mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCCN)N</smiles> is an L-ornithine derivative that is the amide obtained by formal condensation of the carboxy group of L-ornithine 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-ornithine derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/2-OH-24:0).
The molecule <smiles>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[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)([O-])[O-])O)O)O)O</smiles> is an acyl-CoA oxoanion that is the tetraanion formed from acetyl-2'-(5"-phosphoribosyl)-3'-dephospho-CoA by global deprotonation of the phosphate and diphosphate groups. Major species at pH 7.3. It is a conjugate base of an acetyl-2'-(5''-phosphoribosyl)-3'-dephospho-CoA.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CSC[C@@H](C(=O)O)N)/C)/C)C</smiles> is an S-farnesyl-L-cysteine where the C=C double bonds at the 2- and 6-positions both have (E)-configuration. It is a tautomer of a S-[(2E,6E)-farnesyl]-L-cysteine zwitterion.
The molecule <smiles>C(=C\\C(=O)[O-])\\C(=CC(=O)[O-])/C=C\\C(=O)[O-]</smiles> is tricarboxylate anion of 3-(2-carboxyethenyl)-cis,cis-muconic acid; major species at pH 7.3. It is a conjugate base of a 3-(2-carboxyethenyl)-cis,cis-muconic acid.
The molecule <smiles>C[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N</smiles> is a tripeptide composed of L-alanine, glycine, and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a glycine and a L-histidine.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C/C=C\\CC=O)O</smiles> is a cis-3-enoyl-CoA and a monounsaturated fatty acyl-CoA. It derives from an adipoyl-CoA. It is a conjugate acid of a cis-3,4-didehydroadipoyl-CoA semialdehyde(4-).
The molecule <smiles>C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2O</smiles> is an amide of salicylic acid and of aniline; it is therefore both a salicylamide and an anilide. It is a member of salicylamides, a member of salicylanilides and a benzanilide fungicide.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C5=C(C=C4O)OC(=CC5=O)C6=CC=C(C=C6)O)O)CO)O)O)O)O)O</smiles> is a disaccharide derivative that is isovitexin substituted at position 2'' on the glucose ring by a 6-O-sinapoyl-beta-D-glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a cinnamate ester, a disaccharide derivative and a trihydroxyflavone. It derives from an isovitexin and a trans-sinapic acid.
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@H]3[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O3)O</smiles> is a 2',3'-cyclic pyrimidine nucleotide that is CMP in which the hydroxy groups at the 2' and 3' positions have been converted into the corresponding cyclic phosphate. It is a cytidine 5'-phosphate and a 2',3'-cyclic pyrimidine nucleotide. It derives from a cytidine 5'-monophosphate.
The molecule <smiles>C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O</smiles> is a diastereoisomeric mixture containing sennoside A and sennoside B that is used as a laxative and cathartic. Its components are found in senna (Senna alexandrina, also known as Cassia angustifolia), where sennoside A and sennoside B are present in equal amounts, and in rhubarbs (Rheum rhabarbarum), where sennoside A predominates. It has a role as a laxative and a cathartic. It contains a sennoside A and a sennoside B.
The molecule <smiles>CC#CCCCCCCCCCO</smiles> is an acetylenic compound that is dodecane carrying a triple bond at position 10 and a hydroxy group at position 1 respectively. It has a role as a metabolite. It is an acetylenic compound and a primary alcohol.
The molecule <smiles>C1[C@@H]([C@H]1N)C2=CC=CC=C2</smiles> is a 2-phenylcyclopropan-1-amine that is the (1S,2R)-enantiomer of tranylcypromine. It is a conjugate base of a (1S,2R)-tranylcypromine(1+). It is an enantiomer of a (1R,2S)-tranylcypromine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCC(=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</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (16Z,19Z,22Z,25Z,28Z)-tetratriacontapentaenoyl-CoA.
The molecule <smiles>COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H](/C(=C\\CO)/C5)C6=CCC(=O)N2[C@H]46)OC</smiles> is a monoterpenoid indole alkaloid with formula C23H26N2O4, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol, a tertiary amino compound and an aromatic ether.
The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)CO/N=C(\\C[N+]2=CNC=C2)/C3=C(C=C(C=C3)Cl)Cl</smiles> is an imidazolium ion resulting from the protonation of the imidazole ring of oxiconazole. It is a conjugate acid of an oxiconazole.
The molecule <smiles>C[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C(=O)C[C@@H](C5(C)C)O)C)C)C</smiles> is a pentacyclic triterpenoid that is olean-18-ene substituted by a beta-hydroxy group at position 3 and oxo group at position 1. It has been isolated from the leaves and twigs of Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a secondary alcohol and a cyclic terpene ketone. It derives from a hydride of an oleanane.
The molecule <smiles>CC(=O)N[C@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is a UDP-N-acetyl-D-mannosamine(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of an UDP-N-acetyl-alpha-D-mannosamine.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)CO)O)O)O)O</smiles> is a glycosylgalactose consisting of beta-D-glucopyranose and D-galactopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-glucose and a beta-D-galactose.
The molecule <smiles>C1=CC(=C2C(=C1)OC3=CC=CC(=C3C2=O)O)C(=O)O</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by a hydroxy group at position 8, an oxo group at position 9 and a carboxy group at position 1. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a member of xanthones, a member of phenols and a hydroxy monocarboxylic acid.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(=O)O)C(=O)O)N</smiles> is a tripeptide composed of L-leucine, L-phenylalanine and L-aspartic acid joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-phenylalanine and a L-aspartic acid.
The molecule <smiles>CC(C)(C(CC1=C(C(=C(C=C1O)OC)C(=O)/C=C/C2=CC=C(C=C2)O)O)O)OC</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 4', a methoxy group at position 6' and a 2-hydroxy-3-methoxy-3-methylbutyl group at position 3'. It has been isolated as a racemate from Humulus lupulus and has been shown to exhibit inhibitory activity against NO production. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of chalcones, a polyphenol, an aromatic ether and a secondary alcohol.
The molecule <smiles>Cc1c[nH]c(=O)[nH]c1=O</smiles> is A pyrimidine nucleobase that is uracil in which the hydrogen at position 5 is replaced by a methyl group. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. It is also related to or classified as pyrimidine nucleobase . It is also related to or classified as pyrimidone.
The molecule <smiles>CCCCCC(=O)OC</smiles> is A fatty acid methyl ester derived from hexanoic (caproic acid). It has the role of flavouring agent. It has the role of plant metabolite. It is also related to or classified as fatty acid methyl ester . It is also related to or classified as hexanoate ester .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@@H]([C@H]([C@H]2O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)NC(=O)C)O[C@H]5[C@@H]([C@H](O[C@H]([C@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)CO[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)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)CO)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O</smiles> is an amino oligosaccharide that is a branched tridecasaccharide in which two beta-D-Gal-(1->4)-beta-D-GlcNAc disaccharide units are linked (1->2) and (1->4) to the terminal mannose residue of an alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-D-GlcNAc tetrasaccharide chain, to the beta-D-mannose residue of which is also linked (1->6) a beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->3)-alpha-D-Man trisaccharide unit. It has a role as an epitope. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C/C=C(\\C)/C=C/C=C(C)C</smiles> is an ocimene that consists of octa-2,4,6-triene bearing methyl substituents at positions 2 and 6 (the 4E,6E-isomer). It has a role as a semiochemical.
The molecule <smiles>C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a cholestanoid that is cholest-4-en-3-one which carries a hydroxy group at position 25. It has a role as a bacterial metabolite. It is a 3-oxo-Delta(4) steroid, a cholestanoid and a 25-hydroxy steroid. It derives from a cholest-4-en-3-one.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O)O)O</smiles> is a mannosylated ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(t18:0/2,3-OH-24:0). It is a conjugate acid of a Man-beta1-2-Ins-1-P-Cer(t18:0/2,3-OH-24:0)(1-).
The molecule <smiles>C[C@H](CC[C@H]([C@@H](C)C(=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)O)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5[C@@H](C[C@H]7[C@@]6(CC[C@H](C7)O)C)O)O)C</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid. It derives from a 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid. It is a conjugate acid of a (24R,25R)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oyl-CoA(4-).
The molecule <smiles>C(CS(=O)(=O)O)NCC(=O)N</smiles> is a Good's buffer substance, pKa = 6.9 at 20 ℃. It is an ACES and an amino sulfonic acid. It is a tautomer of a 2-[(2-amino-2-oxoethyl)ammonio]ethanesulfonate.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a trisaccharide consisting of beta-L-fucopyranose and D-glucopyranose residues joined in sequence by a (1->2) glycosidic bond, in which the hydroxy group at position 3 of the glucopyranose moiety has been glycosylated by beta-D-galactopyranose.
The molecule <smiles>C1C[C@H](N(C1)C(=O)C[NH3+])C(=O)[O-]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Pro. It is a tautomer of a Gly-Pro.
The molecule <smiles>C(CCCCCCCO)CCCCCC/C=C/C(=O)O</smiles> is an omega-hydroxy fatty acid that is (2E)-2-heptadecenoic acid in which one of the hydrogens of the terminal methyl group has been replaced by a hydroxy group. It is an omega-hydroxy fatty acid, an alpha,beta-unsaturated monocarboxylic acid, a long-chain fatty acid, a straight-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a (2E)-2-heptadecenoic acid.
The molecule <smiles>C1[C@@H](CC(=N[C@@H]1C(=O)O)C(=O)O)O</smiles> is the dicarboxylic acid that is 2,3,4,5-tetrahydrodipicolinic acid hydroxylated at C-4 and with configuration 2S,4S. It derives from a dipicolinic acid. It is a conjugate acid of a (2S,4S)-4-hydroxy-2,3,4,5-tetrahydrodipicolinate(2-).
The molecule <smiles>CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@@H](CCCCCCCCCCCCCCC)O)O)O)OS(=O)(=O)O)OC(=O)CCCCCCCCCCCCCCC)OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)[C@@H](CCCCCCCCCCCCCCC)O)O</smiles> is the principal sulfolipid class of virulent human Mycobacterium tuberculosis strain H(37)Rv. It is a sulfoglycolipid and a polyacyl alpha,alpha-trehalose derivative. It derives from an alpha,alpha-trehalose. It is a conjugate acid of a sulfolipid-1(1-).
The molecule <smiles>C[C@H]1C(=O)[C@@H](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O</smiles> is a dTDP-sugar having 4-dehydro-2,6-dideoxy-beta-L-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-L-glucose.
The molecule <smiles>CS(=O)(=O)O.C1CCC(CC1)C2=CC3=C(C=C2)N4CCN[C@H]5C4=C3CCC5</smiles> is a methanesulfonate (mesylate) salt prepared from equimolar amounts of (R)-tetrindole and methanesulfonic acid. It contains a (R)-tetrindole(1+). It is an enantiomer of a (S)-tetrindole mesylate.
The molecule <smiles>CC1=C(C(OC2=C1C=CC(=C2)OC(=O)C)(C)C)C3=CC=C(C=C3)F</smiles> is a member of the class of chromenes that is 2H-1-benzopyran-7-ol acetate substituted by methyl groups at positions 2, 2 and 4 and a 4-fluorophenyl group at position 3 respectively. It is a member of monofluorobenzenes, an acetate ester and a member of chromenes.
The molecule <smiles>CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl</smiles> is the 17-O-propionate ester of clobetasol. A potent corticosteroid, it is used to treat various skin disorders, including exzema and psoriasis. It has a role as an anti-inflammatory drug. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a glucocorticoid, a fluorinated steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a chlorinated steroid. It derives from a clobetasol and a propionic acid.
The molecule <smiles>CC(=O)NC1=CC=CC=C1C(=O)[O-]</smiles> is an amidobenzoate consisting of anthranilate carrying an N-acetyl group. It derives from an anthranilate. It is a conjugate base of a N-acetylanthranilic acid.
The molecule <smiles>C(=O)([O-])P(=O)([O-])[O-]</smiles> is the trianion resulting from the removal of three protons from phosphonoformic acid. It is a conjugate base of a phosphonoformic acid and a phosphonoformate(2-).
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C</smiles> is a retinol in which all four exocyclic double bonds have E- (trans-) geometry. It has a role as a human metabolite and a mouse metabolite. It is a retinol and a primary allylic alcohol.
The molecule <smiles>CCCCCCCC/C=C\\C/C=C\\CCCCC(=O)[O-]</smiles> is an octadecadienoate obtained by deprotonation of the carboxy group of (6Z,9Z)-octadecadienoic acid; major species at pH 7.3. It is a conjugate base of a (6Z,9Z)-octadecadienoic acid.
The molecule <smiles>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[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O)NC(=O)C)CO)O)NC(=O)C)CO)O)O</smiles> is an amino pentasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-DD-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-DD-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->3). It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[Br-].[Br-].C1(=CC=C[N+](=C1)C)OC(N(CCCCCCN(C(OC=2C=[N+](C=CC2)C)=O)C)C)=O</smiles> is an organic bromide salt of distigmine. It is an anticholinesterase drug used for the treatment of myasthenia gravis and postoperative urinary retention. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It is also related to or classified as pyridinium salt, organic bromide salt.
The molecule <smiles>O=C1NC2=CC=CC=C2C1=C1NC2=C(C=CC=C2)C1=O</smiles> is A member of the class of indolones that is 1,3-dihydro-2H-indol-2-one substituted by a 3-oxo-1,3-dihydro-2H-indol-2-ylidene group at position 3. It is the active component of Dang Gui Long Hui Wan, which has been used in traditional Chinese medicine to treat inflammatory diseases and chronic myeloid leukemia. It has the role of autophagy inducer. It has the role of geroprotector. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of antipsoriatic. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of aryl hydrocarbon receptor agonist. It has the role of plant metabolite. It has the role of Wnt signalling inhibitor. It is also related to or classified as indolones, bisindole.
The molecule <smiles>C1([C@H](CCC1=O)CC(N[C@H](C([O-])=O)[C@H](CC)C)=O)C/C=C\CC</smiles> is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(3R)-jasmonyl]-L-isoleucine; major species at pH 7.3. It is also related to or classified as N-jasmonyl-L-alpha-amino acid anion .
The molecule <smiles>O=C(C=C)NC1C=C(C2=C(C=3C=NC=4C=CC=CC4C3)C=5C(=NC=NC5N2C1)N)C</smiles> is A member of the class of acrylamides that is (8S)-6-methyl-5-(quinolin-3-yl)-8,9-dihydropyrimido[5,4-b]indolizine-4,8-diamine in which the amino group at position 8S is substituted by an acryloyl group. It a covalent epidermal growth factor receptor inhibitor that targets exon 20 insertion mutations. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of epidermal growth factor receptor antagonist. It is also related to or classified as secondary carboxamide . It is also related to or classified as acrylamides, quinolines, organic heterotricyclic compound, aromatic amine, primary amino compound.
The molecule <smiles>OC[C@H]1OC(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the MIPCs), and is a product of their catabolism. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is mannosylinositol phosphorylceramide. It is a conjugate acid of mannose-1D-myo-inositol 1-phosphate(2-). It is also related to or classified as myo-inositol monophosphate derivative.
The molecule <smiles>COC1=C(C2=C(C=C1O)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O</smiles> is a trimethoxyflavone that is quercetagetin methylated at position 6. It has a role as a metabolite, an antioxidant, an analgesic, an EC 1.1.1.21 (aldehyde reductase) inhibitor and a lipoxygenase inhibitor. It is a member of flavonols, a pentahydroxyflavone and a monomethoxyflavone. It derives from a quercetagetin.
The molecule <smiles>[Na+].CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)[N-]C(=O)C3=NC2=C1</smiles> is the organic sodium salt of riboflavin. It is also related to or classified as vitamin B2, organic sodium salt.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)C=O)O)C</smiles> is a C21-steroid that is cortisone in which the 21-hydroxy group has been oxidised to the corresponding aldehyde. It is a 21-oxo steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a C21-steroid, an 11-oxo steroid, a steroid aldehyde and a tertiary alpha-hydroxy ketone. It derives from a progesterone. It derives from a hydride of a 5alpha-pregnane.
The molecule <smiles>C1CC(=O)[C@@H]2[C@@H]1[C@@H](C(=O)CC2)CCC(=O)O</smiles> is a dioxo monocarboxylic acid that consists of hydrindane bearing two oxo substituents at positions 1 and 5 and a 2-carboxyethyl substituent at position 4 (3aS,4S,7aS-diastereomer). It has a role as a bacterial metabolite. It is a dioxo monocarboxylic acid, a diketone and a carbobicyclic compound. It derives from a hydride of a hydrindane.
The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-39757. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NCCCC[C@H](NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC1=CN=CN1)C(O)=O</smiles> is A tetrapeptide composed of L-asparagine, L-lysine and two L-histidine units joined in sequence by peptide linkages. Its functional parent is L-histidine. Its functional parent is L-asparagine. Its functional parent is L-lysine. It is also related to or classified as tetrapeptide .
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N[C@H]3CO)CNC(=O)C4=CC(=CC=C4)F</smiles> is N-[[(2R,3S,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-fluorobenzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[C@@H]1([C@H](CCC1=O)CC(N[C@H](C([O-])=O)[C@H](CC)C)=O)C/C=C\CC</smiles> is an N-jasmonyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy group of N-[(+)-7-isojasmonyl]-L-isoleucine; major species at pH 7.3. It is also related to or classified as N-[(3R)-jasmonyl]-L-isoleucinate . It is also related to or classified as N-jasmonyl-L-alpha-amino acid anion .
The molecule <smiles>OP(OCCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCC[C@H](CCCCCCC)C)C)C)C)C)(=O)O</smiles> is A C32 phosphomycoketide in which all five stereocentres have S-configuration. Its functional parent is C32 mycoketide. It is a conjugate acid of phosphomycoketide C32(2-). It is also related to or classified as C32 phosphomycoketide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesterol ester derived obtained by formal condensation of the carboxy group of nonadecanoic acid with the 3-hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a nonadecanoic acid.
The molecule <smiles>OC(=O)CN(C(CN(CC(O)=O)CC(O)=O)CC1=CC=C(NCCCCCN2C(=O)C=CC2=O)C=C1)CC(O)=O</smiles> is 1-(4-(5-Maleimidopentyl)aminobenzyl)ethylenediaminetetraacetic acid. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4,4,4-trifluoro-1-oxobutyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.