jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC1=CC(=CC(=C1[O-])C(=O)[O-])/C(=C/2\\C=C(C(=O)C(=C2)C(=O)O)C)/C3=CC=CC=C3S(=O)(=O)[O-]
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo and carboxy groups of 5-[(3-carboxy-5-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)(2-sulfophenyl)methyl]-2-hydroxy-3-methylbenzoic acid. It is an organosulfonate oxoanion and a hydroxybenzoate. It is a conjugate base of a chromoxane cyanin R free acid.
SMILES: CC(CCC(=O)C)O
The molecule is a ketone that is hexan-2-one in which one of the hydrogens at position 5 is replaced by a hydroxy group. It is a ketone and a secondary alcohol.
SMILES: CCCCCCCCCC(CCCCCCCC(=O)[O-])OC(=O)CCCCCCC/C=C\\CCCCCC
The molecule is a monocarboxylic acid anion that is the conjugate base of 9-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-[(9Z)-hexadecenoyloxy]octadecanoic acid.
SMILES: CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCC/C=C\\C/C=C\\C/C=C\\CC
The molecule is a monogalactosyldiacylglycerol 34:4 in which the 1- and 2-acyl groups are specified as oleoyl and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has a role as a Brassica napus metabolite.
SMILES: CC1=CC(=C(C2=CC(=C(C=C2)N)C)C3=CC(=C(C=C3)N)C)C=CC1=N
The molecule is an imine that is 2-methyl-4-methylidenecyclohexa-2,5-dien-1-imine in which both the hydrogens of the methylidene group are replaced by 4-amino-3-methylphenyl groups. The hydrochloride salt is the histological dye 'new fuchsin'. It has a role as a fluorochrome and a histological dye. It is an imine and a substituted aniline. It is a conjugate base of a new fuchsin(1+).
SMILES: C[C@]12[C@H](C(=O)N[C@]1(C(=O)O2)[C@H]([C@H]3CCCC=C3)O)CCCl
The molecule is a salinosporamide in which the core (1R)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione skeleton is substituted at positions 1, 4, and 5 by (1S)-cyclohex-2-en-1-yl(hydroxy)methyl, 2-chloroethyl, and methyl groups, respectively (the 1R,4R,5S diastereoisomer). A potent proteasome inhibitor, it has attracted interest for potential use in the treatment of various cancers. It has a role as an antineoplastic agent and a proteasome inhibitor. It is a salinosporamide, an organochlorine compound, an organic heterobicyclic compound, a beta-lactone and a gamma-lactam.
SMILES: COC1=C(C(=C(C(=C1)C2=CC(=C(C=C2)O)O)OC)O)C3=CC(=C(C=C3)O)O
The molecule is a para-terphenyl that is the 3,3''-dihydroxy derivative of terphenyllin. It has been isolated from Aspergillus taichungensis. It has a role as an Aspergillus metabolite. It is a para-terphenyl, a dimethoxybenzene and a member of catechols. It derives from a terphenyllin.
SMILES: CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)C(F)(F)P(=O)(O)O)C(=O)N
The molecule is a substituted L-phenylalanyl-L-phenylalaninamide dipeptide. It is a potent inhibitor of protein tyrosine phosphatase. It has a role as an EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It is an amino acid amide and a dipeptide.
SMILES: C[C@@H]1C[C@@H]([C@H]([C@@H](O1)O[C@H]2[C@H](C[C@@]3(CO3)C(=O)[C@@H]([C@H]([C@H]([C@H](OC(=O)[C@@H]([C@H]([C@@H]2C)O[C@H]4C[C@@H]([C@H]([C@@H](O4)C)O)OC)C)C)C)O)C)C)O)[NH+](C)C
The molecule is the conjugate acid of oleandomycin arising from protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of an oleandomycin.
SMILES: C1=CC=C2C=CC=C2C=C1
The molecule is a mancude carbobicyclic parent consisting of a cycloheptatriene and cyclopentadiene rings. It has a role as a plant metabolite and a volatile oil component. It is an ortho-fused bicyclic arene, a member of azulenes and a mancude carbobicyclic parent.
SMILES: C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl
The molecule is a dicarboximide that is 3a,4,7,7a-tetrahydrophthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethyl group. A non-systemic fungicide introduced in the 1950s, it is widely used for the control of fungal diseases in fruits, vegetables, and ornamental crops. It has a role as an antifungal agrochemical. It is a member of isoindoles, an organochlorine compound, an organosulfur compound and a phthalimide fungicide.
SMILES: CC1(C=CC2=C(C3=C(C(=C2O1)CC([C@H]4C(O4)(C)C)O)OC5=C(C3=O)C=C(C=C5)O)O)C
The molecule is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by a 2-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyethyl group at position 12, hydroxy groups at positions 5 and 8 and geminal methyl groups at position 2. It is isolated from the stem bark of Calophyllum brasiliense and exhibits significant inhibitory activity against 12-O-tetradecanoylphorbol-13-acetate induced Epstein-Barr virus early antigen activation in Raji cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of pyranoxanthones, an epoxide and a secondary alcohol.
SMILES: [C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
The molecule is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 2, 3, 4 and 6 as well as a diphospho group at position 5. It derives from a myo-inositol. It is a conjugate acid of a 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate(11-).
SMILES: C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@]24[C@H](O4)C[C@@H]5[C@@]3(CC[C@@H](C5)O)C)C
The molecule is a cholestanoid that is lathosterol in which the double bond at position 7,8 has been oxidised to the corresponding epoxide (the 7alpha,8alpha stereoisomer). It has a role as a human metabolite. It is a cholestanoid, a 3beta-hydroxy steroid and an epoxy steroid. It derives from a 5alpha-cholest-7-en-3beta-ol.
SMILES: O=[Cr](=O)=O
The molecule is a chromium oxide composed of a single chromium bound (oxidation state +6) to three oxygens; the acidic anhydride of chromic acid.
SMILES: CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=C5)O
The molecule is a member of the class of pyranoindolizinoquinolines that is (4S)-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14-dione bearing two additional ethyl substituents at positions 4 and 11 as well as two additional hydroxy substituents at positions 4 and 9. It is the active metabolite of irinotecan and is ~1000 times more active than irinotecan itself. It has a role as an apoptosis inducer, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, a drug metabolite and an antineoplastic agent. It is a pyranoindolizinoquinoline, a delta-lactone, a tertiary alcohol and a member of phenols.
SMILES: C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C=O)O)C)C
The molecule is a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid that is 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol in which the hydroxy group at position 28 has been oxidised to give the corresponding aldehyde. It is a member of phytosterols, a pentacyclic triterpenoid, a 3beta-hydroxy-4alpha-formyl-4beta-methylsteroid and a lanostane sterol. It derives from a 24-methylene-9beta-9,19-cyclolanostane-3beta,28-diol.
SMILES: C([C@@H](C(=O)[O-])NC(=O)N)C(=O)[O-]
The molecule is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy groups of N-carbamoyl-L-aspartic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a N-carbamoyl-L-aspartic acid.
SMILES: CC1=NC=C(C(=C1O)CN[C@@H](C)C(=O)O)COP(=O)(O)O
The molecule is an alanine derivative arising from reductive N-alkylation of L-alanine by pyridoxal-5-phosphate. It has a role as an epitope and an antigen. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid, a monohydroxypyridine and a phosphate monoester. It derives from a pyridoxal. It is a conjugate acid of a N-(5'-phosphonatopyridoxyl)-L-alaninate(2-). It is an enantiomer of a N-(5'-phosphopyridoxyl)-D-alanine.
SMILES: C1CC(=O)NC(=O)C1N
The molecule is a dicarboximide that is piperidine-2,6-dione substituted at position 3 by an amino group. It is a dicarboximide, a member of piperidones and a primary amino compound. It derives from a piperidine-2,6-dione. It is a conjugate base of a pyroglutamine(1+).
SMILES: C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)OC(F)F
The molecule is a benzamide obtained by formal condensation of the carboxy group of 3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoic acid with the amino group of 3,5-dichloropyridin-4-amine. Used for treatment of bronchial asthma and chronic obstructive pulmonary disease. It has a role as a phosphodiesterase IV inhibitor and an anti-asthmatic drug. It is a member of benzamides, a chloropyridine, an aromatic ether, an organofluorine compound and a member of cyclopropanes.
SMILES: C1CC2=CC=CC=C2C(C3=CC=CC=C31)NCCCCCCC(=O)O
The molecule is a carbocyclic fatty acid that is 5-aminoheptanoic acid in which one of the hydrogens attached to the nitrogen is replaced by a 10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl group. A tricyclic antidepressant, it was never approved in the US and was withdrawn from the French market in 1999 due to concerns over abuse, dependence and severe acne. It has a role as a dopamine uptake inhibitor and an antidepressant. It is a carbocyclic fatty acid, a secondary amino compound, an amino acid and an organic tricyclic compound. It derives from a hydride of a dibenzo[a,d][7]annulene.
SMILES: CCC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)CC)CC)CC)CC)C(C3=O)(CC)CC)CC.[Pt+2]
The molecule is a platinum(II) porphyrin compound having a 2-keto group and eight ethyl substituents in the 3-, 3-, 7-, 8-, 12-, 13-, 17- and 18-positions. It has a role as a fluorochrome.
SMILES: CO[C@@]1([C@@H]2N(C1=O)C(=C(CS2)COC(=O)N)C(=O)[O-])NC(=O)CC3=CC=CS3
The molecule is a cephalosporin carboxylic acid anion having methoxy, 2-thienylacetamido and carbamoyloxymethyl side-groups, formed by proton loss from the carboxy group of the semisynthetic cephamycin antibiotic cefoxitin. It is a conjugate base of a cefoxitin.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O
The molecule is a member of the class of flavonols that is kaempferol which is substituted at position 8 by a 3-methylbut-2-en-1-yl group and in which the hydroxy groups at positions 3, 4', and 7 have been converted to the corresponding 6-deoxy-alpha-L-mannopyranoside, methyl ether, and beta-D-glucopyranoside, respectively. A phoshphodiesterase-5 inhibitor, it is obtained from several species of plants in the genus Epimedium and is thought to be the main active ingredient of the Chinese herbal medicine Herba Epimedii (yinyanghuo). It has a role as a bone density conservation agent, a phytoestrogen, an EC 3.1.4.35 (3',5'-cyclic-GMP phosphodiesterase) inhibitor and an antioxidant. It is a glycosyloxyflavone and a member of flavonols.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCCO
The molecule is a long chain fatty alcohol that is octadecanol containing two double bonds located at positions 9 and 12 (the 9Z,12Z-geoisomer). It is a long-chain primary fatty alcohol and a fatty alcohol 18:2.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)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)CO)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
The molecule is a branched N-glycan derivative that is an undecasaccharide derivative consisting of nine D-mannosyl residues and two N-acetylglucosamine residues (one at the reducing end). It is a N-glycan derivative, a high-mannose oligosaccharide and a polysaccharide derivative.
SMILES: CCN1CCCC2=CC3=C(C=C21)OC4=CC5=[N+](CCCC5=CC4=C3C6=C(C=C(C=C6)C(=O)O)C(=O)O)CC
The molecule is the meta-isomer of ATTO 565 cation. It has a role as a fluorochrome. It is a dicarboxylic acid, a xanthene dye and an organic heteropentacyclic compound.
SMILES: CC12C(C3C1(C(=O)NC(=O)N3)C)NC(=O)NC2=O
The molecule is a member of the class of cyclobutadipyrimidines that is hexahydro-1,3,6,8-tetraazabiphenylene-2,4,5,7-tetrone carrying two additional methyl substituents at positions 4a and 4b. It has a role as a Mycoplasma genitalium metabolite.
SMILES: C([C@@H](C(=O)[O-])[NH3+])[NH3+]
The molecule is an alpha-amino-acid cation that is the conjugate acid of 3-amino-L-alanine. It is a conjugate acid of a 3-amino-L-alanine and a 3-amino-L-alanine zwitterion. It is a tautomer of a 3-ammonio-L-alanine.
SMILES: CC(C)CC/C=C(\\C)/[C@@H]1[C@H](CCC(=O)[C@H]1OC)C(=O)C(F)(F)F
The molecule is an alicyclic ketone that is cyclohexanone in which the pro-S hydrogens at positions 2, 3, and 4 are substituted by methoxy, (2E)-6-methylhept-2-en-2-yl, and trifluoroacetyl groups, respectively. It has a role as an angiogenesis inhibitor. It is an organofluorine compound and an alicyclic ketone. It derives from a fumagalone.
SMILES: CC/C=C\\C[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1C/C=C\\CCCC(=O)[O-])O)O
The molecule is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin E3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin E3.
SMILES: C1=CC(=CC=C1CC2=CC=C(C=C2)Cl)Cl
The molecule is a chlorophenylmethane that is methane in which two of the hydrogens have been replaced by p-chlorophenyl groups. It is a member of monochlorobenzenes and a chlorophenylmethane. It derives from a hydride of a diphenylmethane.
SMILES: C1C=CN(C(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O
The molecule is a member of the class of pyrimidine ribonucleosides that is zebularine in which the double bond between positions 3 and 4 of the pyrimidone ring has been reduced to a single bond. It is a pyrimidone and a member of pyrimidine ribonucleosides. It derives from a zebularine.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a docosahexaenoate and a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl derivative. It is a conjugate base of an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
SMILES: CCCC(=O)CC
The molecule is a dialkyl ketone that is hexane in which the two methylene protons at position 3 have been replaced by an oxo group. It has a role as a human urinary metabolite, a human xenobiotic metabolite, an insect attractant, a plant metabolite and a bacterial xenobiotic metabolite. It derives from a hydride of a hexane.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCC(=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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (15Z)-3-oxotetracosenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a (15Z)-3-oxotetracosenoyl-CoA.
SMILES: CCCCNCC(=O)NC1=C(C=CC=C1Cl)C
The molecule is an amino acid amide amide in which N-butylglycine and 2-chloro-6-methylaniline have combined to form the amide bond; used as a local anaesthetic (amide caine). It has a role as a local anaesthetic. It is an amino acid amide and a member of monochlorobenzenes.
SMILES: C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)[O-])O
The molecule is a phenolate anion obtained by deprotonation of the hydroxy group located at the position ortho to the carbonyl group of isoliquiritigenin. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of an isoliquiritigenin.
SMILES: C(CC(=O)[O-])CS
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-sulfanylbutanoic acid. The major species at pH7.3. It is a conjugate base of a 4-sulfanylbutanoic acid.
SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O
The molecule is a disaccharide that is alpha-D-galactopyranose in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-glucopyranoside. It is a glycoside, an alpha-D-glucoside and a glycosylgalactose. It derives from an alpha-D-galactose.
SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=CC=CC3=C2C4CCC3C4=C(Cl)Cl
The molecule is an aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-(dichloromethylene)-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine. It is an aromatic amide, an organochlorine compound, an organofluorine compound, a member of pyrazoles, an olefinic phospholipid and a bridged compound.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCC(=O)OCC
The molecule is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (11Z)-icosenoic acid with the hydroxy group of ethanol. It derives from an (11Z)-icos-11-enoic acid.
SMILES: C(CCN)CC(C(=O)[O-])N
The molecule is an alpha-amino-acid anion that is the conjugate base of lysine, arising from deprotonation of the carboxy group. It is a conjugate base of a lysine.
SMILES: C1=NNC(=O)C(=C1N)Cl
The molecule is a heteroaryl hydroxy compound that is pyridazin-3-ol substituted by an amino group at position 5 and a chloro group at position 4. It is a metabolite of the herbicide chloridazone. It has a role as a marine xenobiotic metabolite. It is a member of pyridazines, an organochlorine compound, a heteroaryl hydroxy compound and a primary arylamine.
SMILES: C/C/1=C\\C[C@@H](/C(=C/C[C@H]([C@]2([C@@H](O2)[C@@H]3[C@@H]([C@@H](C1)OC(=O)C)C(=C)C(=O)O3)C)O)/C)OC(=O)C
The molecule is a cembrane diterpenoid with cytotoxic activity isolated from the soft coral Lobophytum michaelae. It has a role as an antineoplastic agent and a coral metabolite. It is a gamma-lactone, an acetate ester, a cembrane diterpenoid, an epoxide, a macrocycle and a secondary alcohol.
SMILES: CN1C=C(C=N1)C(=O)O
The molecule is a member of the class of pyrazoles that is N-methylpyrazole substituted by a carboxy group at position 4. It has a role as a metabolite. It is a member of pyrazoles and a monocarboxylic acid. It derives from a N-methylpyrazole.
SMILES: C(C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)O)N)CN=C(N)N
The molecule is a tetrapeptide composed of L-arginine, L-asparagine, glycine, and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-asparagine, a glycine and a L-serine.
SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
The molecule is an organosilicon compound that is dimethylsilane in which the hydrogens attached to the silicon are replaced by p-fluorophenyl groups and a hydrogen attached to one of the methyl groups is replaced by a 1H-1,2,4-triazol-1-yl group. It is a broad-sepctrum fungicide used to protect a variety of crops. It has a role as a xenobiotic, an environmental contaminant, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agrochemical. It is a member of monofluorobenzenes, a member of triazoles, an organosilicon compound, a conazole fungicide and a triazole fungicide.
SMILES: CC1=CC[C@H](CC1)C(C)(C)O
The molecule is the (S)-enantiomer of alpha-terpineol. It has a role as a plant metabolite. It is an enantiomer of a (R)-(+)-alpha-terpineol.
SMILES: CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=CC(=C(C(=C3O2)CC=C(C)C)OC)O)C
The molecule is a member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 7, isoprenyl groups at positions 4 and 5 and a methoxy group at position 6. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, a member of xanthones and an aromatic ether.
SMILES: CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O
The molecule is a member of the class of hydroquinones that is benzene-1,4-diol substituted by tert-butyl groups at position 2 and 5.
SMILES: CCC1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2
The molecule is an imidazolidine-2,4-dione (hydantoin) in which the imidazolidine nucleus carries a methyl group at N-3 and has ethyl and phenyl substituents at C-5. An anticonvulsant, it is no longer available in the USA or the UK but is still studied largely because of its interesting hydroxylation polymorphism. It has a role as an anticonvulsant.
SMILES: CCC(C(C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)O)O)O
The molecule is a DiHDPA obtained by formal dihydroxylation of the 19,20-double bond of docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a metabolite.
SMILES: C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@@H]2C1)C)C(=O)O)CO
The molecule is a pentacyclic triterpenoid that is olean-12-en-28-oic acid substituted by hydroxy groups at positions 3, 23 and 29. It has been isolated from the stem bark of Kalopanax pictus. It has a role as a metabolite and a plant metabolite. It is a hydroxy monocarboxylic acid and a pentacyclic triterpenoid. It derives from a hydride of an oleanane.
SMILES: CCOCCO
The molecule is a hydroxyether that is the ethyl ether derivative of ethylene glycol. It has a role as a protic solvent and a teratogenic agent. It is a hydroxyether and a primary alcohol. It derives from an ethylene glycol.
SMILES: C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)O)C)C(=O)O
The molecule is a steroid acid that is 23,24-bisnor-chol-1,4-dien-22-oic acid bearing additional oxo and hydroxy substituent at positions 3 and 9 respectively. It is a 3-oxo-Delta(1),Delta(4)-steroid, a 9-hydroxy steroid and a steroid acid. It is a conjugate acid of a 9alpha-hydroxy-3-oxo-23,24-bisnorchola-1,4-dien-22-oate(1-). It derives from a hydride of a pregnane.
SMILES: C(CC(C(CC(=O)O)O)N)CC(C(=O)O)N
The molecule is a alpha,omega-dicarboxylic acid that is azelaic acid substituted by amino groups at positions 2 and 6. It has a role as a plant metabolite. It is a non-proteinogenic alpha-amino acid, a 3-hydroxy carboxylic acid, a gamma-amino acid, a diamino acid and an alpha,omega-dicarboxylic acid.
SMILES: CC1=CC=C(C=C1)CC2=CC=C(C=C2)N=C=O
The molecule is an isocyanate that is diphenylmethane with a isocyanato substituent at the 4-position of one phenyl ring and a methyl group at the 4-position of the other.
SMILES: CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4C[C@H](CC5)CO)C)C)C)C)O
The molecule is a pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has a role as a metabolite and an antileishmanial agent. It is an enol, an enone, a pentacyclic triterpenoid, a member of quinomethanes and a primary alcohol.
SMILES: CN/C(=C\\[N+](=O)[O-])/NCCSCC1=CC=C(O1)CN(C)C
The molecule is a member of the class of furans used to treat peptic ulcer disease (PUD) and gastroesophageal reflux disease. It has a role as an anti-ulcer drug, a H2-receptor antagonist, an environmental contaminant, a xenobiotic and a drug allergen. It is a member of furans, a tertiary amino compound, a C-nitro compound and an organic sulfide.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O[C@@]4(C[C@H]([C@H]([C@H](O4)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)C(=O)O)O)O
The molecule is a tetrasaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
SMILES: C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCCC(=O)[O-])O)O
The molecule is a monocarboxylic acid anion that is the conjugate base of oscr#34, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#34.