mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C\C(CO)=C\CNc1ncnc2[nH]cnc12</smiles> is the cis-isomer of zeatin. It has the role of plant metabolite. It is also related to or classified as zeatin .
The molecule <smiles>[H][C@@]12CCCC(C)(C)C1=CC[C@H](C)[C@@]2(C)CC\C(C)=C\COP(O)(=O)OP(O)(O)=O</smiles> is A diterpenyl phosphate that is the O-diphospho derivative of tuberculosinol. Its functional parent is tuberculosinol. It is a conjugate acid of tuberculosinyl diphosphate(3-). It is also related to or classified as diterpenyl phosphate.
The molecule <smiles>C1=CC(=CN=C1)CO</smiles> is A member of the class of pyridines that is pyridine which is substituted by a hydroxymethyl group at position 3. It has the role of vasodilator agent. It has the role of antilipemic drug.  It is also related to or classified as aromatic primary alcohol . It is also related to or classified as pyridines.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-fluoro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC(O)=O)=O)CC(N)=O)=O)CCCCN)=O)CCC1)C(O)=O</smiles> is A 7 amino acid peptide fragment of neurotensin. It has the role of human metabolite. It is a conjugate acid of neurotensin (1-7)(1-). It is also related to or classified as peptide .
The molecule <smiles>COC1=CC(=CC2=C1C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)O</smiles> is a monomethoxyflavone that is quercetin in which the hydroxy group at position 5 is replaced by a methoxy group. It has a role as a plant metabolite. It is a 7-hydroxyflavonol, a tetrahydroxyflavone and a monomethoxyflavone. It derives from a quercetin.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H](C(O1)OP(=O)(O)OP(=O)(O)OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)NC(=O)C)NC(=O)C)O</smiles> is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and 2,3-diacetamido-2,3-dideoxy-beta-D-mannosyl-(1->3)-N-acetyl-D-fucosamine components connected by a glycosyl diphosphate linkage.
The molecule <smiles>C(CCCCN)CCCC(=O)O</smiles> is a omega-amino fatty acid that is nonanoic acid substituted by an amino group at position 9. It has a role as a metabolite. It derives from a nonanoic acid.
The molecule <smiles>C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.C[C@@H]([C@@H](O)C)[C@@H]1O[C@H]1C[C@@H]2[C@H]([C@H]([C@@H](OC2)C/C(=C/C(=O)OCCCCCCCCC(=O)[O-])/C)O)O.[Ca+2]</smiles> is the anhydrous form of the calcium salt of mupirocin. The dihydrate form is used as an antibacterial drug for the treatment of skin infections. It has a role as an antibacterial drug and a protein synthesis inhibitor. It contains a mupirocin(1-).
The molecule <smiles>Cc1[nH+]cc(C([O-])=O)c(C([O-])=O)c1[O-]</smiles> is A pyridinedicarboxylate that is the major structure of 5-hydroxy-6-methylpyridine-3,4-dicarboxylic acid at pH 7.3. It is also related to or classified as pyridinedicarboxylate.
The molecule <smiles>CC1=COCC1</smiles> is A dihydrofuran that is 2,3-dihydrofuran substituted by a methyl group at position 4. It is also related to or classified as dihydrofuran.
The molecule <smiles>OP(O)(=O)SSP(O)(O)=O</smiles> is disulfanediylbis(phosphonic acid). It is also related to or classified as phosphorus oxoacid, inorganic disulfide.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](CO)O</smiles> is a 3-acyl-sn-glycerol that is the R-enantiomer of 1-myristoyl glycerol. It is a 3-acyl-sn-glycerol and a 1-monomyristoylglycerol. It is an enantiomer of a 1-myristoyl-sn-glycerol.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)[O-])NC=O</smiles> is an amidobenzoate consisting of anthranilate carrying an N-formyl group. It has a role as a human metabolite. It derives from an anthranilate. It is a conjugate base of a N-formylanthranilic acid.
The molecule <smiles>C1=CSC(=C1)C(=O)CCC(=O)O</smiles> is a 4-oxo monocarboxylic acid that is butyric acid bearing oxo and 2-thienyl groups at position 4. It has a role as a hapten. It is a member of thiophenes and a 4-oxo monocarboxylic acid. It derives from a butyric acid.
The molecule <smiles>C[S+](C)CCC([O-])=O</smiles> is A sulfonium betaine obtained by deprotonation of the carboxy group of 3-dimethylsulfoniopropionic acid. It has the role of osmolyte. It has the role of marine metabolite. It is also related to or classified as sulfonium betaine.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)c1cccc(O)c1</smiles> is A hydroxybenzoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 3-hydroxybenzoic acid. Its functional parent is benzoyl-CoA. Its functional parent is 3-hydroxybenzoic acid. It is a conjugate acid of 3-hydroxybenzoyl-CoA(4-). It is also related to or classified as hydroxybenzoyl-CoA.
The molecule <smiles>COC1=CC2=C(OC(=O)C=C2)C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C1O</smiles> is A beta-D-glucoside that is fraxetin attached to a beta-D-glucopyranosyl group at position 8 via a glycosidic linkage. It is a natural product isolated from the leaves of Fraxinus excelsior and exhibits potent hepatoprotective effects in vitro and in vivo. It has the role of hepatoprotective agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is fraxetin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as aromatic ether, hydroxycoumarin.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N</smiles> is A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of stearic acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is octadecanoic acid. It is a conjugate acid of stearoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA .
The molecule <smiles>C/C=C\\1/CN2CC[C@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(CO)C(=O)OC</smiles> is a monoterpenoid indole alkaloid with forumula C21H26N2O3, isolated from the fruits of Tabernaemontana heyneana. It has a role as a plant metabolite. It is a methyl ester, a monoterpenoid indole alkaloid, an organic heterotetracyclic compound and a primary alcohol.
The molecule <smiles>C1=CC(=C(C=C1C[C@@H](C(=O)O)N)Br)O</smiles> is a bromoamino acid comprising an L-tyrosine core with a bromo- substituent ortho to the hydroxy group on the benzene ring. It is a bromoamino acid, a L-tyrosine derivative, a member of bromobenzenes and a non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1=C(C=C(C=C1O)O)[C@@H](C(=O)O)N</smiles> is a glycine derivative that is L-alpha-phenylglycine substituted at positions 3 and 5 on the phenyl ring by hydroxy groups. It is a member of resorcinols and a non-proteinogenic L-alpha-amino acid. It derives from a L-alpha-phenylglycine. It is a tautomer of a (S)-3,5-dihydroxyphenylglycine zwitterion.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)COP(=O)(O)O[C@@H]6[C@H](O[C@H]([C@@H]6O)N7C=CC(=NC7=O)N)COP(=O)(O)O[C@@H]8[C@H](O[C@H]([C@@H]8O)N9C=NC1=C(N=CN=C19)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)O)O</smiles> is an RNA fragment comprised of one guanosine, four adenosine and two cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-A-A-C-A-C.
The molecule <smiles>Oc1cccc(c1)C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of 3-hydroxybenzoic acid. It has the role of plant metabolite. It has the role of bacterial metabolite. Its functional parent is benzoate. It is also related to or classified as monohydroxybenzoate.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=C/C(=O)O)/C=C/[C@@]1([C@@]2(C[C@@H](C[C@]1(OC2)C)O)C)O</smiles> is an apo carotenoid sesquiterpenoid that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on opposite sides of the 6-membered ring. It has a role as a metabolite. It is a 6-hydroxy monocarboxylic acid, a cyclic ether, a tertiary alcohol, a secondary alcohol, an apo carotenoid sesquiterpenoid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a phaseic acid.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC=O)C(=O)NCC(O)=O)C(O)=O</smiles> is A S-acylglutathione in which the acyl group specified is formyl. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is a conjugate acid of S-formylglutathionate(1-). It is also related to or classified as S-acylglutathione .
The molecule <smiles>Nc1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1</smiles> is A pyrimidine 2'-deoxyribonucleoside having cytosine as the nucleobase. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is cytosine. It is also related to or classified as pyrimidine 2'-deoxyribonucleoside.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@@H](C2=O)O)CCC4=C3C=CC(=C4)O</smiles> is a 3-hydroxy steroid that is estrone substituted by a beta-hydroxy group at position 16. It has a role as an estrogen and a human xenobiotic metabolite. It is a 16beta-hydroxy steroid, a 3-hydroxy steroid, a 17-oxo steroid, a member of phenols and a secondary alpha-hydroxy ketone. It derives from an estrone. It derives from a hydride of an estrane.
The molecule <smiles>C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@@H]([C@]3([C@@H]2[C@@H]4[C@@H]1C(=C)C(=O)O4)CO3)O)O</smiles> is a sesquiterpene lactone that is isolated from Acroptilon repens and displays anti-allergic properties. It has a role as an anti-allergic agent and a plant metabolite. It is a sesquiterpene lactone, an azulenofuran, an epoxide, an olefinic compound, a tertiary alcohol, a secondary alcohol, an organochlorine compound and an organic heterotetracyclic compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC[C@H](CC1)C(C)C</smiles> is a 1-methyl-4-(propan-2-yl)cyclohex-1-ene that is the (S)-enantiomer of 1-p-menthene. It has a role as a plant metabolite. It is an enantiomer of a (R)-1-p-menthene.
The molecule <smiles>CC1=CCC(CC1)C(C)(C)O</smiles> is A terpineol that is propan-2-ol substituted by a 4-methylcyclohex-3-en-1-yl group at position 2. It has the role of plant metabolite. It is also related to or classified as terpineol.
The molecule <smiles>C1=CC=C2C=C3C=C4C=C5C=C6C=CC=CC6=CC5=CC4=CC3=CC2=C1</smiles> is an acene that consists of six ortho-fused benzene rings in a rectilinear arrangement. It is an acene and a member of hexacenes.
The molecule <smiles>CC(=CCC/C(=C/CN1C2=CC(=CC(=C2NC3=C1C=C(C=C3)C(=O)C4=CC=CC=C4)C(=O)O)C(=O)C5=CC=CC=C5)/C)C</smiles> is a member of the class of phenazines that is 5,10-dihydrophenazine-1-carboxylic acid substituted by benzoyl groups at positions 3 and 7 and a geranyl moiety at position 5. It is isolated from the mycelium of Streptomyces prunicolor and acts as a free radical scavenger. It has a role as a metabolite and a radical scavenger. It is a member of phenazines, a dioxo monocarboxylic acid, a diketone and an aromatic ketone.
The molecule <smiles>CC(C)C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-proline and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-proline and a L-tyrosine.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CCSC)NC(=O)C</smiles> is a dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-isoleucine. It is an acetamide and a dipeptide.
The molecule <smiles>[Ca++].CCCCCCCCCCCCCCCCCC([O-])=O.CCCCCCCCCCCCCCCCCC([O-])=O</smiles> is an organic calcium salt of stearic acid. It is a component of some lubricants and surfactants. It is also related to or classified as organic calcium salt.
The molecule <smiles>C[C@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)NC(=O)C)O)NC(=O)C</smiles> is an amino sugar that consists of beta-L-altropyranose having the hydroxy groups at positions 2 and 4 replaced by acetamido groups. It is an amino sugar and a trideoxyhexose derivative.
The molecule <smiles>C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C</smiles> is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a alpha-L-rhamnopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-fucopyranosyloxy residue at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a bridged compound, a cyclic ether, a hexacyclic triterpenoid, a trisaccharide derivative and a triterpenoid saponin. It derives from a hydride of an ursane.
The molecule <smiles>N(C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCCN)NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=N)N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=N)N)NC([C@H](CCC(=O)N)N)=O)=O)=O)=O)=O)=O)=O)=O)[C@H](C(=O)O)CC=5C=CC=CC5</smiles> is A 13 amino acid oligopeptide which is the ligand for the apelin receptor (also known as the APJ receptor). It exhibits hypotensive and neuroprotective effects, and may be a potential prognostic biomarker for acute ischemic stroke and multiple sclerosis. It has the role of antihypertensive agent. It has the role of biomarker. It has the role of neuroprotective agent. It has the role of human metabolite. It has the role of autophagy inhibitor. It is also related to or classified as oligopeptide .
The molecule <smiles>OC(=Cc1ccccc1)C([O-])=O</smiles> is enol-phenylpyruvate. Its functional parent is propionate. It is also related to or classified as phenylpyruvate, hydroxy monocarboxylic acid anion.
The molecule <smiles>Cc1ncc(C([O-])=O)c(C([O-])=O)c1O</smiles> is 5-hydroxy-6-methylpyridine-3,4-dicarboxylate. Its functional parent is cinchomeronate(2-). It is also related to or classified as pyridinedicarboxylate.
The molecule <smiles>COc1ccc(cc1O)C(O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propanoic acid. Its functional parent is propionyl-CoA. It is also related to or classified as hydroxyacyl-CoA.
The molecule <smiles>CCCCC[C@@H](/C=C/C=C\\CCCCCCCCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (11Z,13E)-icosadienoic acid in which the pro-S hydrogen at position 15 has been replaced by a hydroperoxy group. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It is a conjugate acid of a (15S)-hydroperoxy-(11Z,13E)-icosadienoate.
The molecule <smiles>CC1=C(C=C(C(=C1O)C=O)CC(=O)CC(C)O)O</smiles> is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde which is substituted by a methyl group at position e and by a at positions 3 and 4-hydroxy-2-oxopentyl group at position 6. A fungal metabolite isolated from Pseudobotrytis and Aspergillus niger (stereochemistry not been determined). It has a role as an Aspergillus metabolite. It is a dihydroxybenzaldehyde, a beta-hydroxy ketone and a secondary alcohol.
The molecule <smiles>CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)O)OC4=CC=C(C=C4)C[C@H]5C6=CC(=C(C=C6CCN5)OC)O)O)OC</smiles> is a benzylisoquinoline alkaloid that is berbamunine in which the methyl group is replaced with a hydrogen on one of the tetrahydroisoquinolinol rings. It has a role as a metabolite. It is a benzyltetrahydroisoquinoline, an isoquinolinol and a bisbenzylisoquinoline alkaloid. It derives from a berbamunine.
The molecule <smiles>CN[C@@H](CC1=C(N=CN1C)S)C(=O)O</smiles> is a L-histidine derivative that is N-methyl-L-histidine substituted at positions N3 and C5 on the imidazole ring by methyl and mercapto groups respectively. It has a role as a marine metabolite, a radical scavenger and an antioxidant. It is an aryl thiol and a L-histidine derivative. It is a tautomer of an ovothiol B zwitterion.
The molecule <smiles>CC(C)(CO)C(O)C(=O)NCCC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of pantothenic acid, obtained by deprotonation of the carboxy group. It has the role of algal metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCN1C2=CC3=C(C=C2C(=CC1(C)C)C)/C(=C/C=C/C=C/C4=[N+](C5=C(C4(C)CCCC(=O)O)C=C(C=C5)S(=O)(=O)[O-])CCCS(=O)(=O)[O-])/C=C(O3)C(C)(C)C</smiles> is an anionic C5 cyanine-type compound having indoleinine and dihydropyrano[3,2-g]quinolinium substituents at either end. It has a role as a fluorochrome.
The molecule <smiles>C1=CC2=C(C=C1O)C(=O)C3=C(C=C(C=C3O2)O)O</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7. It has a role as a plant metabolite. It is a member of xanthones and a polyphenol.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=CCC[C@@]1(CCC2=C(C=CC(=C2O1)O)[C@@H]3CC(=O)C4=C(O3)C=C(C(=C4O)CC=C(C)C)O)C)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4', a prenyl group at position 6 and a (2S)-2-methyl-2-(4-methylpent-3-en-1-yl)tetrahydro-2H-pyran ring fused across positions 2' and 3'. Isolated from the leaves of Macaranga tanarius, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule <smiles>C(C(=O)O)O</smiles> is a 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated. It has a role as a metabolite and a keratolytic drug. It is a 2-hydroxy monocarboxylic acid and a primary alcohol. It derives from an acetic acid. It is a conjugate acid of a glycolate.
The molecule <smiles>CC1=C(C=CC2=C1OC(=O)C(=C2[O-])NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)O)O</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of descarbamoylnovobiocin. It is a conjugate base of a descarbamoylnovobiocin.
The molecule <smiles>COC(=O)[C@H]1[C@@H]([C@H]2CN3C(=CC=C(C3=O)C4=CC=C(C=C4)F)[C@H]2N1C(=O)C5CCC5)CO</smiles> is (2R,3R,3aS,9bS)-1-[cyclobutyl(oxo)methyl]-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as tertiary carboxamide . It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C[C@H](C4=C3C=CC(=C4)O)OCC(=O)NCC(=O)O</smiles> is a steroid acid that consists of 17beta-estradiol bearing an N-(carboxymethylamino)carbonylmethoxy at the 6beta-position It is a steroid acid and a monocarboxylic acid. It derives from a 17beta-estradiol.
The molecule <smiles>CC1=CC=CC=C1O[C@H](CCNC)C2=CC=CC=C2</smiles> is a secondary amino compound having methyl and 3-(2-methylphenoxy)-3-phenylpropan-1-yl substituents. It has a role as an adrenergic uptake inhibitor, an antidepressant, a xenobiotic and an environmental contaminant. It is an aromatic ether, a secondary amino compound and a member of toluenes.
The molecule <smiles>CC1=C(N2C(=O)C3=C(N(C2=N1)C)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)CC([C@@H](C(=O)OC)NC(=O)OC)OO</smiles> is a nucleoside analogue obtained by formal hydroperoxidation at the beta-position on the side chain of wybutosine. It is a nucleoside analogue, a hydroperoxide, a methyl ester and a carbamate ester. It derives from a guanosine.
The molecule <smiles>NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(O)=O</smiles> is desferrioxamine G. It is also related to or classified as monocarboxylic acid, acyclic desferrioxamine.
The molecule <smiles>C(CC[C@@H](C(N1[C@@H](CCC1)C(=O)O)=O)NC([C@H](C(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H]3N(CCC3)C([C@H](CC4=CC=C(C=C4)O)N)=O)=O)=O)(=O)O</smiles> is A six amino acid oligopeptide fragment of the human milk protein, beta-casein. It has the role of human metabolite. It is a conjugate acid of beta-casomorphin-6 (human)(1-). It is also related to or classified as oligopeptide .
The molecule <smiles>C(CC(=O)N)[C@@H](C(=O)O)N</smiles> is an optically active form of glutamine having L-configuration. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a nutraceutical, a micronutrient, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a glutamine family amino acid, a proteinogenic amino acid, a glutamine and a L-alpha-amino acid. It is a conjugate base of a L-glutaminium. It is a conjugate acid of a L-glutaminate. It is an enantiomer of a D-glutamine. It is a tautomer of a L-glutamine zwitterion.
The molecule <smiles>CC1CC(C(OC1C/C=C(\\C)/C=C/C2[C@H]([C@@](C[C@@](O2)(C)O)(CCl)O)O)C)NC(=O)/C=C\\C(C)OC(=O)C</smiles> is a cyclic hemiketal isolated from the fermentation broth of Pseudomonas sp.no.2663. It displays potent cytotoxic activity against human tumour cells. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, an organochlorine compound, a member of pyrans and a monocarboxylic acid amide.