mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[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](CCCCCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosaonyl group attached to the ceramide nitrogen, with no hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(d20:0/2-OH-26:0).
The molecule <smiles>C1CCC(C1)C(=O)N2[C@@H]([C@@H]([C@@H]2C#N)C3=CC=CC=C3)CO</smiles> is (2R,3R,4S)-1-[cyclopentyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@H]1C/C=C\\CCCC(=O)[O-])O)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 8-epi-prostaglandin F2alpha, obtained by deprotonation of the carboxy group. Major structure at pH 7.3. It is a conjugate base of an 8-epi-prostaglandin F2alpha.
The molecule <smiles>CCN1C2=C(C=C(C=C2)C(=NO)C)C3=C1C=CC(=C3)C(=NO)C</smiles> is 1-[9-ethyl-6-(1-hydroxyiminoethyl)-3-carbazolyl]ethanone oxime. It is also related to or classified as ketoxime . It is also related to or classified as carbazoles, tertiary amino compound.
The molecule <smiles>C1=CC=C(C(=C1)[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is a beta-D-galactoside having a 2-nitrophenyl substituent at the anomeric position. It has a role as a chromogenic compound. It is a beta-D-galactoside and a C-nitro compound. It derives from a 2-nitrophenol.
The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H](N([C@@H]3C#N)C4=NC(=CS4)C5=CC=CC=C5)CO</smiles> is (2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-1-(4-phenyl-2-thiazolyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC[C@H]1O[C@@H](O[C@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A linear trisaccharide comprising D-glucose (at the reducing end) having a beta-D-galactosyl-(1->4)-beta-D-galactosyl moiety at the 4-position. It is also related to or classified as trisaccharide.
The molecule <smiles>CC/C=C/C(=O)C</smiles> is an enone that is hex-3-ene in which the methylene hydrogen atoms at position 2 have been replaced by an oxo group. It has a role as a plant metabolite. It is an enone, a methyl ketone and a volatile organic compound.
The molecule <smiles>[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C</smiles> is the cationic form of BoBo-1, a symmetrical cyanine dye. It has the role of fluorochrome. It is also related to or classified as organic cation, cyanine dye.
The molecule <smiles>CC(C)(C)OC(=O)N1CCC(CC1)(CC2=CC(=NO2)C3=CC=C(C=C3)Cl)C(=O)O</smiles> is 4-[[3-(4-chlorophenyl)-5-isoxazolyl]methyl]-1-[(2-methylpropan-2-yl)oxy-oxomethyl]-4-piperidinecarboxylic acid.  It is also related to or classified as carboxylic acid . It is also related to or classified as piperidines.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a ceramide 1-phosphate that is the N-hexadecanoyl (palmitoyl) derivative of sphingosine. It derives from a sphingosine and a hexadecanoic acid. It is a conjugate acid of a N-hexadecanoylsphingosine 1-phosphate(2-).
The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(=C([H])c1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2sc3ccccc3[n+]2C)C=C1</smiles> is BoBo-3. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCC/C=C\\CCCC(=O)[O-]</smiles> is an icosatrienoate that is the conjugate base of (5Z,11Z,14Z)-icosatrienoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (5Z,11Z,14Z)-icosatrienoic acid.
The molecule <smiles>CC1=CC(=CC(=C1C2=C(C3=C(C=C2N)OC4=CC(=O)C=C(C4=N3)C)C)O)O</smiles> is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying additional amino and 2,4-dihydroxy-6-methylphenyl substituents at positions 7 and 8 respectively. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a plant metabolite, a food colouring and a histological dye. It is a phenoxazine, a member of resorcinols, an aromatic amine and a cyclic ketone.
The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is the D isomer of N-acetylglucosamine. It has the role of bacterial metabolite. It is also related to or classified as N-acetyl-D-hexosamine . It is also related to or classified as N-acetylglucosamine.
The molecule <smiles>C1=CC=C(C(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a tetrahydroxyflavone that is 7-hydroxyflavonol bearing two additional hydroxy substituents at positions 2' and 5. It is a tetrahydroxyflavone and a 7-hydroxyflavonol.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is an amino disaccharide comprising a beta-D-mannose residue linked (1->4) to an N-acetyl-beta-D-glucosamine residue at the reducing end. It is also related to or classified as beta-D-Manp-(1->4)-D-GlcpNAc .
The molecule <smiles>CC1=C(SC2=C1C(=O)N(C(=N2)SCC(=O)NCC3=CC=CO3)C4=CC=CC=C4)C</smiles> is 2-[(5,6-dimethyl-4-oxo-3-phenyl-2-thieno[2,3-d]pyrimidinyl)thio]-N-(2-furanylmethyl)acetamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of gamma-Glu-Trp, obtained by removal of protons from the two carboxy groups as well as protonation of the amino group; major species at pH 7.3. It is a conjugate base of a gamma-Glu-Trp.
The molecule <smiles>C1=C(OC(=C1)C(=O)O)C=O</smiles> is a member of the class of furoic acids that is 2-furoic acid substituted at position 5 by a formyl group. It is a furoic acid, an arenecarbaldehyde and an aldehydic acid. It is a conjugate acid of a 5-formyl-2-furoate.
The molecule <smiles>C1CCC(C1)N(C(C2=CC=CS2)C(=O)NCC3CCCO3)C(=O)CN4N=C(N=N4)C5=CC=CS5</smiles> is 2-[cyclopentyl-[1-oxo-2-(5-thiophen-2-yl-2-tetrazolyl)ethyl]amino]-N-(2-oxolanylmethyl)-2-thiophen-2-ylacetamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]1(CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)[C@@H](C)[C@]1([H])CC3)[C@H](C)CCC(=C)C(C)C</smiles> is obtusifoliol. It has the role of mouse metabolite. It has the role of plant metabolite. It is also related to or classified as 14alpha-methyl steroid . It is also related to or classified as 3beta-sterol .
The molecule <smiles>C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Br-]</smiles> is the bromide salt of clinidium. It is used for the symptomatic treatment of peptic ulcer disease and also to help relieve abdominal or stomach spasms or cramps due to colicky abdominal pain, diverticulitis, and irritable bowel syndrome. It has a role as a parasympatholytic, an antispasmodic drug and an anti-arrhythmia drug. It is a quaternary ammonium salt and an organic bromide salt. It contains a clidinium. It derives from a benzilic acid and a 3-quinuclidinol.
The molecule <smiles>CC(C)(C)C(=O)NC(=S)NNC(=O)C1=C(C=C(C=C1)Cl)Cl</smiles> is N-[[[(2,4-dichlorophenyl)-oxomethyl]hydrazo]-sulfanylidenemethyl]-2,2-dimethylpropanamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1[C@H]([C@@H]([C@H](OC1O)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion resulting from the deprotonation of the phosphate OH groups of 2-deoxy-D-glucopyranose 6-phosphate; major species at pH 7.3. It is a conjugate base of a 2-deoxy-D-glucopyranose 6-phosphate.
The molecule <smiles>O=C1N(C(=O)[C@H](CC2=CC=C(OCC=C(C)C)C=C2)N(C1=O)C)C</smiles> is Saroclazine C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H](C1=CC2=C(C=C1)C=C(C=C2)OS(=O)(=O)O)C(=O)O</smiles> is a member of the class of naphthalenes that is naproxen in which the methoxy group has been replaced by a sulfooxy group. It has a role as a drug metabolite and a fungal xenobiotic metabolite. It is an aryl sulfate, a member of naphthalenes and a monocarboxylic acid. It derives from a naproxen. It is a conjugate acid of a desmethylnaproxen sulfate anion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 3-fluoro-N-[(4S,7S,8R)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)NC(=O)[C@H](CS)[NH3+])O)O)O</smiles> is conjugate acid of 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside arising from protonation of the amino acid nitrogen. It is a conjugate acid of a 1D-myo-inositol 2-(L-cysteinylamino)-2-deoxy-alpha-D-glucopyranoside.
The molecule <smiles>CC(C)C(C)C(C)C[C@@](C)(C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)C)O</smiles> is a 3beta-hydroxy steroid consisting of 23,24-dimethylcholest-16-ene substituted by hydroxy groups at positions 3, 5, 6 and 20 (the 3beta,5alpha,6beta,20S stereoisomer). Isolated from the soft coral Sarcophyton trocheliophorum, it exhibits cytotoxic activity against human cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a 5alpha-hydroxy steroid, a 3beta-hydroxy steroid, a 6beta-hydroxy steroid and a 20-hydroxy steroid.
The molecule <smiles>CC1=CC(=NO1)C(=O)NC2=NN=C(S2)C(F)(F)F</smiles> is 5-methyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CC(C=C)(C(=O)[O-])SC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by deprotonation of the the three carboxy groups and protonation of the amino group of S-(2-carboxy-2-methylbut-3-en-2-yl)-glutathione; major species at pH 7.3. It is a conjugate base of a S-(2-carboxy-2-methylbut-3-en-2-yl)glutathione.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O)[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is an amino disaccharide consisting of beta-D-Galp joined by a (1->4) glycosidic bond to 2-acetamido-2-deoxy-alpha-D-glucopranose. It is also related to or classified as acetamides, amino disaccharide.
The molecule <smiles>COC(=O)CCSCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O)O</smiles> is a glycoside that consists of alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-beta-D-glucose having a 2-(2-methoxycarbonylethylthio)ethyl (CETE) moiety attached to the reducing end anomeric centre. It is a glycoside, a carbohydrate acid ester, an aliphatic sulfide, a trisaccharide derivative and a methyl ester.
The molecule <smiles>F[B-]1(F)n2c(ccc2-c2cccs2)C=C2C=CC(c3ccc(OCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)cc3)=[N+]12</smiles> is BODIPY TR-X. It has the role of fluorochrome. It is also related to or classified as pyrrolidinone, BODIPY dye.
The molecule <smiles>COC(=O)CN1C2=C(C=C(C=C2)F)SC1=NC(=O)C3=CC=C(S3)Cl</smiles> is 2-[2-[(5-chloro-2-thiophenyl)-oxomethyl]imino-6-fluoro-1,3-benzothiazol-3-yl]acetic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C</smiles> is an androstanoid that is the C-17 epimer of testosterone. It has a role as an androgen antagonist and a human metabolite. It is an androstanoid, a 17alpha-hydroxy steroid and a 3-oxo-Delta(4) steroid.
The molecule <smiles>COc1ccc(cc1)-c1ccc2C=C3C(C)=C(CCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C(C)=[N+]3[B-](F)(F)n12</smiles> is BODIPY TMR-X. It has the role of fluorochrome. Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene. It is also related to or classified as pyrrolidinone, BODIPY dye.
The molecule <smiles>CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C</smiles> is a phosphoramidate ester, an organophosphate insecticide and an organophosphate nematicide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an acaricide. It derives from a 4-(methylsulfanyl)-m-cresol.
The molecule <smiles>CCOC(=O)C1=CN(C=C(C1C2=CC(=C(C(=C2)OC)O)[N+](=O)[O-])C(=O)OCC)C3=CC(=CC=C3)F</smiles> is 1-(3-fluorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-4H-pyridine-3,5-dicarboxylic acid diethyl ester. It is also related to or classified as aromatic ether, C-nitro compound.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@H]3C#N)S(=O)(=O)C4=CC=CC=C4)CO</smiles> is (2R,3S,4S)-1-(benzenesulfonyl)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@H](CCSC)C(=O)O</smiles> is an N-acetyl-D-amino acid in which the amino acid is D-methionine. It is a D-methionine derivative, a N-acetyl-D-amino acid and a N-acetylmethionine. It is a conjugate acid of a N-acetyl-D-methionine(1-). It is an enantiomer of a N-acetyl-L-methionine.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose comprised of two beta-D-galactose residues linked (1->2). It has the role of epitope. It is also related to or classified as glycosylgalactose.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(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</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of 2-hydroxybehenoyl-CoA. It is a fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 2-hydroxybehenoyl-CoA.
The molecule <smiles>C1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=CS3)C(=O)OCC(=O)NC4=C(C=CC(=C4)[N+](=O)[O-])Cl</smiles> is 2-phenyl-5-thiophen-2-yl-3-pyrazolecarboxylic acid [2-(2-chloro-5-nitroanilino)-2-oxoethyl] ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>C[C@@](CCOP(=O)(O)O)(CC(=O)O)O</smiles> is a carboxyalkyl phosphate that is mevalonic acid phosphorylated at position 5. It has a role as a mouse metabolite. It is a carboxyalkyl phosphate and a primary alcohol. It derives from a mevalonic acid. It is a conjugate acid of a (R)-5-phosphonatomevalonate(3-).
The molecule <smiles>COC1=CC=C(C=C1)NC(=O)C(=CC2=CC=C(O2)C3=CC(=C(C=C3)Cl)C(=O)O)C#N</smiles> is 2-chloro-5-[5-[2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2-furanyl]benzoic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as benzoic acids.
The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])c2sc3ccccc3[n+]2C)C=C1)c1sc2ccccc2[n+]1C</smiles> is BoBo-1. It has the role of fluorochrome. It is also related to or classified as cyanine dye, organic iodide salt.
The molecule <smiles>C1=CC(=C(C=C1C(=O)O)O)[O-]</smiles> is a dihydroxybenzoate having the two hydroxy groups located at the 3- and 4-positions. It derives from a benzoate. It is a conjugate base of a 3,4-dihydroxybenzoic acid.
The molecule <smiles>CCC\C=C/CCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid obtained by the protonation of the amino group of sphinga-4E,14Z-dienine; major species at pH 7.3. It is a conjugate acid of sphinga-4E,14Z-dienine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(C[C@@H]([C@@H]4C5=CC(=O)OC5)O)O)C)C</smiles> is a steroid ester that is the 3-acetyl derivative of gitoxigenin. It is a 14beta-hydroxy steroid, a 16beta-hydroxy steroid and a steroid ester. It derives from a gitoxigenin.
The molecule <smiles>CCOCCN1C2=C(C=C(C=C2)NC(=O)C)SC1=NC(=O)C=CC3=CC=CC=C3Cl</smiles> is N-[6-acetamido-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(2-chlorophenyl)-2-propenamide. Its functional parent is cinnamic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CC1=CC2=C(C=C1)N(C3C2CN(CC3)C)C(=S)NC(=O)C4=C(C=C(C=C4)Cl)Cl</smiles> is 2,4-dichloro-N-[(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-sulfanylidenemethyl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CC(C)C[C@@H]1C2=C(C(=C(C(=C2O[C@@H]3[C@@]1(CC[C@@]4([C@H]3[C@@H](CCC4=C)C(=C)C)O)C)C=O)O)C=O)O</smiles> is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a member of benzaldehydes, a cyclic ether, an organic heterotetracyclic compound, a member of resorcinols and a tertiary alcohol.
The molecule <smiles>CC(N(O)C(N)=O)c1cc2ccccc2s1</smiles> is A member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogen at position 2 is replaced by a 1-[carbamoyl(hydroxy)amino]ethyl group. A selective 5-lipoxygenase inhibitor, it inhibits the formation of leukotrienes LTB4, LTC4, LDT4, and LTE4. It is used for the management of chronic asthma. It has the role of ferroptosis inhibitor. It has the role of non-steroidal anti-inflammatory drug. It has the role of leukotriene antagonist. It has the role of anti-asthmatic drug. It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It is also related to or classified as 1-benzothiophenes, ureas.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid and a 12alpha-hydroxy steroid. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>Cc1cc(C)n2c1C=C1C=CC(CCC(O)=O)=[N+]1[B-]2(F)F</smiles> is BODIPY FL. It has the role of fluorochrome. Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene. It is also related to or classified as monocarboxylic acid, BODIPY dye.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4=CN=CC=C4</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(3-pyridinyl)methyl]-2-oxa-5,10-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>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCCCCCCCC(C)C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by obtained by formal condensation of the alcoholic hydroxy group of (24R)-2-methylpentacosanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside and a monocarboxylic acid.
The molecule <smiles>CC(C)C[C@@H](C(=O)OC(C)(C)C)NC(=O)C1=C(NC=N1)C(=O)NC</smiles> is (2S)-4-methyl-2-[[[5-(methylcarbamoyl)-1H-imidazol-4-yl]-oxomethyl]amino]pentanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester . It is also related to or classified as leucine derivative.
The molecule <smiles>CC(=O)OC/C=C/C1=CC=C(C=C1)OC(=O)C</smiles> is an acetate ester that is a diester obtained by the formal condensation of the two hydroxy groups of trans-p-coumaryl alcohol with two molecules of acetic acid respectively. It derives from a trans-p-coumaryl alcohol.
The molecule <smiles>CCOC(=O)C1=C(N2C(=CC(=N2)C3=CC=CC=C3)N=N1)C</smiles> is 4-methyl-7-phenyl-3-pyrazolo[5,1-c][1,2,4]triazinecarboxylic acid ethyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\\C)/CCC(=O)[O-])O</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of mycophenolic acid. It is a conjugate base of a mycophenolic acid.
The molecule <smiles>Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCCCCCC(=O)ON3C(=O)CCC3=O)=[N+]1[B-]2(F)F</smiles> is BODIPY FL-X. It has the role of fluorochrome. Its functional parent is 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene. It is also related to or classified as pyrrolidinone, BODIPY dye.
The molecule <smiles>C=C(CC(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion that results from the deprotonation of both of the carboxylic acid groups of itaconic acid. It has a role as a human metabolite, a fungal metabolite and a Saccharomyces cerevisiae metabolite. It derives from a succinate(2-). It is a conjugate base of an itaconic acid.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CC=C(C=C4)O)N</smiles> is a seven amino acid oligopeptide fragment of the human milk protein, beta-casein. It is an inhibitor of pancreatic elastase, 5-HT2-serotonin receptors, mu-opioid receptors and delta-opioid receptors. It has a role as a mu-opioid receptor antagonist, a delta-opioid receptor antagonist, a serotonergic antagonist, a human metabolite and an EC 3.4.21.36 (pancreatic elastase) inhibitor. It is a conjugate acid of a beta-casomorphin-7 (human)(1-).
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(=O)C3=CC4=C(C=C3)OCO4)C</smiles> is N-[(4S,7S,8R)-5-[1,3-benzodioxol-5-yl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-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>S([C@]1(NC(=O)[C@@H](SC)N(C1=O)C)CC2=CC=C(OCC=C(C)C)C=C2)C</smiles> is Saroclazine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a trihydroxy-5beta-cholanic acid that is 5beta-cholan-24-oic acid substituted by hydroxy groups at positions 3, 7 and 12 (the 3alpha,7alpha,12beta stereoisomer). It has a role as a human metabolite. It is a conjugate acid of a 3alpha,7alpha,12beta-trihydroxy-5beta-cholanate.
The molecule <smiles>CC1=C(C(=O)N(C(=C1CN2CCCCC2)O)CCCO)C#N</smiles> is 6-hydroxy-1-(3-hydroxypropyl)-4-methyl-2-oxo-5-(1-piperidinylmethyl)-3-pyridinecarbonitrile. It is also related to or classified as nitrile . It is also related to or classified as pyridines.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 3-methoxy-N-[(4R,7S,8R)-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>COC1=CC2=C(C=C1)C(=O)C=C(O2)C3=CC(=C(C=C3O)OC)OC</smiles> is a monohydroxyflavone that is flavone substituted by a hydroxy group at position 2' and methoxy groups at positions 7, 4' and 5'. It has been isolated from the aerial parts of Mimosa diplotricha. It has a role as a metabolite and a plant metabolite. It is a trimethoxyflavone and a monohydroxyflavone. It derives from a flavone.