jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC(C)[C@@H]1C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C
The molecule is a member of the class of morpholines that is morpholine-2,5-dione substituted by a benzyl, isopropyl and a methyl group at positions 3, 6 and 4 respectively. It is isolated from the culture broth of the fungus Beauveria bassiana and acts as a platelet aggregation inhibitor. It has a role as a metabolite, an antimicrobial agent and a platelet aggregation inhibitor. It is a member of morpholines and a diketone.
SMILES: CC(=O)NC1=CC(=C(C=C1)O)SCC(C(=O)[O-])[NH3+]
The molecule is an alpha-amino acid zwitterion that is S-(5-acetamido-2-hydroxyphenyl)cysteine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a tautomer of a S-(5-acetamido-2-hydroxyphenyl)cysteine.
SMILES: CC(=O)C12C3=C([C@@](C(=N3)CC4=C(C(=C(N4)CC5=C([C@](C(=N5)/C=C(\\N1)/[C@H]([C@]2(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-]
The molecule is octaanionic form of precorrin-4 arising from global deprotonation of the carboxy groups; major species at pH 7.3. It is a conjugate base of a precorrin-4.
SMILES: COC(=O)[C@H](CC1=CC=C(C=C1)OS(=O)(=O)[O-])N
The molecule is a phenyl sulfate oxoanion arising from arising from deprotonation of the sulfate OH group of L-tyrosine methyl ester 4-sulfate; major species at pH 7.3. It is a conjugate base of a L-tyrosine methyl ester 4-sulfate.
SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[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)C(=O)O)O)O)NC(=O)C)O)NC(=O)C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C
The molecule is a polyprenyl phospho oligosaccharide where beta-D-ManNAcA-(1->4)-D-GlcNAc comprises the oligosaccharide component and is linked via a diphosphate to a polyprenyl chain consisting of eleven prenyl units. It is a conjugate acid of a beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-1-diphospho-ditrans,polycis-undecaprenol(3-).
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC(=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 a polyunsaturated fatty acyl-CoA(4-) resulting from the deprotonation of the phosphate and diphosphate groups of (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA. It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA.
SMILES: CNC(=S)[S-]
The molecule is a dithiocarbamate anion resulting from the deprotonation of the thiol group of metam. It has a role as a profungicide, a proherbicide, a proinsecticide and a pronematicide. It is an organosulfur insecticide and a member of dithiocarbamate anions. It is a conjugate base of a metam.
SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C
The molecule is a ginsenoside found in Panax species that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions, in which the hydroxy groups at positions 3 and 20 have been converted to the corresponding beta-D-glucopyranosides, and in which a double bond has been introduced at the 24-25 position. It has a role as an apoptosis inducer, an antineoplastic agent and a plant metabolite. It is a ginsenoside, a tetracyclic triterpenoid, a 12beta-hydroxy steroid and a beta-D-glucoside. It derives from a hydride of a dammarane.
SMILES: CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl
The molecule is a member of the class of phenylureas that is urea in which one of the nitrogens is substituted by two methyl groups while the other is substituted by a 3-chloro-4-methylphenyl group. A herbicide that is non-toxic to honeybees but moderately toxic to mammals, birds, earthworms and most aquatic organisms. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is a member of monochlorobenzenes and a member of phenylureas.
SMILES: C([C@@H]1[C@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])[O-])O)O)OP(=O)([O-])[O-]
The molecule is pentaanion of 5-O-phosphono-alpha-D-ribofuranosyl diphosphate arising from deprotonation of the phosphate and diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 5-O-phosphono-alpha-D-ribofuranosyl diphosphate.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and 5Z,8Z,11Z,14Z-eicosatetraenoyl (arachidonoyl) respectively. It has a role as a mouse metabolite. It derives from a hexadecanoic acid and an arachidonic acid. It is a tautomer of a 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-icosatetraenoyl)-sn-glycero-3-phosphoethanolamine zwitterion.
SMILES: CC1=C2CC(=O)O[C@H]([C@@]2(CC[C@@H]1[C@@]3([C@H](C(O[C@H]3CC(=O)[O-])(C)C)CC(=O)[O-])CO)C)C4=COC=C4
The molecule is dianion of deoxylimonoic acid D-ring-lactone arising from deprotonation of both carboxy groups. It is a conjugate base of a deoxylimonoic acid D-ring-lactone.
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)CCCCCCCCCCCCCCC(=O)O)O
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with one of the two carboxy groups of hexadecanedioic acid. It derives from a hexadecanedioic acid. It is a conjugate acid of a hexadecanedioyl-CoA(5-).
SMILES: CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)O
The molecule is an N,N'-diacetylchitobiose having beta-configuration at the reducing end anomeric centre. It has a role as an epitope. It derives from a beta-D-glucosaminyl-(1->4)-beta-D-glucosamine.
SMILES: COC1=CC(=C(C=C1)C(=O)[O-])NC(=O)C2=CC=CC=C2
The molecule is a methoxybenzoate that it is obtained by removal of a proton from the carboxylic acid group of N-benzoyl-4-methoxyanthranilate. It is a methoxybenzoate and an amidobenzoate. It derives from an anthranilate. It is a conjugate base of a N-benzoyl-4-methoxyanthranilic acid.
SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CC(C)C)N)O
The molecule is a tripeptide composed of L-leucine, L-threonine and L-serine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-threonine and a L-serine.
SMILES: CC1=C2[C@@H]([C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C(=CC2=O)COC(=O)C(=O)O
The molecule is a sesquiterpene lactone obtained by formal condensation of one of the carboxy groups of oxalic acid with the 15-hydroxy group of 8-deoxylactucin. Found in chicory. It has a role as a plant metabolite. It is an azulenofuran, a cyclic terpene ketone, an enone, an oxo monocarboxylic acid and a sesquiterpene lactone. It derives from an oxalic acid.
SMILES: CC1C(C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C7=CN=CC=C7)C
The molecule is a sesquiterpene alkaloid that is isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is an acetate ester, a benzoate ester, a dihydroagarofuran sesquiterpenoid, a macrolide, a pyridine alkaloid and a sesquiterpene alkaloid. It derives from a nicotinic acid.
SMILES: C1=CC2=C(C=C1O)OC3=C2C=CC(=C3Cl)Cl
The molecule is a member of the class of dibenzofurans that is dibenzo[b,d]furan substituted by a hydroxy group at position 3 and chloro groups at positions 6 and 7 respectively. It is a member of dibenzofurans, an organochlorine compound and a member of phenols. It derives from a hydride of a dibenzofuran.
SMILES: CCCCCCCCCCNS(=O)(=O)[O-]
The molecule is an organic sulfamate oxoanion that is the conjugate base of decylsulfamic acid. It has been isolated from Daphnia pulex and has been shown to cause morphological changes in the green alga Scenedesmus gutwinskii. It has a role as a kairomone and a Daphnia pulex metabolite. It is a conjugate base of a decylsulfamic acid.
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)C4CCCCC4)O
The molecule is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of cyclohexane-1-carbonyl-CoA; major species at pH 7.3. It is a conjugate base of a cyclohexane-1-carbonyl-CoA.
SMILES: CCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 20 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(C[C@H]8O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
The molecule is a triterpenoid saponin that is composed of soyasapogenol B having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It has a role as a sialyltransferase inhibitor. It is a pentacyclic triterpenoid, a triterpenoid saponin, a trisaccharide derivative and a carbohydrate acid derivative. It derives from a soyasapogenol B. It is a conjugate acid of a soyasaponin I(1-).
SMILES: CCCC/C=[N+](/CCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)\\[O-]
The molecule is a N-oxide isolated from Streptoalloteichus sp.1454-19. It is a siderophore which exhibits immunosuppressive activity on a mixed lymphocyte culture reaction (MLCR). It has a role as a metabolite, an antimicrobial agent, an immunosuppressive agent and a siderophore. It is a hydroxamic acid, a N-oxide and a primary amino compound.
SMILES: CC1=CC(=O)C(C(=O)O1)C(=O)C
The molecule is a pyran-2,4-dione substituted at position 3 by an acetyl group and at position 6 by a methyl group. A fungicide and bactericide it is used primarily in processed fruit and vegetables. It has a role as a fungicide, an antibacterial agent and a plasticiser. It is a pyran-2,4-dione and a ketone.
SMILES: C1=CC=C(C(=C1)N)N
The molecule is a phenylenediamine in which the two amino groups are ortho to each other. It has a role as a hydrogen donor. It derives from a hydride of a benzene.
SMILES: CC1=NN=C(C(=O)N1)C2=CC=CC=C2
The molecule is a member of the class of 1,2,4-triazines that is metamitron in which the amino group has been replaced by a hydrogen atom. It is a metabolite of metamitron. It has a role as a marine xenobiotic metabolite. It derives from a metamitron.
SMILES: CCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC
The molecule is a 1,2-diacyl-sn-glycerol that has myristoyl and linoleoyl as 1- and 2-acyl groups respectively. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from a linoleic acid.
SMILES: COC1=CC(=C(C2=C1C(=C3C=COC3=N2)OC)OC)OC
The molecule is a quinoline alkaloid that is furo[2,3-b]quinoline bearing four methoxy substituents at positions 4, 5, 7 and 8. It has a role as a plant metabolite. It is a quinoline alkaloid, an aromatic ether and a furoquinoline.
SMILES: CCC(C)CCC(C)CC(C)C(C)C
The molecule is an alkane that is decane substituted by methyl groups at positions 2, 3, 5 and 8. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of a decane.
SMILES: C/C(=C\\C=C\\C(=C\\C(=O)O)\\C)/C=C/C1=C(C(CCC1(C)C)O)CO
The molecule is a retinoid that consists of all-trans-retinoic acid bearing two hydroxy substituents at positions 4 and 18. It is a retinoid, a dihydroxy monocarboxylic acid and a secondary allylic alcohol. It derives from an all-trans-retinoic acid. It is a conjugate acid of an all-trans-4,18-dihydroxyretinoate.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O
The molecule is an inositol C20 phosphodihydroceramide(1-) in which the N-acyl group is specified as tetracosanoyl; major species at pH 7.3. It is an inositol C20 phosphodihydroceramide(1-) and an Ins-1-P-Cer-A 44:0(1-).
SMILES: CSCCCCCCCCC(C(=O)O)N
The molecule is a sulfur-containing amino acid consisting of 2-aminodecanoic acid having a methylthio substituent at the 10-position. It is a sulfur-containing amino acid, a non-proteinogenic alpha-amino acid and a methyl sulfide. It is a tautomer of a hexahomomethionine zwitterion.
SMILES: C[C@@H](CCCC(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(C=CC(=O)C4(C)C)C)C)C
The molecule is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S)-lanosta-1,7-diene substituted by an oxo group at position 3. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is a tirucallane triterpenoid and a cyclic terpene ketone.
SMILES: CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[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)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)C
The molecule is a ginsenoside found in Panax ginseng and Panax japonicus var. major that is ginsenoside Rd in which the beta-D-glucopyranoside group at position 20 is replaced by a beta-D-glucopyranosyl-beta-D-glucopyranoside group. It has a role as a neuroprotective agent, an anti-obesity agent, an anti-inflammatory drug, an apoptosis inhibitor, a radical scavenger and a plant metabolite. It is a ginsenoside, a glycoside and a tetracyclic triterpenoid. It derives from a ginsenoside Rd.
SMILES: CC\\1=N[C@H](S/C1=C\\COP(=O)([O-])[O-])C(=O)[O-]
The molecule is the organophosphate oxoanion that is the 2R,5Z isomer of 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-); protonated to pH 7.3. It is a 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-) and an organophosphate oxoanion. It is a conjugate base of a 2-[(2R,5Z)-2-carboxy-4-methylthiazol-5(2H)-ylidene]ethyl phosphate.
SMILES: CSCCCCCC(=NO)S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
The molecule is an omega-(methylsulfany)alkyl desulfoglucosinolate in which the omega-(methylsulfany)alkyl group is specified as 5-(methylsulfanyl)pentyl. It has a role as an Arabidopsis thaliana metabolite.
SMILES: C[C@H](CCCCCCCCCCCCC/C=C/C(=O)O)O
The molecule is an (omega-1)-hydroxy fatty acid that is (2E)-octadec-2-enoic acid in which the 17-pro-R hydrogen is replaced by a hydroxy group. It is an (omega-1)-hydroxy fatty acid, a long-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy monounsaturated fatty acid. It derives from a trans-octadec-2-enoic acid.
SMILES: C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O)O)[NH3+]
The molecule is an organic cation obtained by protonation of the four free amino groups of neamine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neamine.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCCCC/C=C\\CCCCCCCC)O
The molecule is an N-icosenoylsphingosine in which the double bond is located at position 11 (the Z-geoisomer). It derives from an (11Z)-icos-11-enoic acid.
SMILES: C1=CC=C2C(=C1)C(=C[N]2)CC(C(=O)O)N
The molecule is an alpha-amino-acid radical derived from tryptophan. It derives from a tryptophan. It is a conjugate base of a tryptophanyl radical cation.
SMILES: C(C(CN=C(N)N)O)C(C(=O)O)N
The molecule is a hydroxyarginine in which the hydroxy group is located at position 4. It is a hydroxyarginine, a secondary alcohol, a non-proteinogenic alpha-amino acid and a member of guanidines.
SMILES: C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@@H](O3)CO)O)O)O)O
The molecule is a nucleotide-sugar oxoanion resulting from the removal of two protons from the diphosphate group of UDP-beta-L-arabinofuranose. It is a conjugate base of an UDP-beta-L-arabinofuranose.
SMILES: CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CC/C=C(\\C)/CO)/C)/C)/C)C
The molecule is a carotenol that is carotenol psi,psi-carotene substituted by a hydroxy group. It derives from a hydride of a lycopene.
SMILES: CC[C@H](C)/C=C/C1=CC2=C(C(=O)[C@@]3([C@H](C2=CO1)[C@@H](C(=O)O3)C(=O)[C@@H](C)[C@H](C)O)C)Cl
The molecule is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. It has been isolated from Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a beta-hydroxy ketone, a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound, an organochlorine compound and a secondary alcohol.
SMILES: C(CO)N(CCO)C(CO)(CO)CO
The molecule is a buffer substance useful for calibration of glass electrodes and for the preparation of the biochemical and biological buffer solutions; pKa = 6.46 at 25 ℃. It has a role as a buffer. It derives from a member of tris.
SMILES: CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC=O
The molecule is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and formyl respectively. It has a role as a mouse metabolite.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-]
The molecule is a polyunsaturated fatty acid anion that is the conjugate base of all-cis-docosa-7,10,13,16-tetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, a docosatetraenoate and a (7Z,10Z,13Z,16Z)-docosatetraenoyl derivative. It is a conjugate base of an all-cis-docosa-7,10,13,16-tetraenoic acid.
SMILES: C1=CN2C=NC3=C(C2=N1)NC=N3
The molecule is an imidazo[2,1-i]purine. It has a role as a mutagen. It derives from an adenine. It is a tautomer of a 3H-imidazo[2,1-i]purine.
SMILES: C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=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)COC(=O)C[C@](C)(CC(=O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C)C)(C)C(=O)O)O
The molecule is a pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has a role as an antineoplastic agent and a plant metabolite. It is a carboxylic ester, a hydroxy carboxylic acid, a pentacyclic triterpenoid, a tetrasaccharide derivative and a triterpenoid saponin. It derives from a 3-hydroxy-3-methylglutaric acid and a gypsogenic acid. It derives from a hydride of an oleanane.
SMILES: CC1=CC=C(C=C1)C(=O)NC[C@H](C(C)C)NC(=O)OCC(F)(F)F
The molecule is a carbamate ester that is the 2,2,2-trifluoroethyl ester of [(2S)-3-methyl-1-(4-methylbenzamido)butan-2-yl]carbamic acid. It is a novel systemic fungicide used for controlling rice blast. It has a role as an antifungal agrochemical. It is a member of benzamides, a carbamate ester, an organofluorine compound and a carbamate fungicide.
SMILES: C1=CC=C2C(=C1)C=CC(=[NH+]2)/C=C/C3=CC=CC=C3O
The molecule is an organic cation resulting from the protonation of the nitrogen of quininib. The major species below pH 4. It is a conjugate acid of a quininib.
SMILES: C1CN(C1)C2=NC(=NC3=C2N=CN3[C@@H]4C[C@@H](C=C4)CO)N
The molecule is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by an azetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It derives from an abacavir.
SMILES: CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C)F)C(=O)O
The molecule is a quinolone that is 4-oxo-1,4-dihydroquinoline which is substituted at positions 1, 3, 6 and 7 by ethyl, carboxy, fluorine, and 4-methylpiperazin-1-yl groups, respectively. It has a role as an antiinfective agent, a DNA synthesis inhibitor and an antibacterial drug. It is a quinolone, a N-arylpiperazine, a N-alkylpiperazine, a quinolone antibiotic, a fluoroquinolone antibiotic and a monocarboxylic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
The molecule is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 26 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: COC1=CC(=CC(=C1OC)OC)[C@H]2[C@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O
The molecule is an organic heterotetracyclic compound that has a furonaphthodioxole skeleton bearing 3,4,5-trimethoxyphenyl and hydroxy substituents. It has a role as an antineoplastic agent, a tyrosine kinase inhibitor, an insulin-like growth factor receptor 1 antagonist and a plant metabolite. It is a lignan, a furonaphthodioxole and an organic heterotetracyclic compound.
SMILES: CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(=O)N)CC4=CNC5=CC=CC=C54)CC6=CNC7=CC=CC=C76)CC8=CC=CC=C8
The molecule is a homodetic cyclic decapeptide consisting of D-Phe, L-Pro, L-Trp, D-Trp, L-Asn, L-Gln, L-Tyr, L-Val, L-Orn, and L-Leu residues coupled in sequence and cyclised head-to-tail. It has a role as an antibacterial agent, a metabolite and a bacterial metabolite. It is a homodetic cyclic peptide, a macrocycle and a peptide antibiotic.
SMILES: CC1=C(NC(=C1CCC(=O)O)CC2=C(C(=C(N2)/C=C\\3/C(=C(C(=O)N3)C)C=C)C)CCC(=O)O)/C=C/4\\C(=C(C(=O)N4)C=C)C
The molecule is a linear tetrapyrrole, product of heme degradation. An isomer of bilirubin. It has a role as a metabolite. It is a member of biladienes and a dicarboxylic acid.
SMILES: CCCCCCCC/C=C\\C/C=C\\CCCCCCC(=O)O
The molecule is an icosadienoic acid in which the two double bonds have Z-geochemistry and are located at positions 8 and 11. It is a conjugate acid of an (8Z,11Z)-icosadienoate(1-).
SMILES: CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl
The molecule is a monocarboxylic acid that is 2-phenoxypropanoic acid in which the hydrogen at the para position of the phenyl ring has been replaced by a [3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy group. It is a member of pyridines, an aromatic ether, a monocarboxylic acid, an organofluorine compound and an organochlorine compound.
SMILES: CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)OC(=O)C)C(=O)C(=C(O3)C4=CC=C(C=C4)OC(=O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
The molecule is a kaempferol O-glucoside that is the decaacetate ester derivative of paeonoside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, an acetate ester and a kaempferol O-glucoside. It derives from a kaempferol-3-O-beta-D-glucopyranosyl-7-O-beta-D-glucopyranoside.
SMILES: CCCCCCCC/C=C\\CCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O
The molecule is a 1-(Z)-alk-1-enyl-sn-glycero-3-phosphocholine in which the alkenyl group is (1Z,9Z)-octadecadienyl. It has a role as a mouse metabolite and a human metabolite.
SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
The molecule is a dinitrobenzene that is benzene disubstituted at positions 1 and 3 with nitro groups. It has a role as a neurotoxin.