description stringlengths 19 1.04k | isomeric_smiles stringlengths 44 100 | labels int64 0 1 |
|---|---|---|
Eseridine is a member of indoles. | C[C@H]([C@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O | 0 |
Solanidine is a steroid alkaloid fundamental parent, a 3beta-hydroxy-Delta(5)-steroid and a solanid-5-en-3-ol. It has a role as a plant metabolite and a toxin. It is a conjugate base of a solanidine(1+). | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(CC=C)O)CCC4=C3C=CC(=C4)O | 0 |
Cumanin is a sesquiterpene lactone. | CC1=C2CC[C@@]([C@@H]2[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)(C)O | 0 |
Penicillin T is a penicillin. | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)Br)C | 0 |
Amabiline is a carboxylic ester obtained by formal condensation of the carboxy group of (2S,3S)-2,3-dihydroxy-2-isopropylbutanoic acid with the hydroxy group of (7aS)-2,3,5,7a-tetrahydropyrrolizin-7-ylmethanol. It has a role as a plant metabolite. It is a member of pyrrolizines, a butyrate ester, a carboxylic ester, a ... | CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C | 0 |
(2R,3R)-nemonapride is an optically active form of nemonapride having (2R,3R)-configuration. It is a conjugate base of a (2R,3R)-nemonapride(1+). It is an enantiomer of a (2S,3S)-nemonapride. | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@@H](CC4=CC5=C(C=C24)OCO5)COC3=O | 0 |
3,8,15-Trihydroxy-12,13-epoxytrichothec-9-en-4-yl acetate is a trichothecene. | CC1=CC2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)C(=O)C4=C(C(=C(C=C4C2=O)OC)OC)OC | 0 |
Macrophorin A is a member of cyclohexenones. | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO)O | 0 |
Glutathionylspermidine is the spermidine amide of glutathione. It has a role as an Escherichia coli metabolite. It is functionally related to a spermidine. It is a conjugate base of a glutathionylspermidinium(2+). | C1C[C@@H]2[C@H]3CCCN4[C@H]3[C@@H](CCC4)CN2C(=O)C1 | 0 |
Quinapril hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of quinapril and hydrogen chloride. A prodrug for quinaprilat hydrochloride (by hydrolysis of the ethyl ester to the corresponding carboxylic acid), it is used as an angiotensin-converting enzyme inhibitor (ACE inhibitor) for th... | C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2OS(=O)(=O)O)O)CCC4=C3C=CC(=C4)O | 0 |
Exatecan mesilate hydrate is a pyranoindolizinoquinoline. | CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C | 0 |
(R,R,R)-alpha-tocopherol is an alpha-tocopherol that has R,R,R configuration. The naturally occurring stereoisomer of alpha-tocopherol, it is found particularly in sunflower and olive oils. It has a role as an antioxidant, a nutraceutical, an antiatherogenic agent, an EC 2.7.11.13 (protein kinase C) inhibitor, an antic... | CCCCCCC[C@@H]1CC(=O)N[C@H](C(=O)O[C@@H](CC(=O)N[C@H](C(=O)O1)CO)CCCCCCC)CO | 0 |
Delta(9)-tetrahydrocannabinol is a diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. The principal psychoactive constituent of the cannabis plant, it is used for treatment of anorexia ass... | COC1=CC2=C(C=C1)[C@@H]3[C@](CO2)(C4=CC5=C(C=C4O3)OCO5)O | 0 |
Marasmic acid is a delta-lactone. | CCOC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C2=CC=CC=C2 | 0 |
DTDP-4-dehydro-2,6-dideoxy-alpha-D-glucose is a dTDP-sugar having 4-dehydro-2,6-dideoxy-alpha-D-glucose as the sugar component. It has a role as a bacterial metabolite. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It is functionally related to a dTDP-D-glucose. It is a conjugate acid of a dTDP-4-dehydro-2,6... | C(CCN)C[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)O)N | 0 |
Quinidine is a cinchona alkaloid consisting of cinchonine with the hydrogen at the 6-position of the quinoline ring substituted by methoxy. It has a role as an alpha-adrenergic antagonist, an antimalarial, an anti-arrhythmia drug, a sodium channel blocker, a muscarinic antagonist, a potassium channel blocker, a P450 in... | CN1C[C@@H](C=C2[C@H]1CC3=CNC4=CC=CC2=C34)C(=O)N | 0 |
Methylprednisolone succinate is a corticosteroid hormone and a hemisuccinate. | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@H]1O)C)O)F)C | 0 |
Androsta-1,4-diene-3,17-dione is a steroid that consists of androstane having double bonds at positions 1 and 4 and two keto groups at positions 3 and 17. It is a 17-oxo steroid, a 3-oxo-Delta(4) steroid and a 3-oxo-Delta(1) steroid. It derives from a hydride of an androstane. | CC1=CC(=O)C2(C(C1)(CCC3(C2(C(=O)C4=C(C3=O)C(=CC=C4)O)O)SC[C@@H](C(=O)O)NC(=O)C)O)O | 0 |
2'-deoxyadenosine is a purine 2'-deoxyribonucleoside having adenine as the nucleobase. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside. | CC1([C@H]2C[C@@H](C(=C[C@H]2C3=C(O1)C(=O)C4=C(C3=O)C=C(C=C4O)O)CO)O)C | 0 |
Medroxyprogesterone is a 3-oxo Delta(4)-steroid that is pregn-4-ene-3,20-dione substituted by an alpha-hydroxy group at position 17 and a methyl group at position 6. It has a role as a contraceptive drug, a progestin and a synthetic oral contraceptive. It is a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy... | CC1=CN2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O | 0 |
Mestanolone is a 3-oxo-5alpha-steroid. | C[C@]12[C@@H](C[C@@H](C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)O)O | 0 |
Maprounic acid is a pentacyclic triterpenoid isolated from Maprounea africana and has been shown to exhibit inhibitory activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=CC(=O)CC[C@]34C | 0 |
Edoxudine is a pyrimidine 2'-deoxyribonucleoside. | 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 | 0 |
17beta-estradiol 3-O-carboxymethyl ether is a 17beta-hydroxy steroid that is 17beta-estradiol in which the 3-hydroxy group carries a carboxymethyl substituent. It has a role as a hapten. It is a 17beta-hydroxy steroid, a monocarboxylic acid and an ether. It is functionally related to a 17beta-estradiol. | CC[C@@H](C(C[C@H](C)NC)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C | 0 |
Oxabolone cipionate is an organic molecular entity. | C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C | 0 |
Tolterodine is a tertiary amine. It has a role as a muscarinic antagonist, a muscle relaxant and an antispasmodic drug. It is functionally related to a p-cresol. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O)CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)O)C | 0 |
Hydroxystenozole is a steroid. It derives from a hydride of an estrane. | [C@@H]1([C@@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)(O)O)C(=O)O)O)O | 0 |
9-Fluoro-11beta-hydroxypregna-4,16-diene-3,20-dione is a 20-oxo steroid. | C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)OP(=O)(O)O | 0 |
3-ADP-2-phosphoglyceric acid is a 3-ADP-glyceric acid having a phosphate group at the 2-position of the glyceric acid moiety. It is a tetronic acid derivative and a 3-ADP-glyceric acid. It is functionally related to a glyceric acid. It is a conjugate acid of a 3-ADP-2-phosphoglycerate(5-). | C1[C@H](OC2=CC(=CC(=C2C1O)O)O)C3=CC(=C(C=C3)O)O | 0 |
Triptonolide is a tetracyclic diterpenoid with formula C20H22O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is a gamma-lactone, an organic heterotetracyclic compound, a member of phenols, a tetracyclic triterpenoid, a cyclic terpene ketone and an aromatic ketone. | C1=CC(=C(C=C1[C@@H]2[C@H]([C@H](C3=C(C=C(C=C3O2)O)O)O)O)O)O | 0 |
Bracteoline is an aporphine alkaloid. | C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O[C@@H]2[C@@H](C(=O)[C@@H]([C@H](O2)CO)O)O)O)O)O | 0 |
11-deoxycortisol is a deoxycortisol that is cortisol in which the hydroxy group at position 11 has been replaced by a hydrogen. It has a role as a mouse metabolite and a human metabolite. It is a glucocorticoid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a deoxycortisol. | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
5,6beta-epoxy-5alpha-cholestan-3beta-ol is a 3beta-hydroxy steroid and an epoxy steroid. It derives from a hydride of a 5alpha-cholestane. | COC1=CC2=C(C=CN=C2C=C1)C(=O)CC[C@@H]3CCNC[C@@H]3C=C | 0 |
(-)-epigallocatechin is a flavan-3,3',4',5,5',7-hexol having (2R,3R)-configuration. It has a role as an antioxidant, a plant metabolite and a food component. It is a flavan-3,3',4',5,5',7-hexol and a catechin. It is an enantiomer of a (+)-epigallocatechin. | CC(=O)O[C@@H]1C[C@@H]2[C@@]3(CCN2CC4=C(C5=C(C=C43)OCO5)OC)[C@@H](C1)O | 0 |
Hesperetin is a trihydroxyflavanone having the three hydroxy gropus located at the 3'-, 5- and 7-positions and an additional methoxy substituent at the 4'-position. It has a role as an antioxidant, an antineoplastic agent and a plant metabolite. It is a monomethoxyflavanone, a trihydroxyflavanone, a member of 3'-hydrox... | CC1=C[C@@H]2[C@H](C[C@@H]3[C@@H]1[C@H](C[C@@]3(C)O)O)C(=C)C(=O)O2 | 0 |
D-nopaline is an amino acid opine resulting from the formal reductive condensation of the amino group of L-arginine with the keto group of 2-oxopentanedioic acid. It is a member of guanidines, a tricarboxylic acid, a secondary amino compound, an amino acid opine, a L-arginine derivative and a D-glutamic acid derivative... | C[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@@H]([C@]4(CC3)C)O)C | 0 |
Val-Arg is a dipeptide formed from L-valine and L-asparagine residues. It has a role as a metabolite. It is functionally related to a L-valine and a L-asparagine. | C1=COC(=C1)CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O | 0 |
Hesperetin 7-O-beta-D-glucoside is a flavanone 7-O-beta-D-glucoside having hesperetin as the flavanone component. It has a role as a metabolite. It is a flavanone 7-O-beta-D-glucoside, a monomethoxyflavanone, a member of 3'-hydroxyflavanones, a dihydroxyflavanone, a monosaccharide derivative and a member of 4'-methoxyf... | C[C@]12[C@@H](CC(=O)C3=COC(=C31)C(=O)C4=C2C=CC5=C4CCC5=O)O | 0 |
(7R)-7,15,17-trihydroxy-11-methyl-12-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one is a macrolide. | C[C@H]1[C@H](CC[C@H](N1)CCCCCCCCCCC2C=C(CN3C2CCC3)CCCCCCCCCC[C@@H]4CC[C@@H]([C@@H](N4)C)O)O | 0 |
Mesembrenone is a member of pyrrolidines. | C[C@@](CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O | 0 |
Levocabastine is a member of piperidines. | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C | 0 |
16alpha,17alpha-dihydroxyprogesterone acetophenide is a 20-oxo steroid that is the cyclic ketal resulting from the formal condensation of the hydroxy groups of algestone with acetophenone. It is a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a cyclic ketal. It is functionally related to an algestone. | CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)CCC(=O)O)C | 0 |
11-Ketoandrosterone is a 3-hydroxy steroid. It has a role as an androgen. | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)Cl)C | 0 |
Alkannin beta,beta-dimethylacrylate is a hydroxy-1,4-naphthoquinone. | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC | 0 |
11-O-Demethylpradinone II is a member of tetracenes and a member of p-quinones. | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@]2(C(=O)C[C@]4([C@H]3CC[C@]4(C)O)C)Br | 0 |
9-Chloro-11beta,17,21-trihydroxypregn-4-ene-3,20-dione 21-acetate is a corticosteroid hormone. | COC1=CC(=C(C=C1)[C@H]2CC3=C(C=C(C=C3)O)OC2)OC | 0 |
16alpha-hydroxyandrost-4-ene-3,17-dione is a 16alpha-hydroxy steroid, a 3-oxo steroid, a 17-oxo steroid, an androstanoid and a secondary alpha-hydroxy ketone. It has a role as a mouse metabolite. | C[C@@]1(C[C@@H]2C[C@]34[C@H](O3)[C@@H](C(=C)[C@]4([C@@H]2C1)C)O)C(=O)O | 0 |
7-dehydrodesmosterol is a 3beta-sterol having the structure of desmosterol with an extra double bond at C-7--C-8. It has a role as a human metabolite and a mouse metabolite. It is functionally related to a desmosterol. | CC1=CC(=O)C2=C(O1)C=C(C(=C2O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O | 0 |
1,2-di-O-palmitoyl-sn-glycero-3-phosphocholine is a 1,2-diacyl-sn-glycero-3-phosphocholine(1+) in which both acyl groups are palmitoyl. It has a role as an epitope. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phosphocholine. | CC1=C(OC(=O)O1)COC(=O)[C@H]2C(S[C@H]3N2C(=O)[C@H]3NC(=O)[C@@H](C4=CC=CC=C4)N)(C)C | 0 |
Pranazepide is a N-acyl-amino acid. | CCOC(=O)[C@@H]1[C@H](O1)C(=O)N[C@@H](CC(C)C)C(=O)NCCC(C)C | 0 |
Beta-D-quinovopyranose is the pyranose form of D-quinovose (6-deoxy-D-glucose) with beta-configuration at the anomeric position. | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)CO)CO | 0 |
Vinpocetine is an alkaloid. It has a role as a geroprotector. | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H]([C@@H]4O)O)C)O)C | 0 |
Blasticidin S is a blasticidin that is an antibiotic obtained from Streptomyces griseochromogene. It has a role as a fungicide, a bacterial metabolite, an antimicrobial agent and a protein synthesis inhibitor. It is an antibiotic antifungal agent and a blasticidin. It is a conjugate base of a blasticidin S(1+). | C([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C(=O)C(=O)O | 0 |
2'-deoxycytosine 5'-monophosphate is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having cytosine as the nucleobase. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate. It is a conjugate acid of a 2'... | COC1=C(C=CC(=C1)O[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)O | 0 |
Deflazacort is a corticosteroid hormone. | CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)[C@@H](C[C@]34C)F)C | 0 |
Pradimicinone II is a member of tetracenes, a member of p-quinones and a carboxylic acid. | CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)CO | 0 |
Ulipristal acetate is a 20-oxo steroid obtained by acetylation of the 17-hydroxy group of (11beta,17alpha)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-oxoestra-4,9-dien-17-ol (ulipristal). A selective progesterone receptor modulator, which is employed as an emergency contraceptive. It has a role as a contraceptive drug, a... | C[C@H](C(=O)O)O[C@H]([C@H](C=O)NC(=O)C)[C@@H]([C@@H](CO)O)O | 0 |
17beta-Hydroxy-2alpha-methyl-5alpha-estran-3-one is a 3-oxo-5alpha-steroid. | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O | 0 |
Sedoheptulose 1,7-bisphosphate is a sedoheptulose derivative and a ketoheptose phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is functionally related to a sedoheptulose. It is a conjugate acid of a sedoheptulose 1,7-bisphosphate(4-). | C1CN[C@@H](C2=CC(=C(C=C21)O)O)CC3=CC=C(C=C3)O | 0 |
Fisetinidol-4alpha-ol is a leucoanthocyanidin. | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COP(=O)(O)O)O)O | 0 |
Bepotastine besylate is an organosulfonate salt obtained by combining equimolar amounts of bepotastine and benzenesulfonic acid. A topical, selective and non-sedating histamine (H1) receptor antagonist used for treatment of itching associated with allergic conjunctivitis. It has a role as a H1-receptor antagonist and a... | C1=CC=C(C=C1)C[C@@H](COC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3)NC(=O)C4=CC=CC=C4 | 0 |
DC-52 is a member of isoquinolines. | COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5C[C@@H](O[C@@H]5OC4=C1)O | 0 |
Polyoxin C is a 5'-deoxyribonucleoside. | C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O | 0 |
Decursin is a member of coumarins. | C[C@H]([C@@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)SCCN=CN)O | 0 |
Fruticosonine is a member of tryptamines. | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C | 0 |
7-Hydroxytrichodermol is a trichothecene. | C[C@H](CSSCC(C)C(=O)N1CCC[C@H]1C(=O)O)C(=O)N2CCC[C@H]2C(=O)O | 0 |
Reboxetine is an aromatic ether. | CC1=C[C@@]2([C@@H](CC3=CNC4=C(C=CC2=C34)Cl)NC)OC1=O | 0 |
3-(n-maleimidopropionyl)biocytin is a peptide. | CCN(CC)C(=O)[C@@]1(C[C@@H]1CN)C2=CC=CC=C2.Cl | 0 |
Templetine is an alkaloid. | CC(C(=O)OC[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)O)O)O)NC(=O)C)O)O)O | 0 |
Calcium pantothenate is a polymer. | CC(=CCC(CO[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H](CO2)O)O)O)O)O)O)C(=C)C)C | 0 |
Terestigmine is a member of indoles. | COC1=C(C=C(C=C1)[C@@H]2[C@@H]3CO[C@H]([C@@H]3CO2)C4=CC5=C(C=C4)OCO5)OC | 0 |
1-amino-1-deoxy-scyllo-inositol 4-phosphate is a scyllo-inositol phosphate having a monophosphate group at the 4-position as well as the hydroxy group at the 1-position replaced by an amino group. It is a conjugate acid of a 1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-). | CO[C@@H]1[C@@H]([C@H]([C@H](O1)[C@@H](CO)O)O)O | 0 |
Tevenel is a sulfonamide. | CC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
12alpha-hydroxy-3-oxo-5beta-cholan-24-oic acid is a 3-oxo-5beta-steroid that is 7-deoxycholic acid in which the hydroxy group at position 3 has undergone formal oxidation to the corresponding ketone. It has a role as a human metabolite. It is a bile acid, a monohydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid and... | CCCCCCCCCCCCCCCC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)C#N | 0 |
Deferrichrome is a homodetic cyclic peptide composed from two units of three glycyl and three N(5)-acetyl-N(5)-hydroxy-L-ornithyl residues. It has a role as a siderophore. It is a homodetic cyclic peptide and a macrocycle. | C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N)C(=O)N | 0 |
Isopenicillin N is a penicillin. It is a conjugate acid of an isopenicillin N(1-). | CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)O | 0 |
N-acetyltyrosine-4-azobenzenearsonic acid is an L-tyrosine derivative having an N(alpha)-acetyl substituent and a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring. It is a monoazo compound and a L-tyrosine derivative. It is functionally related to an arsanilic acid. | C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C(=O)CCC(C)C | 0 |
17alpha,21-dihydroxypregnenolone is a 17alpha-hydroxy steroid, a 21-hydroxy steroid, a 3beta-hydroxy-Delta(5)-steroid, a primary alpha-hydroxy ketone and a tertiary alpha-hydroxy ketone. It has a role as a mouse metabolite. It is functionally related to a pregnenolone. | CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)SC1)C(=O)O | 0 |
SN-38 carboxylic acid is a 2-hydroxy monocarboxylic acid resulting from the hydrolysis of the delta-lactone ring of SN-38. It is a metabolite of SN-38. It has a role as a drug metabolite. It is a member of phenols, a tertiary alcohol, an organonitrogen heterocyclic compound, an organic heterotetracyclic compound, an en... | C[C@]12CCC[C@@]([C@@H]1[C@@H]3[C@@H](CC2)C(=C)C(=O)O3)(C)O | 0 |
Temocaprilat is a non-proteinogenic alpha-amino acid. | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)NC(=O)C)O)CO)O)O | 0 |
(-)-8-Demethylmaritidine is a member of phenanthridines. | C[C@H]1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@]3(C)O)C)[C@@]4([C@@H]1C[C@H](CC4)O)C | 0 |
16-methoxytabersonine is the 16-methoxy derivative of tabersonine. It is a monoterpenoid indole alkaloid, an organic heteropentacyclic compound, a methyl ester and a tertiary amino compound. It is functionally related to a tabersonine. It is a conjugate base of a 16-methoxytabersoninium(1+). | CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 0 |
Cathenamine is a yohimban alkaloid with formula C21H22N2O3, produced by Catharanthus roseus and Rauvolfia serpentina plant species. It has a role as a plant metabolite. It is a yohimban alkaloid, an organic heteropentacyclic compound and a methyl ester. | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3C[C@H]([C@H]4O)F)C | 0 |
1-methylguanosine is guanosine substituted with a methyl group at position N-1. It has a role as a metabolite. | CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)O)(C(=O)O)O)O | 0 |
Cuauhtemone is a sesquiterpenoid. | C1=NC(=C2C(=N1)N(C=N2)[C@@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N[C@@H](CC(=O)O)C(=O)O | 0 |
Diffutin is a flavan glycoside that is (2S)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 5 respectively. It has a role as a plant metabolite. It is a flavan glycoside, a methoxyflavan, a hydroxyflavan, a monosaccharide deriva... | C[C@]12CCC[C@@]([C@@H]1C[C@@H](CC2)C(C)(C)O)(C)O | 0 |
Methotrexate hydrate is a member of folic acids. | CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O | 0 |
Delphinidin 3-O-beta-D-glucoside betaine is an oxonium betaine obtained by deprotonation of the 5 position of delfinidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is an oxonium betaine and an anthocyanidin 3-O-beta-D-glucoside. It is a conjugate base of a delphinidin 3-O-beta-D-glucoside. | C1=NC(=C(N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)N)C(=O)O | 0 |
Spiramine A is a diterpenoid. It derives from a hydride of an atisane. | C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)(O)O | 0 |
Eurycomalactone is a steroid lactone. | CS(=O)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O | 0 |
Podecdysone B is a phytoecdysteroid that consists of 5beta-cholesta-8,14-dien-6-one bearing five hydroxy substituents at positions 2, 3, 20, 22 and 25. It is a 2beta-hydroxy steroid, a 3beta-hydroxy steroid, a 20-hydroxy steroid, a 22-hydroxy steroid, a 26-hydroxy steroid, a 6-oxo steroid and a phytoecdysteroid. | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC=O)C)C | 0 |
Beta-D-Xylp-(1->6)-beta-D-Glcp is a beta-D-Xylp-(1->6)-D-Glcp in which the carbon bearing the anomeric hydroxy group has beta configuration. | CC(C)[C@H]1C(=O)C=C2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3([C@@H]5CN[C@H](C4)O5)C)C | 0 |
Carbidopa-levodopa is an organic molecular entity. | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@H]4[C@@]3(CC[C@H](C4)O)C)C | 0 |
Asn-Gln is a dipeptide composed of L-asparagine and L-glutamine joined by a peptide linkage. It has a role as a metabolite. It is functionally related to a L-asparagine and a L-glutamine. | CN1CCC2=CC3=C(C=C2[C@@H]1[C@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OCO3 | 0 |
Beta-L-arabinose 1-phosphate is the beta-anomer of L-arabinose 1-phosphate. It is a conjugate acid of a beta-L-arabinose 1-phosphate(2-). | C[C@@]12CCC[C@]34[C@@H]1[C@]5(C[C@]67[C@H]3C(=O)[C@H](CC6C4N5C2)C(=C)C7)O | 0 |
Elephantopin is a gamma-lactone. | C[C@H](CC(=O)O)[C@@]1(CC=C2[C@]1([C@@H](CC(=C2C(=O)O)C[C@]34CC[C@H](O3)C(C4)(C)C)O)C)C | 0 |
Debneyol is a sesquiterpenoid. | CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)C | 0 |
5beta-dihydrocortisol is a 17alpha-hydroxy-C21-steroid that is cortisol in which the 4-5 double bond has undergone formal hydrogenation to give the corresponding 5beta- steroid. It is a 21-hydroxy steroid, a 17alpha-hydroxy-C21-steroid, an 11beta-hydroxy steroid, a 3-oxo-5beta-steroid, a primary alpha-hydroxy ketone, a... | CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC5C2O5)C6=C(N3)C=C(C=C6)OC)C(=O)OC | 0 |
5-phospho-beta-D-ribosylamine is the beta-anomer of 5-phospho-D-ribosylamine. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-phospho-beta-D-ribosylaminium(1-). | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4(F)F)C)C | 0 |
5alpha-ergostane is an ergostane. | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)O)C)C | 0 |
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