jablonkagroup/chebi_20 huggingface dataset:
SMILES: C1=CC(=CC=C1F)Br
The molecule is a member of the class of bromobenzenes that is bromobenzene carrying a fluoro atom at position 4. It is a member of bromobenzenes and a member of monofluorobenzenes.
SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)NCC(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CN=CN5)C(=O)N[C@@H](CC6=CN=CN6)C(=O)O)N
The molecule is an oligopeptide comprising L-tryptophan, L-tyrosine, glycine, L-tyrosine, and two L-histidine residues coupled in sequence by peptide linkages. It has a role as an epitope.
SMILES: C1=CC(=CC=C1CSC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl
The molecule is a member of the class of imidazoles that is 1-ethyl-1H-imidazole in which one of the hydrogens of the methyl group is replaced by a (4-chlorobenzyl)sulfanediyl group while a second is replaced by a 2,4-dichlorophenyl group. It is a member of imidazoles, an organic sulfide, a dichlorobenzene and a member of monochlorobenzenes.
SMILES: CCCC(=O)N[C@@H](C(C)C)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@H](C2=O)NC(=O)[C@@H](NC1=O)CCCCN)O)[C@H](C)CC)C)CC3=CC(=C(C=C3)OC)Br)C(C)C)C
The molecule is a 19-membered cyclodepsipeptide isolated from Floridian marine cyanobacterium Lyngbya sp. It exhibits inhibitory activity towards the enzyme trypsin. It has a role as a metabolite, a serine protease inhibitor and an EC 3.4.21.4 (trypsin) inhibitor. It is a cyclodepsipeptide, an organobromine compound and a macrocycle.
SMILES: C[C@H]1C/C=C/C(=O)[C@H]([C@H](C/C=C/C2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O
The molecule is a macrolide that is the 7-oxo derivative of zeaenol (the 5E stereoisomer). Isolated from Fungi, it exhibits cytotoxic, antibacterial and inhibitory activity against NF-kappaB. It has a role as a metabolite, an antibacterial agent, a NF-kappaB inhibitor and an antineoplastic agent. It is an aromatic ether, a macrolide, a member of phenols, a secondary alcohol and a secondary alpha-hydroxy ketone.
SMILES: B([C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O
The molecule is a C-terminal boronic acid petide that is N-acetyl-D-phenylalanyl-L-prolyl-L-arginine in which the C-termnal carboxy group has been replaced by a borono (-B(OH)2) group. A thrombin (Factor IIa) inhibitor, thereby acting as an anticoagulant. It has a role as an EC 3.4.21.5 (thrombin) inhibitor and an anticoagulant. It is a C-terminal boronic acid peptide, a member of acetamides and a member of guanidines. It is a conjugate base of an Ac-(D)Phe-Pro-boroArg-OH(1+).
SMILES: C1CC(=O)[C@@H]([C@H]1CC(=O)O)CCCCCOS(=O)(=O)O
The molecule is a dihydrojasmonic acid that is 9,10-dihydrojasmonic acid in which one of the methyl hydrogens at position 12 has been replaced by a sulfooxy group. It has a role as a plant metabolite. It is a dihydrojasmonic acid and an alkyl sulfate.
SMILES: C[C@@H]1[C@@H]2C[C@]([C@@H](/C=C/C=C(/CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)C[C@@H]([C@]4([C@H]1O4)C)OC(=O)C(C)C)C)\\C)OC)(NC(=O)O2)O
The molecule is a polyketide antibiotic that is isolated from Actinosynnema pretiosum and also exhibits antitumour activity. It has a role as an antimicrobial agent, a metabolite and an antineoplastic agent. It is a polyketide, a macrocycle, a lactam, an epoxide, a carboxylic ester, a carbamate ester, an aromatic ether and a member of monochlorobenzenes.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@H](O[C@@H]([C@@H]3O)CO)O)NC(=O)C)CO)O)O)O)O)O
The molecule is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and N-acetyl-alpha-D-galactopyranosamine residues joined in sequence with a (1->2)- and a (1->3)-linkage, respectively. It has a role as an epitope. It is an amino trisaccharide and a galactosamine oligosaccharide.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA.
SMILES: CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\C(=O)[C@H](C/C=C\\CCC(=O)[O-])O)O
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of 8-oxoresolvin D1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, a long-chain fatty acid anion and an oxo fatty acid anion. It is a conjugate base of an 8-oxoresolvin D1.
SMILES: CC(=O)N[C@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O
The molecule is an N-acetylmannosamine having D-configuration. It has a role as a bacterial metabolite. It is a N-acyl-D-mannosamine, a N-acetyl-D-hexosamine and a N-acetylmannosamine.
SMILES: CC(CCC=C(C)C)[C@]12CC[C@@](C1C2)(C)O
The molecule is a sesquiterpenoid that is bicyclo[3.1.0]hexane substituted by a methyl and hydroxy group at position 3 and a 2-methylhept-2-en-6-yl group at position 4. It has a role as a plant metabolite. It is a sesquiterpenoid and a tertiary alcohol.
SMILES: CCCCCC(C)(C)CC
The molecule is an alkane that is octane in which the two methylene hydrogens at position 3 have been replaced by methyl groups. It has a role as a bacterial metabolite and a plant metabolite. It is an alkane and a volatile organic compound.
SMILES: CSCCCCCCCC[C@@H](C(=O)[O-])N(O)O
The molecule is an N,N-dihydroxy-L-polyhomomethioninate that is the conjugate base of N,N-dihydroxy-L-hexahomomethionine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N,N-dihydroxy-L-polyhomomethioninate and a N,N-dihydroxyhexahomomethioninate. It is a conjugate base of a N,N-dihydroxy-L-hexahomomethionine.
SMILES: C([C@@H](C(=O)COP(=O)(O)O)O)O
The molecule is the L-enantiomer of erythrulose 1-phosphate. It derives from a L-erythrulose. It is a conjugate acid of a L-erythrulose 1-phosphate(2-). It is an enantiomer of a D-erythrulose 1-phosphate.
SMILES: CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCCCC)O)O
The molecule is a ceramide that is the N-stearoyl (octadecanoyl) derivative of 4-hydroxyeicosasphinganine. It is a C20 phytoceramide and a N-stearoyl-sphingoid base.
SMILES: C(C[C@@H](C(=O)[O-])[NH3+])CNO
The molecule is an amino acid zwitterion obtained from N(5)-hydroxy-L-ornithine by transfer of a proton from the alpha-carboxy group to the amino group. It is a tautomer of a N(5)-hydroxy-L-ornithine.
SMILES: [H+].CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl.[Cl-]
The molecule is the hydrochloride salt of chlorpromazine. It has a role as a phenothiazine antipsychotic drug and an anticoronaviral agent. It is a member of phenothiazines and a hydrochloride. It contains a chlorpromazine.
SMILES: CC(C(=O)C)C(=O)O
The molecule is a 3-oxo monocarboxylic acid that is acetoacetic acid which is substituted at position 2 by a methyl group. It derives from a butyric acid and an acetoacetic acid. It is a conjugate acid of a 2-methylacetoacetate.
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(C)C)N)O
The molecule is a tripeptide composed of L-leucine, L-threonine and L-alanine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-alanine.
SMILES: O[V](=O)([O-])[O-]
The molecule is a divalent inorganic anion obtained by removal of two protons from vanadic acid. It is a vanadium oxoanion and a divalent inorganic anion. It is a conjugate base of a dihydrogenvanadate. It is a conjugate acid of a vanadate(3-).
SMILES: CC(C)C[C@@H](C(=O)NCCCC1=CN=C(N1)N)NC(=O)[C@@H]2[C@H](O2)C(=O)O
The molecule is a member of the class of guanidines isolated from the culture mycelium of the fungal strain Aphanoascus fulvescens and has been shown to exhibit inhibitory activity against cathepsin B and L. It has a role as a cathepsin B inhibitor, a cathepsin L (EC 3.4.22.15) inhibitor and a fungal metabolite. It is an epoxide, a member of guanidines, a monocarboxylic acid, a member of imidazoles and a dicarboxylic acid monoamide.
SMILES: CC1(CCC2=C(C=CC(=C2O1)C3COC4=CC(=CC(=C4C3=O)O)O)O)C
The molecule is a member of the class of 7-hydroxyisoflavones that consists of 2,3,3',4'-tetrahydro-2'H,4H-3,8'-bichromen-4-one substituted by hydroxy groups at positions 5, 5' and 7 and methyl groups at positions 2' and 2'. It has been isolated from Glycyrrhiza uralensis. It has a role as a plant metabolite.
SMILES: C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]45[C@]3(C[C@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C)C)(C)C)O
The molecule is a hexacyclic triterpenoid that consists of oleanane substituted by hydroxy groups at 3beta and 16alpha-position and an oxolane bridge at positions 13 and 28. It is a bridged compound, a diol, a cyclic ether and a hexacyclic triterpenoid. It derives from a hydride of an oleanane.
SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C(N4)C=C5[C@@]6([C@@H](C(=CC=C6C(=N5)C=C1N2)C(=O)OC)C(=O)OC)C)C)CCC(=O)O)C(=C3C)CCC(=O)OC)C=C
The molecule is the 2(1),2(2),13-trimethyl ester of (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is a beta-substituted porphyrin, a carboxylic acid and a methyl ester. It derives from a (2R,2(1)S)-2(1),2(2)-dicarboxy-8-ethenyl-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-13,17-dipropanoic acid. It is an enantiomer of a (2S,2(1)R)-8-ethenyl-2(1),2(2)-bis(methoxycarbonyl)-13-(3-methoxy-3-oxopropyl)-2,7,12,18-tetramethyl-2,2(1)-dihydrobenzo[b]porphyrin-17-propanoic acid.
SMILES: C1=CC(=CC=C1C(=O)NCC(=O)O)N
The molecule is an N-acylglycine that is the 4-amino derivative of hippuric acid; used as a diagnostic agent in the measurement of renal plasma flow. It has a role as a Daphnia magna metabolite. It is a conjugate acid of a p-aminohippurate.
SMILES: C1=CC(=CC=C1C[C@@H](CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=O)CBr
The molecule is a tetracarboxylic acid consisting of ethylenediaminetetraacetic acid having a 4-bromoacetamidobenzyl group at the C1-position and (S)-configuration. It has a role as a chelator.
SMILES: CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O
The molecule is a vinca alkaloid, an indole alkaloid fundamental parent, a methyl ester, an acetate ester, a tertiary alcohol, a tertiary amino compound, an organic heterotetracyclic compound and an organic heteropentacyclic compound.
SMILES: CS(=O)(=O)CCC(C(=O)O)N
The molecule is a methionine derivative in which the sulfur has been oxidised to the corresponding sulfone. It is a methionine derivative, a sulfone and a non-proteinogenic alpha-amino acid.
SMILES: C1CC(=O)O[C@@H]1C(=O)O
The molecule is a butan-4-olide obtained by formal intramolecular condensation between the 2-hydroxy and 4-carboxy groups of (S)-2-hydroxyglutaric acid It is a butan-4-olide and a monocarboxylic acid. It derives from a (S)-2-hydroxyglutaric acid. It is a conjugate acid of a (S)-alpha-hydroxyglutarate-gamma-lactone.
SMILES: C1=CC=C2C(=C1)C(=CN2)C(C(COP(=O)(O)O)O)O
The molecule is a member of sn-glycerol 3-phosphates. It derives from a glycerol. It is a conjugate acid of a 1-C-(indol-3-yl)glycerol 3-phosphate(2-).
SMILES: CCCN(CCC)C1CCC2=C(C1)C(=CC=C2)O
The molecule is a tetralin substituted at positions 1 and 7 by hydroxy and dipropylamino groups respectively It has a role as a serotonergic antagonist. It is a member of tetralins, a member of phenols and a tertiary amino compound. It derives from a hydride of a tetralin.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)O)NC(=O)C)O)NC(=O)C)O)O)O
The molecule is a branched amino oligosaccharide comprising two fucosyl residues, three galactose residues and two N-acetylglucosamine residues, with a glucose residue at the reducing end, in the arrangement shown. It is an amino oligosaccharide and a glucosamine oligosaccharide.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3OS(=O)(=O)O)NS(=O)(=O)O)O)COS(=O)(=O)O)O)O)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)C(=O)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O)O)O)O
The molecule is a heparin dodecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is a heparin dodecasaccharide, an amino oligosaccharide and an oligosaccharide sulfate.
SMILES: CC(C)CCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
The molecule is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 11-methyldodec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
SMILES: C(CC(=O)N)[C@@H](C(=O)O)NC(=O)CN
The molecule is a dipeptide formed from glycine and L-glutamine residues. It has a role as a metabolite and a protective agent. It is a tautomer of a Gly-Gln zwitterion.
SMILES: CC1=C(C(=CC=C1)C)C(=O)O
The molecule is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 6. It derives from a benzoic acid. It is a conjugate acid of a 2,6-dimethylbenzoate.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])[O-])CO)O)O
The molecule is dianion of N-acetyl-alpha-D-glucosamine 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-glucosamine 1-phosphate.
SMILES: CC(=O)N[C@@H](CC1=CN=CN1C)C(=O)[O-]
The molecule is a monocarboxylic acid anion that is the conjugate base of N-acetyl-3-methyl-L-histidine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human blood serum metabolite. It is a conjugate base of a N-acetyl-3-methyl-L-histidine.
SMILES: C(C(=O)C=O)OP(=O)([O-])[O-]
The molecule is dianion of hydroxypyruvaldehyde phosphate arising from deprotonation of both of the phosphate OH groups. It is a conjugate base of a hydroxypyruvaldehyde phosphate.
SMILES: C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC3=CC=C(C=C3)O)N
The molecule is an L-tyrosine derivative that is the amide obtained by formal condensation of the carboxy group of L-tyrosine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-tyrosine derivative.
SMILES: C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4([C@H]3CC[C@@]2([C@H]1C(=O)C)C)C
The molecule is a 3-oxo Delta(4)-steroid that is progesterone substituted by a beta-methyl group at position 16. It is a 20-oxo steroid and a 3-oxo-Delta(4) steroid. It derives from a progesterone. It derives from a hydride of a pregnane.
SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C=C)C)[C@H](CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)C(=C3CCC(=O)[O-])C=O)CCC(=O)[O-].[Fe+3]
The molecule is ferriheme a protonated to pH 7.3. It has a role as a cofactor. It is a conjugate base of a ferriheme a.
SMILES: CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)O)C(=O)O
The molecule is a tropane alkaloid that consists of tropane bearing carboxy and hydroxy substituents at positions 2 and 3 respectively and having (1R,2R,3S,5S)-configuration. It is both a metabolite of and a precursor to cocaine. It has a role as a metabolite and a mouse metabolite. It is a tropane alkaloid and a 2-hydroxy monocarboxylic acid.
SMILES: C(C(CN)O)C(=O)[O-]
The molecule is the conjugate base of gamma-amino-beta-hydroxybutyric acid arising from deprotonation of the carboxy group. It is a hydroxy monocarboxylic acid anion and a gamma-amino acid anion. It derives from a butyrate. It is a conjugate base of a gamma-amino-beta-hydroxybutyric acid and a gamma-amino-beta-hydroxybutyric acid zwitterion.
SMILES: CO[C@H]1CC=C2CCN3[C@]2(C1)C4=C(CC3)COC(=O)C4
The molecule is an organic heterotetracyclic compound resulting from the partial hydrogenation of the 1,3-diene moiety of beta-erythroidine to give the corresponding 2-ene. It has a role as a nicotinic antagonist. It is an organic heterotetracyclic compound, a delta-lactone and a tertiary amino compound. It derives from a beta-erythroidine.
SMILES: CC1=CCC[C@]2([C@H]1C[C@H](CC2)C(=C)CCC=C(C)C)C
The molecule is a diterpenoid that is 1,2,3,4,4a,5,6,8a-octahydronaphthalene substituted by methyl groups at positions 4a and 8 and a 6-methylhepta-1,5-dien-2-yl group at position 2 (the 2S,4aR,8aR-stereoisomer). It has been isolated from from the Hainan soft coral Lobophytum cristatum. It has a role as a coral metabolite. It is a diterpenoid, a carbobicyclic compound and a member of octahydronaphthalenes.
SMILES: C([C@@H]1[C@H]([C@H]([C@@H](O1)C2=NNC(=C2O)C(=O)N)O)O)O
The molecule is a C-glycosyl compound that is 4-hydroxy-1H-pyrazole-5-carboxamide in which the hydrogen at position 3 has been replaced by a beta-D-ribofuranosyl group. It has a role as an antineoplastic agent, an antimetabolite, an EC 4.1.1.23 (orotidine-5'-phosphate decarboxylase) inhibitor and an antimicrobial agent. It is a C-glycosyl compound and a member of pyrazoles. It derives from a beta-D-ribose.
SMILES: CC(=C(C)CC[C@]1([C@@H](CC2=C(N1)C=CC(=C2)C(=O)N)Cl)COC)C
The molecule is a quinoline alkaloid that is 1,2,3,4-tetrahydroquinoline-6-carboxamide substituted by a chloro group at position 3 and a 3,4-dimethylpent-3-en-1-yl and a methoxymethyl group at position 2 (the 2R,3R stereoisomer). Isolated from the culture broth of Streptomyces nitrosporeus 30643, it exhibits inhibitory potential against lipid peroxidation and anti-HSV activity. It has a role as a metabolite, a radical scavenger and an anti-HSV agent. It is a quinoline alkaloid, an organochlorine compound, an ether and a member of benzamides.
SMILES: C[C@]12CCCC(O1)C3=C(O2)C=C4C(=C3O)C(=O)C5=C(C4=O)C=C(C=C5O)O
The molecule is an organic heteropentacyclic compound that is 3,4,5,6-tetrahydro-2H-2,6-epoxyanthra[2,3-b]oxocine-8,13-dione substituted at position 2 by a methyl group and at positions 7, 9 and 11 by hydroxy groups (the S,S-diastereomer) It has a role as a fungal metabolite. It is an organic heteropentacyclic compound, a polyketide, a cyclic ketal and a polyphenol.
SMILES: C1=C(O[C@H]([C@@H]([C@H]1O)OS(=O)(=O)O)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)NS(=O)(=O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)NS(=O)(=O)O)O)CO)OS(=O)(=O)O)O)COS(=O)(=O)O)C(=O)O
The molecule is a heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS. It is a heparin tetrasaccharide, an amino tetrasaccharide and an oligosaccharide sulfate.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O)O)O)O
The molecule is a glycosylgalactose consisting of beta-L-fucopyranose and beta-D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. It derives from a beta-L-fucose and a beta-D-galactose.
SMILES: CC/C=C\\C[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])O
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin A3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin A3.
SMILES: C1=COC=C1C=O
The molecule is an aldehyde that is furan substituted by a formyl group at position 3. It has a role as a metabolite. It is a member of furans and an aldehyde. It derives from a hydride of a furan.
SMILES: COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@H](CO2)CC3=CC(=C(C=C3)O)OC)CO
The molecule is a lignan that is (+)-lariciresinol substituted by a methoxy group at position 5'. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a member of oxolanes, a dimethoxybenzene and a member of phenols. It derives from a (+)-lariciresinol.
SMILES: CCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O
The molecule is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 16 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
SMILES: CC1CC=C(C(C1(C)C)/C=C/C(=O)C)C
The molecule is a methyl ketone that is alpha-ionone in which a hydrogen at position 5 of the cyclohex-2-en-1-yl ring is substituted by a methyl group. It is a methyl ketone and an enone. It derives from an alpha-ionone.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCC(C)C)O
The molecule is a N-acyl-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds. It has a role as a Caenorhabditis elegans metabolite. It is a N-acyl-15-methylhexadecasphinganine and a N-(very-long-chain fatty acyl)-sphingoid base.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl groups are palmitoyl and oleoyl respectively. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
SMILES: C1=CC=C2C(=C1)C(=C(N2)O)C3=C(C4=CC=CC=C4N3)N=O
The molecule is a member of the class of biindoles that is indirubin in which the keto group at position 3' has undergone condensation with hydroxylamine to form the corresponding oxime. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an osteogenesis regulator, a neuroprotective agent and an anti-obesity agent. It is a member of oxindoles, a bisindole, a ring assembly, a ketoxime and an alkaloid.
SMILES: C1CN(C1=O)[C@@H](CCCN=C(N)N)C(=O)O
The molecule is a member of guanidines, a beta-lactam, a monocarboxylic acid and a L-arginine derivative. It derives from a proclavaminic acid. It is a tautomer of a deoxyamidinoproclavaminic acid zwitterion.
SMILES: COC1=C(C=C(C=C1)C(C(CO)OC2=CC=CC=C2OC)O)OC
The molecule is a idol that is propane-1,3-diol substituted by a 3,4-dimethoxyphenyl group at position 1 and a 2-methoxyphenoxy group at position 2 respectively. It is a dimethoxybenzene and a diol. It derives from a veratryl glycerol.
SMILES: C1[C@H]([C@@H]1N)C2=CC=CC=C2
The molecule is a 2-phenylcyclopropan-1-amine that is the (1R,2S)-enantiomer of tranylcypromine. It is a conjugate base of a (1R,2S)-tranylcypromine(1+). It is an enantiomer of a (1S,2R)-tranylcypromine.
SMILES: CC[C@H](C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)O)COC(=O)C
The molecule is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a diterpene lactone, an acetate ester, a butenolide and a spiro-epoxide.