jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C[C@@H]([C@@H]([C@@H]3O)O)O
The molecule is a carbotricyclic compound that is 1,2,3,4-tetrahydroanthracene-9,10-dione substituted by hydroxy groups at positions 1, 2, 3 and 8 and a methyl group at position 6. It is isolated from a pleosporalean ascomycete (MF7028), an endophytic fungus from Anthyllis vulneraria and exhibits modest antibacterial activity against a number of bacterial strains. Additionally it exhibits cytotoxicity against HeLa cells. It has a role as a metabolite, an antibacterial agent and an antineoplastic agent. It is a member of phenols, a carbotricyclic compound, a secondary alcohol and a member of p-quinones.
SMILES: CCN(CC)/C(=N/P(=O)(OCC)F)/C
The molecule is a carboxamidine that is N,N-diethylethanimidamide in which the hydrogen attached to the imino nitrogen has been replaced by a fluoro(ethoxy)phosphoryl group. A toxic nerve agent developed by the former Soviet Union. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a neurotoxin. It is a carboxamidine, a fluorine molecular entity and an organic phosphoramidate.
SMILES: C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
The molecule is a quercetin O-glycoside that is quercetin attached to a beta-L-fucopyranosyl moiety at position 3 via a glycosidic linkage. It has a role as a metabolite. It is a beta-L-fucoside, a monosaccharide derivative, a tetrahydroxyflavone and a quercetin O-glycoside. It derives from a beta-L-fucose.
SMILES: C([C@@H](C1=C(C(=O)C(=O)O1)[O-])O)O
The molecule is an organic anion and the conjugate base of L-dehydroascorbic acid, arising from deprotonation of the acidic C2-position. It is a conjugate base of a L-dehydroascorbic acid.
SMILES: C1CCC(CC1)C2=CC3=C(C=C2)N4CCNC5C4=C3CCC5.Cl
The molecule is a racemate composed of equimolar amounts of (R)- and (S)-tetrindole hydrochloride. It has a role as an antidepressant, an EC 1.4.3.4 (monoamine oxidase) inhibitor and a serotonergic agonist. It contains a (R)-tetrindole hydrochloride and a (S)-tetrindole hydrochloride.
SMILES: CC(=CCC1=C2C(=C(C3=C1OC4=CC(=C(C=C4C3=O)O)O)O)C=CC(O2)(C)C)C
The molecule is a member of the class of pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy groups at positions 5, 8 and 9, geminal methyl groups at position 2 and a prenyl group at position 12. Isolated from Garcinia lancilimba, it exhibits inhibitory effects on human cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol and a member of pyranoxanthones.
SMILES: C1=CC(=CC=C1C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
The molecule is a dipeptide composed of L-glutamic acid and L-tyrosine joined by a peptide linkage. It has a role as a human metabolite. It is a dipeptide, a secondary carboxamide, a dicarboxylic acid, a primary amino compound and a member of phenols. It derives from a L-glutamic acid and a L-tyrosine. It is a conjugate acid of a gamma-Glu-Tyr(1-).
SMILES: C1=CC(=C(C(=C1C(=O)O)C(=O)O)[O-])[O-]
The molecule is dicarboxylate anion of 3,4-dihydroxyphthalic acid; major species at pH 7.3. It derives from a phthalate(2-). It is a conjugate base of a 3,4-dihydroxyphthalic acid.
SMILES: CC(C)CCCCCCCCNS(=O)(=O)O
The molecule is a member of the class of sulfamic acids that is sulfamic acid in which one of the amino hydrogens has been replaced by a (9-methyldecyl) group. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate acid of a (9-methyldecyl)sulfamate.
SMILES: N#[O+]
The molecule is a monovalent inorganic cation resulting from the removal of the unpaired electron from nitric oxide. It is a nitrogen oxide and a monovalent inorganic cation.
SMILES: CC(CC(C(=O)O)N)C(F)(F)F
The molecule is a leucine derivative in which one of its methyl groups is replaced by trifluoromethyl. It is a leucine derivative, an organofluorine compound and a non-proteinogenic alpha-amino acid. It derives from a leucine.
SMILES: C([C@H](C=O)O)S(=O)(=O)O
The molecule is a 3-sulfolactaldehyde in which the stereocentre at position 3 has R-configuration. It is a conjugate acid of a L-3-sulfolactaldehyde(1-).
SMILES: CNC(=O)/C(=N/OC)/C1=CC=CC=C1OC2=CC=CC=C2
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of (2E)-(methoxyimino)(2-phenoxyphenyl)acetic acid with the amino group of methylamine. Used for the control of Pyricularia oryzae on rice crops. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, a monocarboxylic acid amide, an aromatic ether, an amide fungicide and a methoxyiminoacetamide strobilurin antifungal agent.
SMILES: C1C(NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@H](CO)O)O
The molecule is a tetrahydropterin that is monapterin tetrahydrogenated at positions 5, 6, 7 and 8. It has a role as a cofactor. It is a tetrahydropterin and a member of neopterins.
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](O[C@@H]([C@H]3O)C=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)CO)O)O
The molecule is a branched amino pentadecasaccharide comprising beta-D-galactosyl, beta-D-glucosyl and 2,5-anydro-D-mannose residues linked sequentially (1->4) and (1->6), to the galactosyl residue of which are linked (1->3) two units of beta-D-Gal-(1->4)-beta-D-Glc-(1->6)-[alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)]-beta-D-GlcNAc themselves linked (1->3). Obtained by depolymerisation of the group B Streptococcus (GBS) type III capsular polysaccharide during which process the 2,5-anhydro-D-mannose residue is formed from the original reducing-end N-acetyl-glucosaminyl residue (PMID:28439022).
SMILES: C/C=C(/C=O)\\C(CC=O)CC(=O)OCCC1=CC(=C(C=C1)O)O
The molecule is an enal, a member of catechols, a dialdehyde and a carboxylic ester. It has a role as a plant metabolite. It derives from a hydroxytyrosol.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H](OC([C@H]2O)O)CO)O)CO)O)O
The molecule is an amino disaccharide comprised of N-acetyl-beta-D-glucosamine linked (1->3) to D-mannose. It has a role as an epitope. It is an amino disaccharide and a glucosamine oligosaccharide.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as caproyl (hexanoyl) while the phosphatidyl acyl groups at position 1 and 2 are specified as palmitoyl (hexadecanoyl) and linoleoyl (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N-caproyl-1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O
The molecule is an N-acyl-beta-D-galactosylsphingosine having a sulfo group at the 3-position on the galactose ring and (15Z)-tetracos-15-enoyl as the N-acyl group. It has a role as an epitope. It is a galactosylceramide sulfate and a N-acyl-beta-D-galactosylsphingosine. It is a conjugate acid of a 1-(3-O-sulfo-beta-D-galactosyl)-N-[(15Z)-tetracos-15-enoyl]sphingosine(1-).
SMILES: CC1(C=CC2=CC3=C(C=C2O1)OC=C(C3=O)C4=CC(=C(C=C4)OC[C@H](C(C)(C)O)O)OC)C
The molecule is a methoxyisoflavone that is isoflavone substituted by a methoxy group at position 3', a 2R,3-dihydroxy-3-methylbutoxyl group at position 4' and a dimethylpyran ring fused across positions 6 and 7. Isolated from Antheroporum pierrei, it exhibits antineoplastic activity. It has a role as a metabolite, a plant metabolite and an antineoplastic agent.
SMILES: CCCCCCC(C)CCCCCCCCCCC(=O)[O-]
The molecule is a methyl-branched fatty acid anion that is the conjugate base of 12-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a methyl-branched fatty acid anion, a long-chain fatty acid anion and a fatty acid anion 19:0. It is a conjugate base of a 12-methyloctadecanoic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC(=O)[O-]
The molecule is a long-chain fatty acid anion that is the conjugate base of 5-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as an anti-inflammatory agent, a hypoglycemic agent and a human metabolite. It is a conjugate base of a 5-PAHSA.
SMILES: C[C@@]1(C(=O)[C@H](CO1)O)O
The molecule is a tetrahydrofuranone that is tetrahydrofuran-3-one substituted at positions 2 and 4 by hydroxy groups and at position 2 by a methyl group. It is a tetrahydrofuranone, a diol and a secondary alpha-hydroxy ketone.
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCC=C)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)OP(=O)(O)O)O)C(=O)O)O)O
The molecule is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage with an O-allyl group at the anomeric centre. It is an amino disaccharide and a glucosamine oligosaccharide.
SMILES: CC(=O)C1=C(C=C(C=C1O)O)O
The molecule is a benzenetriol that is acetophenone in which the hydrogens at positions 2, 4, and 6 on the phenyl group are replaced by hydroxy groups. It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry for the analysis of acidic glycans and glycopeptides. It has a role as a MALDI matrix material and a plant metabolite. It is a methyl ketone, a benzenetriol and an aromatic ketone.
SMILES: [C@@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
The molecule is a myo-inositol pentakisphosphate comprising 1D-myo-inositol having the five phosphate groups placed in the 1-' 2-' 4-, 5- and 6-positions. It derives from a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,2,4,5,6-pentakisphosphate(10-).
SMILES: C[C@@H]1CC([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1)OC(=O)C
The molecule is an organic heterohexacyclic compound that is soladulcidine carrying an acetoxy substituent at position 23 It has a role as a mouse metabolite and a rat metabolite. It is an azaspiro compound, an oxaspiro compound, a 3beta-hydroxy steroid, an acetate ester and an organic heterohexacyclic compound.
SMILES: [H+].C(C(C(=O)[O-])O)C(=O)C(=O)[O-]
The molecule is a dicarboxylic acid monoanion that is the conjugate base of 4-hydroxy-2-oxoglutaric acid resulting from partial deprotonation. It derives from a glutarate(1-). It is a conjugate base of a 4-hydroxy-2-oxoglutaric acid. It is a conjugate acid of a 4-hydroxy-2-oxoglutarate(2-).
SMILES: C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
The molecule is a pentahydroxyflavone that is 7-hydroxyflavonol bearing three additional hydroxy substituents at positions 2' 4' and 5. It has a role as an antioxidant, a metabolite, an antihypertensive agent, a hepatoprotective agent, a neuroprotective agent, an anti-inflammatory agent, an antineoplastic agent, an antibacterial agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and an angiogenesis modulating agent. It is a pentahydroxyflavone and a 7-hydroxyflavonol.
SMILES: COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)N)Cl)F
The molecule is an imidazole substituted at positions 1, 4 and 5 by 4-aminosulfonylphenyl, chloro and 3-fluoro-4-methyoxyphenyl groups respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in dogs. It has a role as a cyclooxygenase 2 inhibitor and a non-steroidal anti-inflammatory drug. It is a sulfonamide, a member of imidazoles, an organochlorine compound, an organofluorine compound and an aromatic ether.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC1=C(C(=CC(=C1)O)O)OC(=O)C
The molecule is an acetate ester obtained from the formal condensation of acetic acid with the hydroxy group at position 1 of 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol. Isolated from the dried fruits of Ardisia colorata, it exhibits scavenging activity towards DPPH radicals and cytotoxicity against murine breast cancer cell line, FM3A. It has a role as a metabolite, an antineoplastic agent and a radical scavenger. It is an acetate ester and a member of resorcinols. It derives from a 6-[(8Z,11Z)-heptadeca-8,11-dien-1-yl]benzene-1,2,4-triol.
SMILES: C1=C(C(=C(C(=C1Cl)Cl)CN)O)Cl
The molecule is a member of the class of trichlorophenols that is phenol substituted by chloro groups at positions 3, 4 and 6 and an aminomethyl group at position 2. It is a member of trichlorophenols and a primary amino compound. It derives from a benzylamine.
SMILES: C1C(=C(C(=O)C[C@]1(CO)O)[O-])O
The molecule is an organic anion obtained by deprotonation of one of the hydroxy groups of (S)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (S)-demethyl-4-deoxygadusol.
SMILES: C1=CC=C2C(=C1)C(=CN2)CCCC(=O)N[C@@H](CS)C(=O)[O-]
The molecule is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-[4-(indol-3-yl)butanoyl]-L-cysteine. The major species at pH 7.3. It is a conjugate base of a N-[4-(indol-3-yl)butanoyl]-L-cysteine.
SMILES: C1=CC=C(C=C1)CC2=CC(=O)C(=CN2C3=CC=CC=C3)C(=O)N
The molecule is a member of the class of 4-pyridones that is N-phenylpyridin-4-one which is substituted by a benzyl group at position 2 and an aminocarbonyl group at position 5. It has been isolated from Aspergillus niger ATCC 1015. It has a role as an Aspergillus metabolite. It is a monocarboxylic acid amide, a member of 4-pyridones and a biaryl.
SMILES: C1=C(C=C(C2=C1C(=O)C3=CC4=C(C(C(O4)O)CCO)C(=C3C2=O)O)O)O
The molecule is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 2-hydroxyethyl group. An intermediate in the biosynthesis of aflatoxin. It is an anthrafuran, a lactol and a versiconal.
SMILES: C(CCCCCCCCCCCCCCCCO)CCCCCCCCCCCCCCCC(=O)O
The molecule is an omega-hydroxy fatty acid that is tritriacontanoic acid (C33) acid) substituted by a hydroxy group at position 33.
SMILES: CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O
The molecule is alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->8)-Neup5Ac in which the sialyl residue at the reducing end has beta anomeric configuration. It has a role as an epitope.
SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OC(=O)CCC(=O)O
The molecule is a sterol ester that is the O-succinoyl derivative of etiocholanolone. It is a 17-oxo steroid, a sterol ester, a dicarboxylic acid monoester and a hemisuccinate.
SMILES: CC1=C(C=C(C=C1)C2=NN=C(O2)C)C3=CC=C(C=C3)C(=O)NC4=CC=CC(=C4)C#N
The molecule is a member of the class of biphenyls that is the amide obtained by formal condensation of the carboxy group of 2'-methyl-5'-(5-methyl-1,3,4-oxadiazol-2-yl)[1,1'-biphenyl]-4-carboxylic acid with the amino group of 3-cyanoaniline. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a member of biphenyls, a member of 1,3,4-oxadiazoles and a nitrile.
SMILES: C[C@@H]1CCC[C@@]2([C@]13C[C@@H](CC2)C(O3)(C)C)C
The molecule is a eudesmane sesquiterpenoid that is octahydro-2H-3,9a-methano-1-benzoxepine substituted by methyl groups at positions 2, 2, 5a and 9 (the 3R,5aS,9R,9aS stereoisomer). It has a role as a metabolite. It is an organic heterotricyclic compound, a bridged compound, a eudesmane sesquiterpenoid and a cyclic ether.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3SC5=CC=C(C=C5)Cl)N)O)OP(=O)(O1)O
The molecule is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic AMP in which the hydrogen at position 2 on the purine fragment is replaced by a 4-chlorophenylthio group. It has a role as a protein kinase agonist. It is a 3',5'-cyclic purine nucleotide, an adenyl ribonucleotide, an organochlorine compound and an aryl sulfide. It derives from a 3',5'-cyclic AMP.
SMILES: CCCCC/C=C\\C[C@H]1[C@@H](O1)C(/C=C\\C/C=C\\CCCC(=O)[O-])O
The molecule is a hepoxilin anion that is the conjugate base of hepoxilin B3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a hepoxilin B3.
SMILES: C1C[C@@H]2CN(C(=O)C3=CC=CC(=C23)C1)[C@@H]4CN5CCC4CC5
The molecule is an organic heterotricyclic compound that is an antiemetic used (as its hydrochloride salt) in combination with netupitant (under the trade name Akynzeo) to treat nausea and vomiting in patients undergoing cancer chemotherapy. It has a role as an antiemetic and a serotonergic antagonist. It is a delta-lactam, an organic heterotricyclic compound and an azabicycloalkane. It is a conjugate base of a palonosetron(1+).
SMILES: COC1=C(C=C2C(=C1O)C(=O)C(=CO2)C3=CC=C(C=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
The molecule is a glycosyloxyisoflavone that is tectorigenin substituted by a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a hydroxyisoflavone, a methoxyisoflavone, a monosaccharide derivative and a 7-hydroxyisoflavones 7-O-beta-D-glucoside. It derives from a tectorigenin.
SMILES: C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2
The molecule is an ortho- and peri-fused polycyclic arene consisting of four fused benzene rings, resulting in a flat aromatic system. It has a role as a fluorescent probe.
SMILES: COC1=C(C=C(C=C1)C2=C3C4=CC(=C(C=C4C=CN3C5=C2C6=CC(=C(C=C6OC5=O)OS(=O)(=O)[O-])OC)OC)OC)O
The molecule is an organosulfate oxoanion that is the conjugate base of lamellarin alpha 20-hydrogen sulfate. It is a conjugate base of a lamellarin alpha 20-hydrogen sulfate.
SMILES: CO[C@@H]1C[C@H]2[C@@]3(CCN2CC4=C(C(=C(C=C43)O)OC)OC)C=C1
The molecule is an isoquinoline alkaloid that is 3,4,4a,5,6,10b-hexahydro-5,10b-ethanophenanthridin-9-ol bearing three additional methoxy substituents at positions 3, 7 and 8. It has a role as a plant metabolite. It is an isoquinoline alkaloid, an organic heterotetracyclic compound, an aromatic ether and a member of phenols.
SMILES: COC1=CC(=C2C(=C1)OC3=C(C=C(C(=C3C2=O)O)C4=C5C(=C(C(=C4O)[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)C(=O)C7=CC(=C(C=C7O5)O)O)O)O
The molecule is a C-glycosyl compound that is the 2'-C-beta-D-glucopyranosyl derivative of 1,5,8-trihydroxy-3-methoxy-7-(1',3',6',7'-tetrahydroxy-9'-oxo-4'-xanthyl)xanthone; isolated from Swertia punicea. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a member of xanthones, a biaryl, a polyphenol, a C-glycosyl compound and an aromatic ether.
SMILES: C[C@]12[C@](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(C(=O)NC)N
The molecule is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of 3-amino-N,2-dimethyloxolane-3-carboxamide (the 2R,3R,5S product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a gamma-lactam, a hemiaminal, an indolocarbazole, an organic heterooctacyclic compound, a monocarboxylic acid amide, a primary amino compound and a bridged compound.
SMILES: [H+].[H+].CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC
The molecule is an organic cation obtained by protonation of the imidazole groups of daclatasvir. It is a conjugate acid of a daclatasvir.
SMILES: CCCCCCCCCCC[C@H](CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O
The molecule is lipid IVA glycosylated with a single 3-deoxy-D-manno-octulosonic acid (KDO) residue. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a (KDO)-lipid IVA(5-).
SMILES: C(CCC(=O)O)CC(=O)O
The molecule is an alpha,omega-dicarboxylic acid that is the 1,4-dicarboxy derivative of butane. It has a role as a food acidity regulator and a human xenobiotic metabolite. It is a conjugate acid of an adipate(1-).
SMILES: C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@]5(C(=C([C@@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl
The molecule is an organochlorine compound resulting from the epoxidation of the double bond of aldrin. It is the active metabolite of the proinsecticde aldrin. It has a role as a xenobiotic and a carcinogenic agent. It is an organochlorine insecticide, an organochlorine compound and an epoxide. It derives from an aldrin.
SMILES: C1CN2C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5[C@H]3C=C(C(=O)N5C6=CC=CC=C46)[C@H]7C[C@@]89[C@H]1N7CC2=CCO[C@H]3CC(=O)N([C@H]8[C@H]3[C@H]2C1)C1=CC=CC=C91
The molecule is a bisindole alkaloid with a strychnine substructure isolated from the roots of Strychnos icaja and has been shown to exhibit antiplasmodial activity. It has a role as a metabolite and an antiplasmodial drug. It is a bisindole alkaloid, a primary alcohol and a ring assembly.
SMILES: C([C@H](C([C@H](CO)O)O)O)O
The molecule is a pentitol (five-carbon sugar alcohol) having meso-configuration, being derived from xylose by reduction of the carbonyl group. It has a role as a sweetening agent, an allergen, a hapten, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite.
SMILES: CCCCCCCCCC(CCCCCCCC(=O)[O-])OC(=O)CCCCCCC/C=C\\CCCCCCCC
The molecule is a monocarboxylic acid anion that is the conjugate base of 9-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 9-[(9Z)-octadecenoyloxy]octadecanoic acid.
SMILES: C[C@H](/C=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)[C@H]4CC[C@@H]5[C@@]4(CC[C@H]6[C@H]5CCC7=CC(=O)CC[C@]67C)C
The molecule is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxochola-4,22-dien-24-oyl-CoA; major species at pH 7.3. It is a conjugate base of a 3-oxochola-4,22-dien-24-oyl-CoA.
SMILES: B1(OCCO1)OCCCN=C(N)N
The molecule is a member of the class of guanidines obtained by replacement of one of the amino hydrogens of guanidine itself by a (1,3,2-dioxaborolan-2-yl)oxypropyl group. It is a 1,3,2-dioxaborolane and a member of guanidines.
SMILES: C1=CC(=CC=C1OCC(=O)O)Cl
The molecule is a chlorophenoxyacetic acid that is phenoxyacetic acid carrying a chloro substituent at position 4. It has a role as a phenoxy herbicide. It is a chlorophenoxyacetic acid and a member of monochlorobenzenes. It is a conjugate acid of a (4-chlorophenoxy)acetate.
SMILES: C1=CC(=NC2=CC=C(C=C2)S(=O)(=O)O)C=CC1=C(C3=CC=C(C=C3)NC4=CC=C(C=C4)S(=O)(=O)O)C5=CC=C(C=C5)NC6=CC=C(C=C6)S(=O)(=O)O
The molecule is an arenesulfonic acid, the disodium salt of which is the histological dye 'methyl blue' (used for staining collagen in Masson's trichrome and Mallory's method for connective tissue). It is an arenesulfonic acid, an imine, an aromatic amine and a secondary amino compound. It is a conjugate acid of a methyl blue(2-).
SMILES: CC1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)OC(=O)C3=CC=CC=C3
The molecule is a methylindole that is 2-methyl-1H-indol-4-ol in which the hydrogen of the hydroxy group is replaced by a 2-(benzoyloxy)-3-(tert-butylamino)propyl group. It is a methylindole, a secondary amino compound, an aromatic ether and a benzoate ester.