BASF-AI/PubChemSMILESIsoDescPC · Datasets at Hugging Face

description stringlengths 19 1.04k	isomeric_smiles stringlengths 44 100	labels int64 0 1
Cloxacillin is a semisynthetic penicillin antibiotic carrying a 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido group at position 6. It has a role as an antibacterial agent and an antibacterial drug. It is a semisynthetic derivative, a penicillin allergen and a penicillin. It is functionally related to an oxacillin. It is a conjugate acid of a cloxacillin(1-).	C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)OC3=CC(=CC(=C3O)OC4=CC=C(C=C4)CC=C)CC=C	0
16-hydroxytriptolide is a tetracyclic diterpenoid with formula C20H24O7, originally isolated from the roots and leaves of Tripterygium wilfordii. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is a gamma-lactone, an epoxide, a secondary alcohol, a tetracyclic diterpenoid, a primary alcohol and a diol.	CC(C)C[C@@H](NC(=O)[C@H](CC1=CC=C(C=C1)O)NCC2=CC=CC=C2)NO	0
LSM-1231 is an indolocarbazole.	C1C(=O)C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O	0
PI-200 is an organooxygen compound and an organic heterotricyclic compound.	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O	0
Psorospermin is an organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by a hydroxy group at position 10, a methoxy group at position 5 nad a 2-methyloxiran-2-yl group at position 2. It has a role as a plant metabolite and an antineoplastic agent. It is a member of xanthones, an organic heterotetracyclic compound and an epoxide.	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C)O	0
Parabactin is a member of salicylamides.	C(CCN)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N	0
1-guanidino-1-deoxy-scyllo-inositol is a derivative of scyllo-inositol having a guanidino group in place of the 1-hydroxy group. It is functionally related to a scyllo-inositol. It is a conjugate base of a 1-guanidiniumyl-1-deoxy-scyllo-inositol(1+).	C1=CC(=O)C=C2C1=CC3=C(N2C[C@@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)NC3=O	0
N(2),N(5)-dibenzoyl-L-ornithine is a N(2),N(5)-diacyl-L-ornithine.	[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O	0
2-deoxystreptamine(2+) is an organic cation obtained by protonation of the two free amino groups of 2-deoxystreptamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-deoxystreptamine(1+).	C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F)O	0
Z-Gly-Pro is a peptide.	CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36	0
N,N'-diacetylchitobiose is the N,N'-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a beta-D-glucosaminyl-(1->4)-D-glucosamine.	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3C2=CC=C4[C@]3(CC[C@@H](C4)O)C)C	0
Ethyl abietate is a diterpenoid.	C[C@]1([C@H]2CC[C@@H]([C@]1(C)C(=O)O)O2)C(=O)O	0
(2xi)-D-gluco-heptonic acid is an unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid. It is a monocarboxylic acid and a carbohydrate acid. It is a conjugate acid of a (2xi)-D-gluco-heptonate.	C=C1[C@H]([C@H]([C@](O1)(CO)N2C=NC3=C(N=CN=C32)N)O)O	0
[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine is a diterpenoid.	C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CO	0
Toddalolactone is a member of coumarins.	CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O	0
Cycloartane is a triterpene that is lanostane in which there is a methylene bridge between the 5- and 9-positions. It derives from a hydride of a lanostane.	C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N	0
Actinodaphnine is an organic heteropentacyclic compound 6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinoline bering additional hydroxy and methoxy substituents at positions 10 and 11 respectively. It has a role as an apoptosis inducer, a plant metabolite, a topoisomerase inhibitor, an antifungal agent, an antibacterial agent, an antineoplastic agent and a platelet aggregation inhibitor. It is an organic heteropentacyclic compound, an aromatic ether, a secondary amino compound, a member of phenols and an aporphine alkaloid.	CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4	0
(6aR,11aR)-3,9-dihydroxypterocarpan is a member of pterocarpans.	CC(C)CC(=O)C1=C([C@]23C[C@@H](C([C@H]2CC(=O)[C@@]3(C1=O)O)(C)C)C(=C)C)O	0
Tixocortol is a steroid sulfide in which the sulfanyl group is at C-21 of a polyoxygenated derivative of pregn-4-ene. It has a role as a glucocorticoid receptor agonist. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a steroid sulfide, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.	C[C@H]1CC2=C([C@H]([C@@H]1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5	0
Cularidine is an alkaloid.	C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N)O	0
Methyl alpha-D-mannoside is a methyl mannoside having alpha-configuration at the anomeric centre. It is a methyl mannoside and an alpha-D-mannoside.	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C	0
Helicin is a beta-D-glucoside resultng from the oxidation of the benzylic hydroxy group of salicin to the corresponding aldehyde. It has a role as a metabolite. It is a member of benzaldehydes, a beta-D-glucoside and a monosaccharide derivative. It is functionally related to a salicylaldehyde and a salicin.	CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O	0
2',3'-cyclic AMP is a 2',3'-cyclic purine nucleotide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic AMP(1-).	CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C)C)C	0
3alpha,17alpha-Dihydroxy-5beta-pregnane-11,20-dione is a corticosteroid hormone.	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C	0
Apocholic acid is a cholanoid.	C[C@@H]1C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@@H]4C(=O)C)C)C	0
Levomethadone is a 6-(dimethylamino)-4,4-diphenylheptan-3-one that has (R)-configuration. It is the active enantiomer of methadone and its hydrochloride salt is used to treat adults who are addicted to drugs such as heroin and morphine. It has a role as an antitussive, an opioid analgesic, a mu-opioid receptor agonist and a NMDA receptor antagonist. It is an enantiomer of a dextromethadone.	CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@](C3CC2)(C)CN)C	0
Spiroxasone is an oxo steroid.	C[C@H]([C@H](C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2	0
Helenalin is a sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3 (the 3aS,4S,4aR,7aR,8R,9aR stereoisomer). It has a role as an anti-inflammatory agent, an antineoplastic agent, a plant metabolite and a metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol.	[C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)O2)O)O)O	0
Phenyl N-acetyl-beta-D-glucosaminide is an N-acetyl-beta-D-glucosaminide having phenyl as the anomeric substituent.	C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)CO)O	0
6-methylthioinosine is a thiopurine that is inosine in which the aromatic hydroxy group is replaced by a methylsulfanediyl group. It is a purine ribonucleoside and a thiopurine.	C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C[C@@H](O[C@H]3O)O)C)C(=C)C(=O)O2	0
(4aR,5aS,8aR,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one is an alkaloid.	CC(=O)N[C@@H](CSCC1=C(C=C2C(=C1O)C(=O)C(=C(C2=O)OC)CO)OC)C(=O)O	0
Galanthamine is a benzazepine alkaloid isolated from certain species of daffodils. It has a role as an antidote to curare poisoning, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a cholinergic drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, a tertiary amino compound, a benzazepine alkaloid and a benzazepine alkaloid fundamental parent. It is a conjugate base of a galanthamine(1+).	CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)O)CSC[C@@H](C(=O)O)NC(=O)C)OC)OC	0
N-(3,12-Dihydroxycholan-24-yl)glycine is an aza-steroid.	CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)NCCSSC5=CC=C(C=C5)[N+](=O)[O-]	0
Androisoxazole is a steroid. It derives from a hydride of an estrane.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C	0
Nandrolone decanoate is a steroid ester.	CC(C)C1CCC(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O	0
(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is an ergoline alkaloid.	CC1=CC2=C(C=C1N)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O	0
Bucladesine is a 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-N-butanoyl derivative of 3',5'-cyclic AMP. It has a role as an agonist, a vasodilator agent and a cardiotonic drug. It is a butyrate ester, a 3',5'-cyclic purine nucleotide and a member of butanamides. It is functionally related to a 3',5'-cyclic AMP.	CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC	0
DTMP is the neutral species of thymidine 5'-monophosphate (2'-deoxythymidine 5'-monophosphate). It has a role as a fundamental metabolite. It is a conjugate acid of a dTMP(-). It is an enantiomer of a 1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine.	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O	0
Betamethasone is a glucocorticoid, a 20-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a fluorinated steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, an anti-asthmatic agent and an immunosuppressive agent. It derives from a hydride of a pregnane.	CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O	0
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid is a prostanoid.	C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O	0
(S)-diclofop-methyl is a methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate that is the (S)-enantiomer of diclofop-methyl. It is an enantiomer of a (R)-diclofop-methyl.	CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC	0
9-Fluoro-16alpha-methylpregn-4-ene-3,11,20-trione is a corticosteroid hormone.	C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)Cl	0
3-Ethyl-5alpha-androstane-3alpha,17beta-diol is a 3-hydroxy steroid. It has a role as an androgen.	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)CN5CCOCC5)O	0
(-)-voacangine is a monoterpenoid indole alkaloid with formula C22H28N2O3, isolated from several plant species. It has a role as an angiogenesis inhibitor, an antineoplastic agent and a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester, an organic heteropentacyclic compound and an alkaloid ester. It is a conjugate base of a (-)-voacangine(1+).	C([C@@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O	0
Isoalantolactone is a sesquiterpene lactone of the eudesmanolide group. It has been isolated from Inula helenium. It has a role as an apoptosis inducer, an antifungal agent and a plant metabolite. It is a sesquiterpene lactone and a eudesmane sesquiterpenoid.	CC1=CC(=O)[C@]2(C1=CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C	0
Flunixin meglumine is an organoammonium salt obtained by combining flunixin with one molar equivalent of 1-deoxy-1-(methylamino)-D-glucitol. A relatively potent non-narcotic, nonsteroidal analgesic with anti-inflammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine for treatment of horses, cattle and pigs. It has a role as an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It contains a flunixin(1-).	C[C@@H]1C(=O)[C@@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC[C@]25CO5)COC(=O)C)OC(=O)C	0
Cephradine is a first-generation cephalosporin antibiotic with a methyl substituent at position 3, and a (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetamido substituent at position 7, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and a beta-lactam antibiotic allergen.	CN1CCC2=CC3=C(C=C2[C@@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3	0
Prostaglandin H2 is an oxylipin, an olefinic compound, a secondary alcohol and a prostaglandins H. It has a role as a mouse metabolite. It is a conjugate acid of a prostaglandin H2(1-).	C1CN(C[C@@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5	0
Carapanaubine is a member of indolizines.	C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O	0
Diplodiatoxin is an oxo carboxylic acid.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N	0
Beta-santonin is a santonin.	CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C	0
N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine is an N-[4-(4-nitrophenylphospho)butanoyl]alanine that has R at the chiral carbon. It has a role as an epitope. It is a N-[4-(4-nitrophenylphospho)butanoyl]alanine and a D-alanine derivative. It is an enantiomer of a N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine.	CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)O	0
Epitestosterone is an androstanoid that is the C-17 epimer of testosterone. It has a role as an androgen antagonist and a human metabolite. It is an androstanoid, a 17alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid.	CC1=C[C@H]2[C@@H]([C@H]([C@]34[C@]2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCN(C)C)C(C1)(C)C	0
D-glucaric acid is the D-enantiomer of glucaric acid. It has a role as an antineoplastic agent. It is a conjugate acid of a D-glucarate(1-). It is an enantiomer of a L-glucaric acid.	CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)OC(=O)C	0
Alovudine is a pyrimidine 2',3'-dideoxyribonucleoside.	C=C(C(CO)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	0
AMP-PNP is an adenosine 5'-phosphate.	C1C[C@H]2C=C3[C@@H]4[C@@H]([C@H]2NC1)C5=CC6=C(C=C5CN4CC3O)OCO6	0
N2,N6-bis(2,3-Dihydroxybenzoyl)-L-lysine is a N-acylglycine. It is functionally related to a N-benzoylglycine.	COC1=CC2=C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O	0
3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate is a steroid ester.	C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O	0
4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-ribitol is an amino disaccharide consisting of N-acetyl-D-glucosamine attached to D-ribitol via a beta-(1->4)-linkage; epitope of Staphylococcus aureus. It has a role as an epitope.	CO[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O	0
6-O-alpha-D-glucopyranosyl-D-glucitol is a glycosyl alditol consisting of alpha-D-glucopyranose and D-glucitol residues joined in sequence by a (1->6)-glycosidic bond. It is an O-acyl carbohydrate and a glycosyl alditol. It is functionally related to a beta-D-glucose and a D-glucitol.	C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(O3)O)C)OC)C)C)OC	0
Lactose is a glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form. It has a role as a human metabolite.	COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO	0
Hamacanthin B is an optically active form of hamacanthin A having S-configuration. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp.	CCCCC(=O)O[C@@]1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO	0
Lys-Asn-Lys is an oligopeptide.	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC	0
1-thio-beta-D-glucopyranose is a thiosugar that is beta-D-glucopyranose in which the hydroxy group at position 1 is replaced by a sulfanyl group It is a thiol, a monosaccharide derivative and a thiosugar. It is functionally related to a beta-D-glucose.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)N	0
(20R)-17,20-dihydroxypregn-4-en-3-one is a 17,20-dihydroxypregn-4-en-3-one.	C(CCN)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CO)N	0
Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside) is an anthocyanin cation consisting of pelargonidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It is an anthocyanin cation and a beta-D-glucoside. It is functionally related to a pelargonidin.	CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C	0
(-)-matairesinol is a lignan that is gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer). It has a role as a phytoestrogen, a plant metabolite, an angiogenesis inhibitor and an anti-asthmatic agent. It is a polyphenol, a lignan and a gamma-lactone.	CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O	0
CNDAC is a pyrimidine 2'-deoxyribonucleoside that is 2'-deoxycytidine having a cyano group in the 2'-position. It is the active metabolite of the anti-cancer drug, sapacitabine which is currently in clinical development for the treatment of hematologic malignancies and solid tumors. It has a role as an antineoplastic agent, a drug metabolite and a DNA synthesis inhibitor. It is a pyrimidine 2'-deoxyribonucleoside and a nitrile.	C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O	0
Alpha-tritiated thymidine is a tritiated thymidine having the tritium label on the methyl group of the nucleobase. It is functionally related to a thymidine.	CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O	0
Epi-Friedelanol is a triterpenoid.	CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O	0
4-Deacetylneosolaniol is a trichothecene.	C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O	0
Triptophenolide methyl ether is a tetracyclic diterpenoid with formula C21H26O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a gamma-lactone, an aromatic ether, an organic heterotetracyclic compound and a tetracyclic triterpenoid.	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)CO	0
Trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene is a phenanthrol.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CC[C@]34C)O	0
9,10-Dihydrokadsurenone is a member of benzofurans.	C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O.O	0
Micromelin is a member of coumarins.	C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O	0
Ganodermanondiol is a triterpenoid.	C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O	0
7alpha-hydroxyestradiol is a 7alpha-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 7. It has a role as a human xenobiotic metabolite. It is a 7alpha-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid, a member of phenols and a phenolic steroid. It is functionally related to a 17beta-estradiol. It derives from a hydride of an estrane.	CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@H]4C1=CC(=O)CC4	0
Cyclobuxine D is a steroid alkaloid.	COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)O)O	0
Tetracenomycin C is a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone.	CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl	0
Homoeriodictyol is a trihydroxyflavanone that consists of 3'-methoxyflavanone in which the three hydroxy substituents are located at positions 4', 5, and 7. It has a role as a metabolite and a flavouring agent. It is a monomethoxyflavanone, a trihydroxyflavanone, a member of 3'-methoxyflavanones and a member of 4'-hydroxyflavanones. It is functionally related to an eriodictyol.	C[C@H]1C=C2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@H]4[C@]1([C@H](CC4)C(=O)C)C	0
Alpha,alpha-trehalose 6-phosphate is a trehalose phosphate. It has a role as an Escherichia coli metabolite. It is functionally related to an alpha,alpha-trehalose. It is a conjugate acid of an alpha,alpha-trehalose 6-phosphate(2-).	C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CCC4=O)C	0
3beta-hydroxycholest-5-en-26-oic acid is a steroid acid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a steroid acid, a monocarboxylic acid, a 3beta-sterol, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid. It is functionally related to a cholesterol. It is a conjugate acid of a 3beta-hydroxycholest-5-en-26-oate.	C1=C(C(=C(C(=C1SC[C@@H](C(=O)O)N)O)O)SC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N	0
Tyr-Tyr-Phe is an oligopeptide.	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CCNC)O)O)O	0
Heritonin is a sesquiterpenoid.	CN([C@@H]1CCCC[C@@H]1N2CCCC2)C(=O)C3=CC(=C(C=C3)Cl)Cl	0
Rheochrysin is an anthraquinone.	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)O)OC	0
Candimine is an alkaloid. It has a role as a metabolite.	CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl	0
Silandrin is a flavonolignan isolated from milk thistle, Silybum marianum, and has been shown to exhibit hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a flavonolignan, a benzodioxine, an aromatic ether and a polyphenol.	CC[C@@]12CC[C@@H]3[C@@H]([C@H]1CC[C@@]2(C#C)O)CCC4=CC(=O)CC[C@@H]34	0
Beta-Zearalanol is a macrolide.	C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@]4(C)O)C	0
Knightinol is a tropane alkaloid.	CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	0
Ribothymidine is a methyluridine having a single methyl substituent at the 5-position on the uracil ring. It has a role as a human metabolite, an Escherichia coli metabolite and an antigen.	C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)CN=[N+]=[N-])O)[N+](=O)[O-]	0
Fluorometholone acetate is a steroid ester resulting from the formal condensation of the 17-hydroxy function of fluorometholone with acetic acid. Used in the treatment of steroid responsive inflammatory conditions of the palpebral and bulbar conjunctiva, cornea, and anterior segment of the eye. It has a role as an anti-inflammatory drug. It is a steroid ester, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, an acetate ester and a fluorinated steroid. It is functionally related to a Delta(1)-progesterone and a fluorometholone.	C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.Cl	0
Beta-D-allose is a D-allopyranose with a beta-configuration at the anomeric position. It is an enantiomer of a beta-L-allose.	C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O)N)O	0
Miserotoxin is a beta-D-glucoside having 3-nitropropyl as the anomeric alkyl group. It has a role as a phytotoxin. It is a C-nitro compound and a beta-D-glucoside. It is functionally related to a beta-D-glucose.	CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@@H]3[C@@H](O3)[C@H]4[C@H]2CC[C@H]5[C@@]4(CCC(=O)C5)C)C	0
Pyrophen is a member of 2-pyranones and an aromatic ether.	CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC=C[C@@]5(C(=O)O4)C)C	0
(S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA is a tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position. It has a role as an epitope. It is an azamacrocycle and a tetracarboxylic acid. It is functionally related to a DOTA.	CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C.O.O.O	0
2-trans,6-trans,10-trans-geranylgeranyl diphosphate is the all-trans-isomer of geranylgeranyl diphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-).	CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.O	0
(+)-pronuciferine is an isoquinoline alkaloid isolated from Berberis coletioides. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a cyclic ketone and an organic heterotetracyclic compound.	C1=CC(=CC=C1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]	0
D-Glycero-D-gulo-Heptose is a heptose.	CCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O)OC(=O)CCCCC	0
Phenyl D-glucopyranosiduronic acid is a glycoside.	C1=CN(C=C(C1=N)C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	0
Astilbin is a flavanone glycoside that is (+)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has a role as a radical scavenger, an anti-inflammatory agent and a plant metabolite. It is an alpha-L-rhamnoside, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone, a flavanone glycoside, a monosaccharide derivative and a member of 4'-hydroxyflavanones. It is functionally related to a (+)-taxifolin. It is an enantiomer of a neoastilbin.	C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC(=O)CC[N+](=O)[O-])O)O	0

Cloxacillin is a semisynthetic penicillin antibiotic carrying a 3-(2-chlorophenyl)-5-methylisoxazole-4-carboxamido group at position 6. It has a role as an antibacterial agent and an antibacterial drug. It is a semisynthetic derivative, a penicillin allergen and a penicillin. It is functionally related to an oxacillin. It is a conjugate acid of a cloxacillin(1-).

C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)OC3=CC(=CC(=C3O)OC4=CC=C(C=C4)CC=C)CC=C

0

16-hydroxytriptolide is a tetracyclic diterpenoid with formula C20H24O7, originally isolated from the roots and leaves of Tripterygium wilfordii. It has a role as a plant metabolite, a rat metabolite and a xenobiotic metabolite. It is a gamma-lactone, an epoxide, a secondary alcohol, a tetracyclic diterpenoid, a primary alcohol and a diol.

CC(C)C[C@@H](NC(=O)[C@H](CC1=CC=C(C=C1)O)NCC2=CC=CC=C2)NO

0

LSM-1231 is an indolocarbazole.

C1C(=O)C2=C(NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

0

PI-200 is an organooxygen compound and an organic heterotricyclic compound.

C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4([C@H](CO)O)O)C)O

0

Psorospermin is an organic heterotetracyclic compound that is 1,2-dihydro-6H-furo[2,3-c]xanthene substituted by a hydroxy group at position 10, a methoxy group at position 5 nad a 2-methyloxiran-2-yl group at position 2. It has a role as a plant metabolite and an antineoplastic agent. It is a member of xanthones, an organic heterotetracyclic compound and an epoxide.

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C)O

0

Parabactin is a member of salicylamides.

C(CCN)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)O)N

0

1-guanidino-1-deoxy-scyllo-inositol is a derivative of scyllo-inositol having a guanidino group in place of the 1-hydroxy group. It is functionally related to a scyllo-inositol. It is a conjugate base of a 1-guanidiniumyl-1-deoxy-scyllo-inositol(1+).

C1=CC(=O)C=C2C1=CC3=C(N2C[C@@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)NC3=O

0

N(2),N(5)-dibenzoyl-L-ornithine is a N(2),N(5)-diacyl-L-ornithine.

[C@H]1([C@@H]([C@H]([C@@H]([C@H]([C@@H]1OP(=O)(O)O)O)OP(=O)(O)O)OP(=O)(O)O)O)O

0

2-deoxystreptamine(2+) is an organic cation obtained by protonation of the two free amino groups of 2-deoxystreptamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 2-deoxystreptamine(1+).

C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)F)O

0

Z-Gly-Pro is a peptide.

CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36

0

N,N'-diacetylchitobiose is the N,N'-diacetylated derivative of chitobiose, but with no stereodesignation for the anomeric carbon atom. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a beta-D-glucosaminyl-(1->4)-D-glucosamine.

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3C2=CC=C4[C@]3(CC[C@@H](C4)O)C)C

0

Ethyl abietate is a diterpenoid.

C[C@]1([C@H]2CC[C@@H]([C@]1(C)C(=O)O)O2)C(=O)O

0

(2xi)-D-gluco-heptonic acid is an unspecified mixture of (2R)- and 2(S)-D-gluco-heptonic acid. It is a monocarboxylic acid and a carbohydrate acid. It is a conjugate acid of a (2xi)-D-gluco-heptonate.

C=C1[C@H]([C@H]([C@](O1)(CO)N2C=NC3=C(N=CN=C32)N)O)O

0

[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine is a diterpenoid.

C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)CO

0

Toddalolactone is a member of coumarins.

CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C5[C@H](CCC6=C5C(=CC(=C6C)F)N=C4C3=C2)N)O

0

Cycloartane is a triterpene that is lanostane in which there is a methylene bridge between the 5- and 9-positions. It derives from a hydride of a lanostane.

C1=CC=C(C=C1)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)O)N

0

Actinodaphnine is an organic heteropentacyclic compound 6,7,7a,8-tetrahydro-5H-benzo[g][1,3]dioxolo[4',5':4,5]benzo[1,2,3-de]quinoline bering additional hydroxy and methoxy substituents at positions 10 and 11 respectively. It has a role as an apoptosis inducer, a plant metabolite, a topoisomerase inhibitor, an antifungal agent, an antibacterial agent, an antineoplastic agent and a platelet aggregation inhibitor. It is an organic heteropentacyclic compound, an aromatic ether, a secondary amino compound, a member of phenols and an aporphine alkaloid.

CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC=CC=C4

0

(6aR,11aR)-3,9-dihydroxypterocarpan is a member of pterocarpans.

CC(C)CC(=O)C1=C([C@]23C[C@@H](C([C@H]2CC(=O)[C@@]3(C1=O)O)(C)C)C(=C)C)O

0

Tixocortol is a steroid sulfide in which the sulfanyl group is at C-21 of a polyoxygenated derivative of pregn-4-ene. It has a role as a glucocorticoid receptor agonist. It is an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a steroid sulfide, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.

C[C@H]1CC2=C([C@H]([C@@H]1C)C3=CC4=C(C=C3)OCO4)C5=C(C=C2)OCO5

0

Cularidine is an alkaloid.

C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N)O

0

Methyl alpha-D-mannoside is a methyl mannoside having alpha-configuration at the anomeric centre. It is a methyl mannoside and an alpha-D-mannoside.

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)O)C

0

Helicin is a beta-D-glucoside resultng from the oxidation of the benzylic hydroxy group of salicin to the corresponding aldehyde. It has a role as a metabolite. It is a member of benzaldehydes, a beta-D-glucoside and a monosaccharide derivative. It is functionally related to a salicylaldehyde and a salicin.

CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O

0

2',3'-cyclic AMP is a 2',3'-cyclic purine nucleotide. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2',3'-cyclic AMP(1-).

CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4OC(=O)C)C)C

0

3alpha,17alpha-Dihydroxy-5beta-pregnane-11,20-dione is a corticosteroid hormone.

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C

0

Apocholic acid is a cholanoid.

C[C@@H]1C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@@H]4C(=O)C)C)C

0

Levomethadone is a 6-(dimethylamino)-4,4-diphenylheptan-3-one that has (R)-configuration. It is the active enantiomer of methadone and its hydrochloride salt is used to treat adults who are addicted to drugs such as heroin and morphine. It has a role as an antitussive, an opioid analgesic, a mu-opioid receptor agonist and a NMDA receptor antagonist. It is an enantiomer of a dextromethadone.

CC(C)C1=CC2=C(C=C1)[C@]3(CCC[C@@](C3CC2)(C)CN)C

0

Spiroxasone is an oxo steroid.

C[C@H]([C@H](C)N1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2

0

Helenalin is a sesquiterpene lactone that is 3,3a,4,4a,7a,8,9,9a-octahydroazuleno[6,5-b]furan-2,5-dione substituted by a hydroxy group at position 4, methyl groups at positions 4a and 8 and a methylidene group at position 3 (the 3aS,4S,4aR,7aR,8R,9aR stereoisomer). It has a role as an anti-inflammatory agent, an antineoplastic agent, a plant metabolite and a metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a sesquiterpene lactone and a secondary alcohol.

[C@@H]1([C@@H]([C@H]([C@H]2[C@@H]([C@@H]1O)O2)O)O)O

0

Phenyl N-acetyl-beta-D-glucosaminide is an N-acetyl-beta-D-glucosaminide having phenyl as the anomeric substituent.

C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)CO)O

0

6-methylthioinosine is a thiopurine that is inosine in which the aromatic hydroxy group is replaced by a methylsulfanediyl group. It is a purine ribonucleoside and a thiopurine.

C[C@@H]1C[C@@H]2[C@H](C[C@]3([C@H]1C[C@@H](O[C@H]3O)O)C)C(=C)C(=O)O2

0

(4aR,5aS,8aR,15bR)-10,11-dimethoxy-4a,5,5a,7,8,13a,15,15a,15b,16-decahydro-2H-4,6-methanoindolo[3,2,1-ij]oxepino[2,3,4-de]pyrrolo[2,3-h]quinoline-14-one is an alkaloid.

CC(=O)N[C@@H](CSCC1=C(C=C2C(=C1O)C(=O)C(=C(C2=O)OC)CO)OC)C(=O)O

0

Galanthamine is a benzazepine alkaloid isolated from certain species of daffodils. It has a role as an antidote to curare poisoning, an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a cholinergic drug, an EC 3.1.1.8 (cholinesterase) inhibitor and a plant metabolite. It is an organic heterotetracyclic compound, a tertiary amino compound, a benzazepine alkaloid and a benzazepine alkaloid fundamental parent. It is a conjugate base of a galanthamine(1+).

CC1=C(C(=O)C2=CC(=C(C(=C2C1=O)O)CSC[C@@H](C(=O)O)NC(=O)C)OC)OC

0

N-(3,12-Dihydroxycholan-24-yl)glycine is an aza-steroid.

CC1=C(C(=O)C2=C(C1=O)N3C[C@H]4[C@@H]([C@@]3([C@@H]2COC(=O)N)OC)N4)NCCSSC5=CC=C(C=C5)[N+](=O)[O-]

0

Androisoxazole is a steroid. It derives from a hydride of an estrane.

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C

0

Nandrolone decanoate is a steroid ester.

CC(C)C1CCC(CC1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O

0

(6aR,9R)-N-[(2S)-1-hydroxybutan-2-yl]-4,7-dimethyl-6,6a,8,9-tetrahydroindolo[4,3-fg]quinoline-9-carboxamide is an ergoline alkaloid.

CC1=CC2=C(C=C1N)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O

0

Bucladesine is a 3',5'-cyclic purine nucleotide that is the 2'-butanoate ester and 6-N-butanoyl derivative of 3',5'-cyclic AMP. It has a role as an agonist, a vasodilator agent and a cardiotonic drug. It is a butyrate ester, a 3',5'-cyclic purine nucleotide and a member of butanamides. It is functionally related to a 3',5'-cyclic AMP.

CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)OC

0

DTMP is the neutral species of thymidine 5'-monophosphate (2'-deoxythymidine 5'-monophosphate). It has a role as a fundamental metabolite. It is a conjugate acid of a dTMP(-). It is an enantiomer of a 1-(2-deoxy-5-O-phosphono-beta-L-ribofuranosyl)thymine.

C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OP(=O)(O)O)O)O)OP(=O)(O)O

0

Betamethasone is a glucocorticoid, a 20-oxo steroid, a 21-hydroxy steroid, a 17alpha-hydroxy steroid, a fluorinated steroid, an 11beta-hydroxy steroid, a 3-oxo-Delta(1),Delta(4)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug, an anti-asthmatic agent and an immunosuppressive agent. It derives from a hydride of a pregnane.

CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O

0

7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid is a prostanoid.

C[C@@H]1C2=C(C[C@H](O1)CC(=O)O)C(=O)C3=C(C2=O)C(=CC=C3)O

0

(S)-diclofop-methyl is a methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate that is the (S)-enantiomer of diclofop-methyl. It is an enantiomer of a (R)-diclofop-methyl.

CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)O)OC

0

9-Fluoro-16alpha-methylpregn-4-ene-3,11,20-trione is a corticosteroid hormone.

C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@]4(C)O)C)O)Cl

0

3-Ethyl-5alpha-androstane-3alpha,17beta-diol is a 3-hydroxy steroid. It has a role as an androgen.

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)CN5CCOCC5)O

0

(-)-voacangine is a monoterpenoid indole alkaloid with formula C22H28N2O3, isolated from several plant species. It has a role as an angiogenesis inhibitor, an antineoplastic agent and a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester, an organic heteropentacyclic compound and an alkaloid ester. It is a conjugate base of a (-)-voacangine(1+).

C([C@@H]1[C@@H]([C@@H]([C@@H](C(O1)O)O)O)O)O

0

Isoalantolactone is a sesquiterpene lactone of the eudesmanolide group. It has been isolated from Inula helenium. It has a role as an apoptosis inducer, an antifungal agent and a plant metabolite. It is a sesquiterpene lactone and a eudesmane sesquiterpenoid.

CC1=CC(=O)[C@]2(C1=CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C

0

Flunixin meglumine is an organoammonium salt obtained by combining flunixin with one molar equivalent of 1-deoxy-1-(methylamino)-D-glucitol. A relatively potent non-narcotic, nonsteroidal analgesic with anti-inflammatory, anti-endotoxic and anti-pyretic properties; used in veterinary medicine for treatment of horses, cattle and pigs. It has a role as an antipyretic, a non-narcotic analgesic, a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It contains a flunixin(1-).

C[C@@H]1C(=O)[C@@H]([C@@]2([C@@H]([C@@]13C[C@H](OC3=O)C4=COC=C4)CCC[C@]25CO5)COC(=O)C)OC(=O)C

0

Cephradine is a first-generation cephalosporin antibiotic with a methyl substituent at position 3, and a (2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetamido substituent at position 7, of the cephem skeleton. It has a role as an antibacterial drug. It is a cephalosporin and a beta-lactam antibiotic allergen.

CN1CCC2=CC3=C(C=C2[C@@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3

0

Prostaglandin H2 is an oxylipin, an olefinic compound, a secondary alcohol and a prostaglandins H. It has a role as a mouse metabolite. It is a conjugate acid of a prostaglandin H2(1-).

C1CN(C[C@@H]1C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N)CCC4=CC5=C(C=C4)OCC5

0

Carapanaubine is a member of indolizines.

C([C@@H]1[C@H]([C@@H](C(O1)(CO)O)O)O)OP(=O)(O)O

0

Diplodiatoxin is an oxo carboxylic acid.

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@@H](C(=O)O)N)O)O)N

0

Beta-santonin is a santonin.

CCCCCC[C@@H]1[C@H]([C@@H](OC(=O)[C@H]([C@H](OC1=O)C)NC(=O)C2=C(C(=CC=C2)NC=O)O)C)OC(=O)CC(C)C

0

N-[4-(4-nitrophenylphospho)butanoyl]-D-alanine is an N-[4-(4-nitrophenylphospho)butanoyl]alanine that has R at the chiral carbon. It has a role as an epitope. It is a N-[4-(4-nitrophenylphospho)butanoyl]alanine and a D-alanine derivative. It is an enantiomer of a N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine.

CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)O

0

Epitestosterone is an androstanoid that is the C-17 epimer of testosterone. It has a role as an androgen antagonist and a human metabolite. It is an androstanoid, a 17alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid.

CC1=C[C@H]2[C@@H]([C@H]([C@]34[C@]2(NC5=CC=CC=C53)N(CC4)C)C6=C(C7=CC=CC=C7N6)CCN(C)C)C(C1)(C)C

0

D-glucaric acid is the D-enantiomer of glucaric acid. It has a role as an antineoplastic agent. It is a conjugate acid of a D-glucarate(1-). It is an enantiomer of a L-glucaric acid.

CCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CC[C@@H](O2)[C@@H](CCCCCCCCCCCCC3=C[C@@H](OC3=O)C)O)OC(=O)C

0

Alovudine is a pyrimidine 2',3'-dideoxyribonucleoside.

C=C(C(CO)O)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

0

AMP-PNP is an adenosine 5'-phosphate.

C1C[C@H]2C=C3[C@@H]4[C@@H]([C@H]2NC1)C5=CC6=C(C=C5CN4CC3O)OCO6

0

N2,N6-bis(2,3-Dihydroxybenzoyl)-L-lysine is a N-acylglycine. It is functionally related to a N-benzoylglycine.

COC1=CC2=C(C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C1)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O

0

3-Methoxy-16-methylestra-1,3,5(10)-triene-16beta,17beta-diol 17-acetate is a steroid ester.

C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O

0

4-O-(2-acetamido-2-deoxy-beta-D-glucopyranosyl)-D-ribitol is an amino disaccharide consisting of N-acetyl-D-glucosamine attached to D-ribitol via a beta-(1->4)-linkage; epitope of Staphylococcus aureus. It has a role as an epitope.

CO[C@@H]1C[C@H]2[C@@]3(C=C1)[C@H](CN2CC4=CC5=C(C=C34)OCO5)O

0

6-O-alpha-D-glucopyranosyl-D-glucitol is a glycosyl alditol consisting of alpha-D-glucopyranose and D-glucitol residues joined in sequence by a (1->6)-glycosidic bond. It is an O-acyl carbohydrate and a glycosyl alditol. It is functionally related to a beta-D-glucose and a D-glucitol.

C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2C(=O)C(=C([C@@H]4CC(O3)O)C)OC)C)C)OC

0

Lactose is a glycosylglucose disaccharide, found most notably in milk, that consists of D-galactose and D-glucose fragments bonded through a beta-1->4 glycosidic linkage. The glucose fragment can be in either the alpha- or beta-pyranose form, whereas the galactose fragment can only have the beta-pyranose form. It has a role as a human metabolite.

COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO

0

Hamacanthin B is an optically active form of hamacanthin A having S-configuration. It is an antifungal drug isolated from deep water marine sponge Hamacantha sp.

CCCCC(=O)O[C@@]1(CCC2C1(CC(C3C2CCC4=CC(=O)CCC34C)O)C)C(=O)CO

0

Lys-Asn-Lys is an oligopeptide.

CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1CC4=NC=CC5=CC(=C(C=C54)OC)OC)OC)OC

0

1-thio-beta-D-glucopyranose is a thiosugar that is beta-D-glucopyranose in which the hydroxy group at position 1 is replaced by a sulfanyl group It is a thiol, a monosaccharide derivative and a thiosugar. It is functionally related to a beta-D-glucose.

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O)N

0

(20R)-17,20-dihydroxypregn-4-en-3-one is a 17,20-dihydroxypregn-4-en-3-one.

C(CCN)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CO)N

0

Pelargonidin 3-O-(6-O-malonyl-beta-D-glucoside) is an anthocyanin cation consisting of pelargonidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It is an anthocyanin cation and a beta-D-glucoside. It is functionally related to a pelargonidin.

CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C

0

(-)-matairesinol is a lignan that is gamma-butyrolactone in which the 3 and 4 positions are substituted by 4-hydroxy-3-methoxybenzyl groups (the 3R,4R-diastereomer). It has a role as a phytoestrogen, a plant metabolite, an angiogenesis inhibitor and an anti-asthmatic agent. It is a polyphenol, a lignan and a gamma-lactone.

CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OCC3=CC=CC=C3)O

0

CNDAC is a pyrimidine 2'-deoxyribonucleoside that is 2'-deoxycytidine having a cyano group in the 2'-position. It is the active metabolite of the anti-cancer drug, sapacitabine which is currently in clinical development for the treatment of hematologic malignancies and solid tumors. It has a role as an antineoplastic agent, a drug metabolite and a DNA synthesis inhibitor. It is a pyrimidine 2'-deoxyribonucleoside and a nitrile.

C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O

0

Alpha-tritiated thymidine is a tritiated thymidine having the tritium label on the methyl group of the nucleobase. It is functionally related to a thymidine.

CC(=O)CCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O

0

Epi-Friedelanol is a triterpenoid.

CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O

0

4-Deacetylneosolaniol is a trichothecene.

C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O

0

Triptophenolide methyl ether is a tetracyclic diterpenoid with formula C21H26O3, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a gamma-lactone, an aromatic ether, an organic heterotetracyclic compound and a tetracyclic triterpenoid.

C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)CO

0

Trans-3,4-Dihydro-3,4-dihydroxy-7,12-dimethylbenz[a]anthracene is a phenanthrol.

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CC[C@]34C)O

0

9,10-Dihydrokadsurenone is a member of benzofurans.

C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O.O

0

Micromelin is a member of coumarins.

C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

0

Ganodermanondiol is a triterpenoid.

C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O

0

7alpha-hydroxyestradiol is a 7alpha-hydroxy steroid that is 17beta-estradiol substituted by an alpha-hydroxy group at position 7. It has a role as a human xenobiotic metabolite. It is a 7alpha-hydroxy steroid, a 17beta-hydroxy steroid, a 3-hydroxy steroid, a member of phenols and a phenolic steroid. It is functionally related to a 17beta-estradiol. It derives from a hydride of an estrane.

CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@H]4C1=CC(=O)CC4

0

Cyclobuxine D is a steroid alkaloid.

COC1=C(C=C(C=C1O)[C@@H]2[C@@H](CC3=C(C=C(C=C3O2)O)O)O)O

0

Tetracenomycin C is a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone.

CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=CC=C2)C(=O)CCl

0

Homoeriodictyol is a trihydroxyflavanone that consists of 3'-methoxyflavanone in which the three hydroxy substituents are located at positions 4', 5, and 7. It has a role as a metabolite and a flavouring agent. It is a monomethoxyflavanone, a trihydroxyflavanone, a member of 3'-methoxyflavanones and a member of 4'-hydroxyflavanones. It is functionally related to an eriodictyol.

C[C@H]1C=C2[C@@H](CCC3=CC(=O)CC[C@@]32C)[C@H]4[C@]1([C@H](CC4)C(=O)C)C

0

Alpha,alpha-trehalose 6-phosphate is a trehalose phosphate. It has a role as an Escherichia coli metabolite. It is functionally related to an alpha,alpha-trehalose. It is a conjugate acid of an alpha,alpha-trehalose 6-phosphate(2-).

C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CCC4=O)C

0

3beta-hydroxycholest-5-en-26-oic acid is a steroid acid resulting from the oxidation of one of the terminal methyl groups of cholesterol to the corresponding aldehyde. It has a role as a bacterial metabolite. It is a steroid acid, a monocarboxylic acid, a 3beta-sterol, a cholestanoid and a 3beta-hydroxy-Delta(5)-steroid. It is functionally related to a cholesterol. It is a conjugate acid of a 3beta-hydroxycholest-5-en-26-oate.

C1=C(C(=C(C(=C1SC[C@@H](C(=O)O)N)O)O)SC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N

0

Tyr-Tyr-Phe is an oligopeptide.

C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CCNC)O)O)O

0

Heritonin is a sesquiterpenoid.

CN([C@@H]1CCCC[C@@H]1N2CCCC2)C(=O)C3=CC(=C(C=C3)Cl)Cl

0

Rheochrysin is an anthraquinone.

CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)O)O)OC

0

Candimine is an alkaloid. It has a role as a metabolite.

CC(=O)O[C@@H]1[C@@H](SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl

0

Silandrin is a flavonolignan isolated from milk thistle, Silybum marianum, and has been shown to exhibit hepatoprotective activity. It has a role as a metabolite and a hepatoprotective agent. It is a flavonolignan, a benzodioxine, an aromatic ether and a polyphenol.

CC[C@@]12CC[C@@H]3[C@@H]([C@H]1CC[C@@]2(C#C)O)CCC4=CC(=O)CC[C@@H]34

0

Beta-Zearalanol is a macrolide.

C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@]4(C)O)C

0

Knightinol is a tropane alkaloid.

CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

0

Ribothymidine is a methyluridine having a single methyl substituent at the 5-position on the uracil ring. It has a role as a human metabolite, an Escherichia coli metabolite and an antigen.

C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)CN=[N+]=[N-])O)[N+](=O)[O-]

0

Fluorometholone acetate is a steroid ester resulting from the formal condensation of the 17-hydroxy function of fluorometholone with acetic acid. Used in the treatment of steroid responsive inflammatory conditions of the palpebral and bulbar conjunctiva, cornea, and anterior segment of the eye. It has a role as an anti-inflammatory drug. It is a steroid ester, a glucocorticoid, a 3-oxo-Delta(1),Delta(4)-steroid, a 20-oxo steroid, an 11beta-hydroxy steroid, an acetate ester and a fluorinated steroid. It is functionally related to a Delta(1)-progesterone and a fluorometholone.

C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.Cl

0

Beta-D-allose is a D-allopyranose with a beta-configuration at the anomeric position. It is an enantiomer of a beta-L-allose.

C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)O)N)O

0

Miserotoxin is a beta-D-glucoside having 3-nitropropyl as the anomeric alkyl group. It has a role as a phytotoxin. It is a C-nitro compound and a beta-D-glucoside. It is functionally related to a beta-D-glucose.

CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@@H]3[C@@H](O3)[C@H]4[C@H]2CC[C@H]5[C@@]4(CCC(=O)C5)C)C

0

Pyrophen is a member of 2-pyranones and an aromatic ether.

CC(C)[C@@H]1[C@]23[C@H](O2)[C@@H]4[C@@H]5[C@@](C3=CC(=O)O1)(CC=C[C@@]5(C(=O)O4)C)C

0

(S)-2-{4-[2-(2-hydroxyethylthio)acetamido]benzyl}-DOTA is a tetracarboxylic acid that is an optically active twelve-membered tetraazamacrocycle having a carboxymethyl group attached to each of the nitrogens and a 4-substituted benzyl group at the 2-position. It has a role as an epitope. It is an azamacrocycle and a tetracarboxylic acid. It is functionally related to a DOTA.

CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C.O.O.O

0

2-trans,6-trans,10-trans-geranylgeranyl diphosphate is the all-trans-isomer of geranylgeranyl diphosphate. It has a role as a mouse metabolite. It is a conjugate acid of a 2-trans,6-trans,10-trans-geranylgeranyl diphosphate(3-).

CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.CC(C)(C)NC[C@@H](COC1=NSN=C1N2CCOCC2)O.O

0

(+)-pronuciferine is an isoquinoline alkaloid isolated from Berberis coletioides. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a cyclic ketone and an organic heterotetracyclic compound.

C1=CC(=CC=C1CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]

0

D-Glycero-D-gulo-Heptose is a heptose.

CCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H]([C@H](C([C@H]([C@@H]1O)O)O)O)O)OC(=O)CCCCC

0

Phenyl D-glucopyranosiduronic acid is a glycoside.

C1=CN(C=C(C1=N)C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

0

Astilbin is a flavanone glycoside that is (+)-taxifolin substituted by a alpha-L-rhamnosyl moiety at position 3 via a glycosidic linkage. It has a role as a radical scavenger, an anti-inflammatory agent and a plant metabolite. It is an alpha-L-rhamnoside, a member of 3'-hydroxyflavanones, a tetrahydroxyflavanone, a flavanone glycoside, a monosaccharide derivative and a member of 4'-hydroxyflavanones. It is functionally related to a (+)-taxifolin. It is an enantiomer of a neoastilbin.

C(C[N+](=O)[O-])C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC(=O)CC[N+](=O)[O-])O)O

0