introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is tetraanion of biotinyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a biotinyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-2-[[[[(3R)-4-[[3-[2-[5-[(3aR,4R,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylsulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] phosphate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCCC[C@H]1SC[C@H]2N=C([O-])N[C@H]21
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C@@H1][Branch1][C][O][C][Branch1][C][O-1][=N][C][C][C][Branch1][C][O-1][=N][C][C][S][C][=Branch1][C][=O][C][C][C][C][C@H1][S][C][C@H1][N][=C][Branch1][C][O-1][N][C@H1][Ring1][=Branch1][Ring1][=Branch2]
InChI: InChI=1S/C31H50N9O18P3S2/c1-31(2,25(44)28(45)34-8-7-19(41)33-9-10-62-20(42)6-4-3-5-18-21-16(12-63-18)38-30(46)39-21)13-55-61(52,53)58-60(50,51)54-11-17-24(57-59(47,48)49)23(43)29(56-17)40-15-37-22-26(32)35-14-36-27(22)40/h14-18,21,23-25,29,43-44H,3-13H2,1-2H3,(H,33,41)(H,34,45)(H,50,51)(H,52,53)(H2,32,35,36)(H2,38,39,46)(H2,47,48,49)/p-4/t16-,17-,18-,21-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 467.0
XLogP: -5.4
The molecule is a 3-hydroxy-D-aspartic acid in which the carbon bearing the hydroxy substituent has R configuration. It is a conjugate acid of a (3R)-3-hydroxy-D-aspartate(1-). It is an enantiomer of a (3S)-3-hydroxy-L-aspartic acid.
IUPAC name: (2R,3R)-2-amino-3-hydroxybutanedioic acid
SMILES: N[C@@H](C(=O)O)[C@@H](O)C(=O)O
SELFIES: [N][C@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2-/m1/s1
Topological polar surface area: 121.0
XLogP: -4.4
The molecule is a benzathine(2+) salt in which the counter anions are benzylpenicillin(1-). Drug-of-choice when prolonged low concentrations of benzylpenicillin are required and appropriate. It contains a benzylpenicillin(1-).
IUPAC name: benzyl-[2-(benzylazaniumyl)ethyl]azanium;(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILES: CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.c1ccc(CNCCNCc2ccccc2)cc1
SELFIES: [C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O].[C][C][Branch1][C][C][S][C@@H1][C@H1][Branch1][#C][N][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C@H1][Ring2][Ring1][Ring1][C][=Branch1][C][=O][O].[C][=C][C][=C][Branch1][#C][C][N][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/2C16H18N2O4S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1
Topological polar surface area: 263.0
The molecule is a UDP-amino sugar having N-acetyl-2-amino-2-deoxy-D-glucuronic acid as the sugar component. It derives from a D-glucuronic acid. It is a conjugate acid of an UDP-N-acetyl-2-amino-2-deoxy-D-glucuronate and an UDP-2-acetamido-2-deoxy-D-glucuronate(3-).
IUPAC name: (2S,3S,4R,5R)-5-acetamido-6-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](C(=O)O)[C@@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C][Branch2][Ring2][N][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][=N][N][C][=C][C][Branch1][C][O][=N][C][Ring1][#Branch1][=O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][Ring1][O]
InChI: InChI=1S/C17H25N3O18P2/c1-5(21)18-8-10(24)11(25)13(15(27)28)36-16(8)37-40(32,33)38-39(30,31)34-4-6-9(23)12(26)14(35-6)20-3-2-7(22)19-17(20)29/h2-3,6,8-14,16,23-26H,4H2,1H3,(H,18,21)(H,27,28)(H,30,31)(H,32,33)(H,19,22,29)/t6-,8-,9-,10-,11+,12-,13+,14-,16?/m1/s1
Topological polar surface area: 318.0
XLogP: -6.4
The molecule is a pyridazinone that is pyridazin-3(2H)-one substituted by an amino group at position 5, a chloro group at position 4 and a phenyl group at position 2. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is a pyridazinone, an organochlorine compound, a primary amino compound and a member of benzenes.
IUPAC name: 5-amino-4-chloro-2-phenylpyridazin-3-one
SMILES: Nc1cnn(-c2ccccc2)c(=O)c1Cl
SELFIES: [N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=Ring1][=N][Cl]
InChI: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
Topological polar surface area: 58.7
XLogP: 0.8
The molecule is a 1-acyl-sn-glycero-3-phosphoethanolamine in which the acyl group is specified as icosanoyl. It has a role as a mouse metabolite and a human xenobiotic metabolite. It is a lysophosphatidylethanolamine 20:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine. It derives from an icosanoic acid.
IUPAC name: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] icosanoate
SMILES: CCCCCCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)OCCN
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][N]
InChI: InChI=1S/C25H52NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(28)31-22-24(27)23-33-34(29,30)32-21-20-26/h24,27H,2-23,26H2,1H3,(H,29,30)/t24-/m1/s1
Topological polar surface area: 128.0
XLogP: 4.5
The molecule is a hydrate that is the monohydrate of the dihydrochloride salt of emetine. It has a role as an antimalarial, an antineoplastic agent, an antiprotozoal drug, an antiviral agent, an autophagy inhibitor, an emetic, a protein synthesis inhibitor and an anticoronaviral agent. It is a hydrate and a hydrochloride. It contains an emetine dihydrochloride.
IUPAC name: (2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine;hydrate;dihydrochloride
SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21.Cl.Cl.O
SELFIES: [C][C][C@H1][C][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C@@H1][Ring1][=C][C][C@@H1][Ring2][Ring1][C][C][C@H1][N][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][Ring1][=C].[Cl].[Cl].[O]
InChI: InChI=1S/C29H40N2O4.2ClH.H2O/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24;;;/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3;2*1H;1H2/t18-,21-,24+,25-;;;/m0.../s1
Topological polar surface area: 53.2
The molecule is a 10-membered lactone obtained from 10-methyl-9,10-dihydro-2H-oxecin-2-one by the epoxidation of the double bond at position 3-4 and cis-dihydroxylation of the double bond at position 7-8. Multiplolide A was first isolated from the fungus Xylaria multiplex BCC 1111. It shows antifungal activity against Candida albicans. It has a role as a metabolite and an antifungal agent. It is an epoxide, a lactone and a secondary alcohol.
IUPAC name: (1S,4R,6R,7S,8E,10S)-6,7-dihydroxy-4-methyl-3,11-dioxabicyclo[8.1.0]undec-8-en-2-one
SMILES: C[C@@H]1C[C@@H](O)[C@@H](O)/C=C/[C@@H]2O[C@@H]2C(=O)O1
SELFIES: [C][C@@H1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][/C][=C][/C@@H1][O][C@@H1][Ring1][Ring1][C][=Branch1][C][=O][O][Ring1][=C]
InChI: InChI=1S/C10H14O5/c1-5-4-7(12)6(11)2-3-8-9(15-8)10(13)14-5/h2-3,5-9,11-12H,4H2,1H3/b3-2+/t5-,6+,7-,8+,9+/m1/s1
Topological polar surface area: 79.3
XLogP: -0.4
The molecule is a pyrrolidinone, an organosulfonate oxoanion and an organic heterotricyclic compound. It has a role as a fluorochrome.
IUPAC name: [9-[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]-8,8-dimethyl-2-oxo-4-(trifluoromethyl)pyrano[3,2-g]quinolin-6-yl]methanesulfonate
SMILES: CC1(C)C=C(CS(=O)(=O)[O-])c2cc3c(C(F)(F)F)cc(=O)oc3cc2N1CCCCCC(=O)ON1C(=O)CCC1=O
SELFIES: [C][C][Branch1][C][C][C][=C][Branch1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][C][=O][O][C][=Ring1][O][C][=C][Ring1][#C][N][Ring2][Ring1][=Branch2][C][C][C][C][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C26H27F3N2O9S/c1-25(2)13-15(14-41(36,37)38)16-10-17-18(26(27,28)29)11-24(35)39-20(17)12-19(16)30(25)9-5-3-4-6-23(34)40-31-21(32)7-8-22(31)33/h10-13H,3-9,14H2,1-2H3,(H,36,37,38)/p-1
Topological polar surface area: 159.0
XLogP: 1.6
The molecule is a sulfonium compound that is S-adenosyl-L-methionine in which one of the methyl hydrogens has been replaced by a carboxy group. It has a role as an Escherichia coli metabolite. It is a sulfonium compound and an organic cation. It derives from a S-adenosyl-L-methionine. It is a conjugate acid of a S-adenosyl-S-carboxymethyl-L-homocysteine dizwitterion.
IUPAC name: [(3S)-3-amino-3-carboxypropyl]-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-(carboxymethyl)sulfanium
SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[S+](CC[C@H](N)C(=O)O)CC(=O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][=Branch1][C][S+1][Branch1][N][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C16H22N6O7S/c17-7(16(27)28)1-2-30(4-9(23)24)3-8-11(25)12(26)15(29-8)22-6-21-10-13(18)19-5-20-14(10)22/h5-8,11-12,15,25-26H,1-4,17H2,(H3-,18,19,20,23,24,27,28)/p+1/t7-,8+,11+,12+,15+,30?/m0/s1
Topological polar surface area: 221.0
XLogP: -3.9
The molecule is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of N-acetyl-alpha-D-galactosamine 1-phosphate; major species at pH 7.3. It is an organophosphate oxoanion and a monosaccharide 1-phosphate(2-). It is a conjugate base of a N-acetyl-alpha-D-galactosamine 1-phosphate.
IUPAC name: [(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
SMILES: CC([O-])=N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO)[C@H](O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=C][O]
InChI: InChI=1S/C8H16NO9P/c1-3(11)9-5-7(13)6(12)4(2-10)17-8(5)18-19(14,15)16/h4-8,10,12-13H,2H2,1H3,(H,9,11)(H2,14,15,16)/p-2/t4-,5-,6+,7-,8-/m1/s1
Topological polar surface area: 171.0
XLogP: -3.8
The molecule is the carboxamide resulting from the formal condensation of the aryl amino group of methyl 4-anilino-3-methyl-1-(2-phenylethyl)piperidine-4-carboxylate with propanoic acid. It has a role as a mu-opioid receptor agonist and an opioid analgesic. It is a member of piperidines, a methyl ester, a tertiary amino compound and a tertiary carboxamide.
IUPAC name: methyl 3-methyl-1-(2-phenylethyl)-4-(N-propanoylanilino)piperidine-4-carboxylate
SMILES: CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCc2ccccc2)CC1C
SELFIES: [C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C][C]
InChI: InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3
Topological polar surface area: 49.8
XLogP: 4.2
The molecule is a pyrimidotriazine that is 1,6-dimethyl-1,5,6,7-tetrahydropyrimido[5,4-e][1,2,4]triazine with oxo groups at positions 5 and 7. It has a role as an antineoplastic agent, a toxin, a Wnt signalling inhibitor, an apoptosis inducer, a bacterial metabolite, an antibacterial agent and a virulence factor. It is a pyrimidotriazine and a carbonyl compound. It derives from a reumycin.
IUPAC name: 1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILES: Cn1ncnc2c(=O)n(C)c(=O)nc1-2
SELFIES: [C][N][N][=C][N][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring1][=N][Ring1][=Branch2]
InChI: InChI=1S/C7H7N5O2/c1-11-6(13)4-5(10-7(11)14)12(2)9-3-8-4/h3H,1-2H3
Topological polar surface area: 77.7
XLogP: -0.7
The molecule is a molybdopterin dinucleotide, a thiol and a member of molybdopterins. It is a conjugate acid of a molybdopterin cytosine dinucleotide(3-).
IUPAC name: [[(5aR,8R,9aR)-2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILES: N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H]4Nc5[nH]c(=N)nc(O)c5N[C@H]4C(S)=C3S)[C@@H](O)[C@H]2O)c(O)n1
SELFIES: [N][=C][C][=C][N][Branch2][Branch1][P][C@@H1][O][C@H1][Branch2][Branch1][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@H1][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][=Ring1][Branch2][N][C@H1][Ring1][N][C][Branch1][C][S][=C][Ring1][P][S][C@@H1][Branch1][C][O][C@H1][Ring2][Ring2][Ring1][O][C][Branch1][C][O][=N][Ring2][Ring2][O]
InChI: InChI=1S/C19H26N8O13P2S2/c20-7-1-2-27(19(31)22-7)17-11(29)10(28)5(39-17)3-36-41(32,33)40-42(34,35)37-4-6-12(43)13(44)8-16(38-6)24-14-9(23-8)15(30)26-18(21)25-14/h1-2,5-6,8,10-11,16-17,23,28-29,43-44H,3-4H2,(H,32,33)(H,34,35)(H2,20,22,31)(H4,21,24,25,26,30)/t5-,6-,8+,10-,11-,16-,17-/m1/s1
Topological polar surface area: 313.0
XLogP: -6.1
The molecule is an organic heteropentacyclic compound and an organic heterotetracyclic compound that is vinorelbine in which the tetrahydropyridine moiety of the heterotetracyclic part of the molecule has been redced to the corresponding piperidine, and in which the ethyl group attached to this ring has been replaced by a 1,1-difluoroethyl group. It has a role as an antineoplastic agent. It is an organic heteropentacyclic compound, an organic heterotetracyclic compound, a semisynthetic derivative, a methyl ester, an acetate ester and a vinca alkaloid. It derives from a vinorelbine.
IUPAC name: methyl (1R,9R,10S,11R,12R,19R)-11-acetyloxy-4-[(12S,14S,16R)-16-(1,1-difluoroethyl)-12-methoxycarbonyl-1,10-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraen-12-yl]-12-ethyl-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
SMILES: CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[C@@H](C(C)(F)F)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32
SELFIES: [C][C][C@][C][=C][C][N][C][C][C@@][Branch2][#Branch1][S][C][=C][C][Branch2][Branch1][C][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][C@@H1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][F][F][C][N][Branch2][Ring1][C][C][C][=C][Ring2][Ring1][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring2][C][N][Branch1][C][C][C@H1][Ring2][Ring2][=Branch1][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@@H1][Ring2][Branch1][Ring2][O][C][Branch1][C][C][=O][C@@H1][Ring2][Branch1][Branch1][Ring2][Branch1][=Branch2]
InChI: InChI=1S/C45H54F2N4O8/c1-8-42-14-11-16-51-17-15-43(36(42)51)30-19-31(34(56-5)20-33(30)49(4)37(43)45(55,40(54)58-7)38(42)59-25(2)52)44(39(53)57-6)21-26-18-27(41(3,46)47)23-50(22-26)24-29-28-12-9-10-13-32(28)48-35(29)44/h9-14,19-20,26-27,36-38,48,55H,8,15-18,21-24H2,1-7H3/t26-,27+,36-,37+,38+,42+,43+,44-,45-/m0/s1
Topological polar surface area: 134.0
XLogP: 4.4
The molecule is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-hydroxybutyric acid. It derives from a 4-hydroxybutyric acid. It is a conjugate acid of a 4-hydroxybutyryl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-hydroxybutanethioate
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCO
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][C][O]
InChI: InChI=1S/C25H42N7O18P3S/c1-25(2,20(37)23(38)28-6-5-15(34)27-7-9-54-16(35)4-3-8-33)11-47-53(44,45)50-52(42,43)46-10-14-19(49-51(39,40)41)18(36)24(48-14)32-13-31-17-21(26)29-12-30-22(17)32/h12-14,18-20,24,33,36-37H,3-11H2,1-2H3,(H,27,34)(H,28,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t14-,18-,19-,20+,24-/m1/s1
Topological polar surface area: 409.0
XLogP: -6.0
The molecule is a member of the class of dihydroflavonols that is (+)-dihydrokaempferol substituted by a prenyl group at position 8 and a beta-D-glucopyranosyl group at position 7 via a glycosidic linkage. Isolated from Phellodendron amurense and Commiphora africana, it exhibits inhibition of intestinal P-glycoprotein. It has a role as a metabolite. It is a member of dihydroflavonols, a flavanone glycoside, a trihydroxyflavanone, a monosaccharide derivative, a beta-D-glucoside and a member of 4'-hydroxyflavanones. It derives from a (+)-dihydrokaempferol.
IUPAC name: (2R,3R)-3,5-dihydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
SMILES: CC(C)=CCc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(O)c2c1O[C@H](c1ccc(O)cc1)[C@@H](O)C2=O
SELFIES: [C][C][Branch1][C][C][=C][C][C][=C][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][Ring1][O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][O][C][Ring1][=C][=O]
InChI: InChI=1S/C26H30O11/c1-11(2)3-8-14-16(35-26-23(34)21(32)19(30)17(10-27)36-26)9-15(29)18-20(31)22(33)24(37-25(14)18)12-4-6-13(28)7-5-12/h3-7,9,17,19,21-24,26-30,32-34H,8,10H2,1-2H3/t17-,19-,21+,22+,23-,24-,26-/m1/s1
Topological polar surface area: 186.0
XLogP: 2.0
The molecule is a chiral mycolic acid analogue comprising 3-hydroxypropanoic acid having a tetracosanyl group at position 2 and a further long-chain alkyl group containing cyclopropyl and hydroxy functions attached at position 3.
IUPAC name: (2R)-2-[(1R)-1-hydroxy-16-[(1R,2S)-2-[(19S,20S)-19-hydroxy-20-methyloctatriacontyl]cyclopropyl]hexadecyl]hexacosanoic acid
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)O)[C@H](O)CCCCCCCCCCCCCCC[C@@H]1C[C@@H]1CCCCCCCCCCCCCCCCCC[C@H](O)[C@@H](C)CCCCCCCCCCCCCCCCCC
SELFIES: [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@@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@@H1][C][C@@H1][Ring1][Ring1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C84H166O4/c1-4-6-8-10-12-14-16-18-20-22-23-24-25-26-27-32-38-44-50-56-62-68-74-81(84(87)88)83(86)76-70-64-58-52-46-40-34-37-43-49-55-61-67-73-80-77-79(80)72-66-60-54-48-42-36-31-28-29-33-39-45-51-57-63-69-75-82(85)78(3)71-65-59-53-47-41-35-30-21-19-17-15-13-11-9-7-5-2/h78-83,85-86H,4-77H2,1-3H3,(H,87,88)/t78-,79-,80+,81+,82-,83+/m0/s1
Topological polar surface area: 77.8
XLogP: 39.6
The molecule is a triterpene glycoside and hemiacetal isolated from a fermentation of Hormonema sp. and which specifically inhibits glucan synthesis in fungal cells. It has a role as an antifungal agent. It is a triterpenoid saponin, a monosaccharide derivative and a lactol.
IUPAC name: (1R,5S,6R,7R,10R,11R,14S,15S,20R,21R)-20-acetyloxy-18-hydroxy-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-21-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
SMILES: CC(=O)O[C@@H]1C[C@]23C4=CC[C@@]5(C)[C@H](C(=O)O)[C@@](C)([C@H](C)C(C)C)CC[C@]5(C)[C@H]4CC[C@H]2[C@@](C)(COC3O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@][C][=C][C][C@@][Branch1][C][C][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@][Branch1][C][C][Branch1][#Branch2][C@H1][Branch1][C][C][C][Branch1][C][C][C][C][C][C@][Ring1][S][Branch1][C][C][C@H1][Ring2][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][=Branch2][C@@][Branch1][C][C][Branch1][Branch2][C][O][C][Ring2][Ring1][=C][O][C@H1][Ring2][Ring2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O]
InChI: InChI=1S/C38H60O12/c1-18(2)19(3)34(5)13-14-36(7)21-9-10-25-35(6)17-47-33(46)38(25,22(21)11-12-37(36,8)29(34)31(44)45)15-23(48-20(4)40)30(35)50-32-28(43)27(42)26(41)24(16-39)49-32/h11,18-19,21,23-30,32-33,39,41-43,46H,9-10,12-17H2,1-8H3,(H,44,45)/t19-,21+,23-,24-,25+,26-,27+,28-,29-,30+,32+,33?,34-,35-,36-,37+,38+/m1/s1
Topological polar surface area: 192.0
XLogP: 4.0
The molecule is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butenolide, a cyclic ether, an organic heterohexacyclic compound and a steroid lactone.
IUPAC name: [(3R,5S,9R,10S,12R,14R,15S,18R,19R,20S,22S,23R)-10,22-dihydroxy-9-methoxy-14,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacos-1-en-20-yl] acetate
SMILES: CO[C@@H]1CCO[C@H]2O[C@@H]3C=C4CC[C@@H]5[C@H](CC[C@]6(C)[C@@H](C7=CC(=O)OC7)[C@@H](OC(C)=O)C[C@]56O)[C@@]4(C)C[C@H]3O[C@]21O
SELFIES: [C][O][C@@H1][C][C][O][C@H1][O][C@@H1][C][=C][C][C][C@@H1][C@H1][Branch2][Ring2][Branch1][C][C][C@][Branch1][C][C][C@@H1][Branch1][O][C][=C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@][Ring2][Ring1][Ring2][Ring1][S][O][C@@][Ring2][Ring1][=Branch2][Branch1][C][C][C][C@H1][Ring2][Ring1][=C][O][C@][Ring2][Ring2][C][Ring2][Ring2][=Branch1][O]
InChI: InChI=1S/C31H42O10/c1-16(32)39-23-14-30(34)20-6-5-18-12-21-22(41-31(35)24(36-4)8-10-37-27(31)40-21)13-28(18,2)19(20)7-9-29(30,3)26(23)17-11-25(33)38-15-17/h11-12,19-24,26-27,34-35H,5-10,13-15H2,1-4H3/t19-,20+,21+,22+,23-,24+,26-,27-,28-,29+,30-,31-/m0/s1
Topological polar surface area: 130.0
XLogP: 1.2
The molecule is a benzothiadiazole that is acibenzolar-S-methyl in which the thioester group has been hydrolysed to the corresponding carboxylic acid group. The active herbicide of the proherbicide acibenzolar-S-methyl. It has a role as an antifungal agrochemical, a plant activator and a fungicide. It is a benzothiadiazole and an aromatic carboxylic acid.
IUPAC name: 1,2,3-benzothiadiazole-7-carboxylic acid
SMILES: O=C(O)c1cccc2nnsc12
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][N][=N][S][C][Ring1][=Branch2][=Ring1][Branch1]
InChI: InChI=1S/C7H4N2O2S/c10-7(11)4-2-1-3-5-6(4)12-9-8-5/h1-3H,(H,10,11)
Topological polar surface area: 91.3
XLogP: 1.4