introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is trianion of (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid arising from deprotonation of both the carboxyl and phosphate functions. It is an organophosphate oxoanion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a (R)-3-hydroxy-2-oxo-4-phosphonooxybutanoic acid.
IUPAC name: (3R)-3-hydroxy-2-oxo-4-phosphonatooxybutanoate
SMILES: O=C([O-])C(=O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m1/s1
Topological polar surface area: 150.0
XLogP: -2.2
The molecule is a 1-acylglycerone 3-phosphate in which the acyl group is specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1-linoleoylglycerone 3-phosphate(2-).
IUPAC name: (2-oxo-3-phosphonooxypropyl) (9Z,12Z)-octadeca-9,12-dienoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(=O)COP(=O)(O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C21H37O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(23)27-18-20(22)19-28-29(24,25)26/h6-7,9-10H,2-5,8,11-19H2,1H3,(H2,24,25,26)/b7-6-,10-9-
Topological polar surface area: 110.0
XLogP: 4.9
The molecule is an anthocyanidin 3-O-beta-D-sambubioside having delphinidin as the anthocyanidin component. It has a role as a metabolite and an apoptosis inducer. It derives from a delphinidin.
IUPAC name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch1][O][C][=C][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][O+1][=C][Ring1][N][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C@H1][Branch1][P][O][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O]
InChI: InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1
Topological polar surface area: 260.0
The molecule is a tetracyclic diterpenoid isolated from Dracocephalum komarovii and has been shown to exhibit trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a tetracyclic diterpenoid, a bridged compound, a lactol and a member of p-quinones.
IUPAC name: (1S,9S,11S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione
SMILES: COC1=C(C(C)C)C(=O)C2=C(C[C@@]34CCCC(C)(C)[C@@H]3C[C@]2(O)O4)C1=O
SELFIES: [C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch2][C][C@@][C][C][C][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][Branch2][C][C@][Ring1][=N][Branch1][C][O][O][Ring1][N][C][Ring2][Ring1][#Branch1][=O]
InChI: InChI=1S/C21H28O5/c1-11(2)14-17(23)15-12(16(22)18(14)25-5)9-20-8-6-7-19(3,4)13(20)10-21(15,24)26-20/h11,13,24H,6-10H2,1-5H3/t13-,20-,21-/m0/s1
Topological polar surface area: 72.8
XLogP: 2.8
The molecule is a 1-phosphatidyl-1D-myo-inositol in which the phosphatidyl acyl groups at positions 1 and 2 are specified as (8Z,11Z,14Z,17Z)-icosatetraenoyl and (11Z)-icosenoyl respectively. It has a role as a human metabolite. It derives from an (11Z)-icos-11-enoic acid and an all-cis-8,11,14,17-icosatetraenoic acid.
IUPAC name: [(2R)-1-[hydroxy-[(2R,3S,5R,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxy-3-[(8Z,11Z,14Z,17Z)-icosa-8,11,14,17-tetraenoyl]oxypropan-2-yl] (Z)-icos-11-enoate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]1O)OC(=O)CCCCCCCCC/C=C\CCCCCCCC
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][Branch2][Ring1][S][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C49H85O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(50)59-39-41(40-60-63(57,58)62-49-47(55)45(53)44(52)46(54)48(49)56)61-43(51)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,23,25,41,44-49,52-56H,3-4,6,8-10,12,14-16,21-22,24,26-40H2,1-2H3,(H,57,58)/b7-5-,13-11-,19-17-,20-18-,25-23-/t41-,44?,45-,46+,47-,48-,49?/m1/s1
Topological polar surface area: 210.0
XLogP: 10.6
The molecule is an ethoxybenzoic acid carrying an ethoxy substituent at position 3. It derives from a benzoic acid. It is a conjugate acid of a 3-ethoxybenzoate.
IUPAC name: 3-ethoxybenzoic acid
SMILES: CCOc1cccc(C(=O)O)c1
SELFIES: [C][C][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
Topological polar surface area: 46.5
XLogP: 2.4
The molecule is a member of the class of acetamides obtained by formal condensation of acetic acid with the amino group of (S)-(1-aminoethyl)phosphonic acid. It is a member of acetamides and a member of phosphonic acids. It derives from a (S)-(1-aminoethyl)phosphonic acid. It is a conjugate acid of a [(S)-1-acetamidoethyl]phosphonate(1-).
IUPAC name: [(1S)-1-acetamidoethyl]phosphonic acid
SMILES: CC(O)=N[C@H](C)P(=O)(O)O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C4H10NO4P/c1-3(6)5-4(2)10(7,8)9/h4H,1-2H3,(H,5,6)(H2,7,8,9)/t4-/m0/s1
Topological polar surface area: 86.6
XLogP: -1.8
The molecule is the (R)-enantiomer of 3-aminoisobutyric acid. It is a conjugate acid of a (R)-3-aminoisobutyrate. It is an enantiomer of a (S)-3-aminoisobutyric acid. It is a tautomer of a (R)-3-aminoisobutyric acid zwitterion.
IUPAC name: (2R)-3-amino-2-methylpropanoic acid
SMILES: C[C@H](CN)C(=O)O
SELFIES: [C][C@H1][Branch1][Ring1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H9NO2/c1-3(2-5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m1/s1
Topological polar surface area: 63.3
XLogP: -2.9
The molecule is a 7-(methylsulfanyl)heptanal oxime in which the oxime moiety has E configuration. It is an omega-(methylsulfanyl)-(E)-alkanal oxime and a 7-(methylsulfanyl)heptanal oxime.
IUPAC name: (NE)-N-(7-methylsulfanylheptylidene)hydroxylamine
SMILES: CSCCCCCC/C=N/O
SELFIES: [C][S][C][C][C][C][C][C][/C][=N][/O]
InChI: InChI=1S/C8H17NOS/c1-11-8-6-4-2-3-5-7-9-10/h7,10H,2-6,8H2,1H3/b9-7+
Topological polar surface area: 57.9
XLogP: 2.2
The molecule is an organic heteropentacyclic compound that is a mycotoxic indole alkaloid produced by several fungi via a tryptophan-proline diketopiperazine intermediate. It has a role as a mycotoxin. It is an organic heteropentacyclic compound and an indole alkaloid.
IUPAC name: (1R,2S,12S,15S)-1,2-dihydroxy-7-methoxy-10-(3-methylbut-2-enyl)-12-(2-methylprop-1-enyl)-10,13,19-triazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-3(11),4(9),5,7-tetraene-14,20-dione
SMILES: COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O
SELFIES: [C][O][C][=C][C][=C][C][=C][Branch1][P][N][Branch1][Branch2][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch2][=C][Ring1][=C][C@H1][Branch1][#Branch1][C][=C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C@][Ring1][O][Branch1][C][O][C@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C27H33N3O5/c1-15(2)10-12-28-20-14-17(35-5)8-9-18(20)22-23(28)21(13-16(3)4)30-25(32)19-7-6-11-29(19)26(33)27(30,34)24(22)31/h8-10,13-14,19,21,24,31,34H,6-7,11-12H2,1-5H3/t19-,21-,24-,27+/m0/s1
Topological polar surface area: 95.2
XLogP: 2.7
The molecule is a divalent inorganic anion obtained by removal of both protons from phosphonic acid It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a phosphonate(1-).
SMILES: O=P(=O)[O-]
SELFIES: [O][=P][=Branch1][C][=O][O-1]
InChI: InChI=1S/HO3P/c1-4(2)3/h(H,1,2,3)/p-1
Topological polar surface area: 57.2
XLogP: -1.8
The molecule is the (Z)-isomer of 2-methylbut-2-enoic acid. It is found in plant species of the family Apiaceae. It has a role as a plant metabolite. It derives from an isocrotonic acid.
IUPAC name: (Z)-2-methylbut-2-enoic acid
SMILES: C/C=C(/C)C(=O)O
SELFIES: [C][/C][=C][Branch1][C][/C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
Topological polar surface area: 37.3
XLogP: 1.0
The molecule is a trihydroxy-5beta-cholanic acid in which the three hydroxy groups are located at positions 3alpha, 7alpha and 12alpha together with a methyl substituent, with S-configuration, at position 23. It derives from a cholic acid.
IUPAC name: (2S,4R)-2-methyl-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](C[C@H](C)C(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
SELFIES: [C][C@H1][Branch1][O][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C@H1][Branch1][C][O][C][C@@H1][C][C@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][=N][C][C@H1][Branch1][C][O][C@][Ring2][Ring1][Branch1][Ring2][Ring1][C][C]
InChI: InChI=1S/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1
Topological polar surface area: 98.0
XLogP: 4.1
The molecule is a long-chain unsaturated fatty acid anion that is the conjugate base of hexadec-9-enoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion, an unsaturated fatty acid anion and a hexadecenoate. It is a conjugate base of a hexadec-9-enoic acid.
IUPAC name: (E)-hexadec-9-enoate
SMILES: CCCCCC/C=C/CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][C][/C][=C][/C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/p-1/b8-7+
Topological polar surface area: 40.1
XLogP: 6.8
The molecule is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-nonenoyl-CoA; major species at pH 7.3. It is a conjugate base of a trans-2-nonenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(E)-non-2-enoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCC/C=C/C(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(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-]
SELFIES: [C][C][C][C][C][C][/C][=C][/C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O-1][C][C][N][=C][Branch1][C][O-1][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][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][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-1]
InChI: InChI=1S/C30H50N7O17P3S/c1-4-5-6-7-8-9-10-21(39)58-14-13-32-20(38)11-12-33-28(42)25(41)30(2,3)16-51-57(48,49)54-56(46,47)50-15-19-24(53-55(43,44)45)23(40)29(52-19)37-18-36-22-26(31)34-17-35-27(22)37/h9-10,17-19,23-25,29,40-41H,4-8,11-16H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/p-4/b10-9+/t19-,23-,24-,25+,29-/m1/s1
Topological polar surface area: 400.0
XLogP: -2.5
The molecule is a germacranolide isolated from Elephantopus mollis and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a cyclic ether, an enoate ester and a germacranolide. It derives from a tiglic acid.
IUPAC name: [(1S,2S,6R,7S,9E,11S)-11-methoxy-9,13-dimethyl-5-methylidene-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] (E)-2-methylbut-2-enoate
SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C/C)C/C(C)=C/[C@@]1(OC)C=C(C)[C@@H]2O1
SELFIES: [C][=C][C][=Branch1][C][=O][O][C@H1][C@H1][Ring1][=Branch1][C@@H1][Branch1][N][O][C][=Branch1][C][=O][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C@@][Branch1][Ring1][O][C][C][=C][Branch1][C][C][C@@H1][Ring2][Ring1][Branch1][O][Ring1][Branch2]
InChI: InChI=1S/C21H26O6/c1-7-12(3)19(22)25-15-8-11(2)9-21(24-6)10-13(4)17(27-21)18-16(15)14(5)20(23)26-18/h7,9-10,15-18H,5,8H2,1-4,6H3/b11-9+,12-7+/t15-,16+,17-,18-,21-/m0/s1
Topological polar surface area: 71.1
XLogP: 2.4
The molecule is a member of indoles, a member of guanidines and an imidazopyrazine. It has a role as a luciferin. It is a conjugate base of a Cypridina luciferin(1+). It derives from a hydride of an imidazo[1,2-a]pyrazine.
IUPAC name: 2-[3-[2-[(2S)-butan-2-yl]-3-hydroxy-6-(1H-indol-3-yl)imidazo[1,2-a]pyrazin-8-yl]propyl]guanidine
SMILES: CC[C@H](C)c1nc2c(CCCNC(=N)N)nc(-c3c[nH]c4ccccc34)cn2c1O
SELFIES: [C][C][C@H1][Branch1][C][C][C][N][=C][C][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][=N][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][N][Ring2][Ring1][=Branch1][C][=Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C22H27N7O/c1-3-13(2)19-21(30)29-12-18(15-11-26-16-8-5-4-7-14(15)16)27-17(20(29)28-19)9-6-10-25-22(23)24/h4-5,7-8,11-13,26,30H,3,6,9-10H2,1-2H3,(H4,23,24,25)/t13-/m0/s1
Topological polar surface area: 131.0
XLogP: 3.1
The molecule is a hydroxy fatty acid anion obtained by deprotonation of the carboxy group of 9(S)-HODE; major species at pH 7.3. It is a hydroxy fatty acid anion, a polyunsaturated fatty acid anion, an octadecanoid anion and a HODE(1-). It is a conjugate base of a 9(S)-HODE. It is an enantiomer of a 9(R)-HODE(1-).
IUPAC name: (9S,10E,12Z)-9-hydroxyoctadeca-10,12-dienoate
SMILES: CCCCC/C=C\C=C\[C@@H](O)CCCCCCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][=C][\C@@H1][Branch1][C][O][C][C][C][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/p-1/b8-6-,14-11+/t17-/m1/s1
Topological polar surface area: 60.4
XLogP: 6.0
The molecule is a member of the class of nitrotoluenes that is 4,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 2. It has a role as a xenobiotic metabolite. It is a nitrotoluene and a member of hydroxylamines.
IUPAC name: N-(2-methyl-3,5-dinitrophenyl)hydroxylamine
SMILES: Cc1c(NO)cc([N+](=O)[O-])cc1[N+](=O)[O-]
SELFIES: [C][C][=C][Branch1][Ring1][N][O][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][O][N+1][=Branch1][C][=O][O-1]
InChI: InChI=1S/C7H7N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8,11H,1H3
Topological polar surface area: 124.0
XLogP: 1.4
The molecule is major microspecies at pH 7.3 It is a hydroxy monocarboxylic acid anion and a phosphoric ester. It derives from a 3-oxoisoapionate.
IUPAC name: 2-hydroxy-2-(hydroxymethyl)-3-oxo-4-phosphonatooxybutanoate
SMILES: O=C([O-])C(O)(CO)C(=O)COP(=O)([O-])[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][C][O][Branch1][Ring1][C][O][C][=Branch1][C][=O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C5H9O9P/c6-2-5(10,4(8)9)3(7)1-14-15(11,12)13/h6,10H,1-2H2,(H,8,9)(H2,11,12,13)/p-3
Topological polar surface area: 170.0
XLogP: -3.0
The molecule is a member of the lclass of pyrrolidin-2-ones that is pyrrolidin-2-one bearing a 3-(cyclopentyloxy)-4-methoxyphenyl substituent at the 4-position. It is a type IV-specific phosphodiesterase (PDE4) inhibitor. It has a role as an antidepressant and an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor.
IUPAC name: 4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
SMILES: COc1ccc(C2CN=C(O)C2)cc1OC1CCCC1
SELFIES: [C][O][C][=C][C][=C][Branch1][O][C][C][N][=C][Branch1][C][O][C][Ring1][=Branch1][C][=C][Ring1][N][O][C][C][C][C][C][Ring1][Branch1]
InChI: InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)
Topological polar surface area: 47.6
XLogP: 2.2
The molecule is a triphosphate ion. It is a conjugate base of a triphosphate(3-). It is a conjugate acid of a triphosphate(5-).
IUPAC name: [hydroxy(phosphonatooxy)phosphoryl] phosphate
SMILES: O=P([O-])([O-])OP(=O)(O)OP(=O)([O-])[O-]
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/H5O10P3/c1-11(2,3)9-13(7,8)10-12(4,5)6/h(H,7,8)(H2,1,2,3)(H2,4,5,6)/p-4
Topological polar surface area: 182.0
XLogP: -4.6
The molecule is a hydroperoxy(hydroxy)icosatetraenoic acid that is (7E,9E,11Z,13E)-icosatetraenoic acid carrying 2 hydroxy substituents at positions 5S and 6R as well as a hydroperoxy substituent at position 15S. It is a secondary allylic alcohol, a diol and a hydroperoxy(hydroxy)icosatetraenoic acid. It is a conjugate acid of a (5S,6R)-dihydroxy-(15S)-hydroperoxy-(7E,9E,11Z,13E)-icosatetraenoate.
IUPAC name: (5S,6R,7E,9E,11Z,13E,15S)-15-hydroperoxy-5,6-dihydroxyicosa-7,9,11,13-tetraenoic acid
SMILES: CCCCC[C@@H](/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCC(=O)O)OO
SELFIES: [C][C][C][C][C][C@@H1][Branch2][Ring1][=Branch2][/C][=C][/C][=C][\C][=C][\C][=C][\C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C20H32O6/c1-2-3-8-12-17(26-25)13-9-6-4-5-7-10-14-18(21)19(22)15-11-16-20(23)24/h4-7,9-10,13-14,17-19,21-22,25H,2-3,8,11-12,15-16H2,1H3,(H,23,24)/b6-4-,7-5+,13-9+,14-10+/t17-,18+,19-/m0/s1
Topological polar surface area: 107.0
XLogP: 3.1
The molecule is an organic anion obtained by selective deprotonation of the 2- and 7-hydroxy groups of (2S)-versicolorone. It is a conjugate base of a (2S)-versicolorone(1-).
IUPAC name: 6,8-dihydroxy-2-[(2S)-1-hydroxy-5-oxohexan-2-yl]-9,10-dioxoanthracene-1,3-diolate
SMILES: CC(=O)CC[C@H](CO)c1c(O)cc2c(c1O)C(=O)c1c([O-])cc([O-])cc1C2=O
SELFIES: [C][C][=Branch1][C][=O][C][C][C@H1][Branch1][Ring1][C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][Branch1][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][O-1][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][Ring1][#C][=O]
InChI: InChI=1S/C20H18O8/c1-8(22)2-3-9(7-21)15-14(25)6-12-17(19(15)27)20(28)16-11(18(12)26)4-10(23)5-13(16)24/h4-6,9,21,23-25,27H,2-3,7H2,1H3/p-2/t9-/m1/s1
Topological polar surface area: 158.0
XLogP: 2.7
The molecule is an N-acyl-L-aspartic acid in which the acyl group is specified as acetyl. It has a role as a nutraceutical, an antioxidant, a human metabolite, a mouse metabolite and a rat metabolite. It is a N-acetyl-L-amino acid and a N-acyl-L-aspartic acid. It is a conjugate acid of a N-acetyl-L-aspartate(2-).
IUPAC name: (2S)-2-acetamidobutanedioic acid
SMILES: CC(O)=N[C@@H](CC(=O)O)C(=O)O
SELFIES: [C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
Topological polar surface area: 104.0
XLogP: -1.1
The molecule is the 17,21-diacetate derivative of diflorasone. It is used topically for its anti-inflammatory and antipruritic properties in the treatment of various skin disorders. It has a role as an anti-inflammatory drug and an antipruritic drug. It is an 11beta-hydroxy steroid, a glucocorticoid, a 20-oxo steroid, a fluorinated steroid, an acetate ester and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a diflorasone and an acetic acid. It derives from a hydride of a pregnane.
IUPAC name: [2-[(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-acetyloxy-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILES: CC(=O)OCC(=O)[C@@]1(OC(C)=O)[C@@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
SELFIES: [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C@@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Branch1][C][C][C][C@H1][C@@H1][C][C@H1][Branch1][C][F][C][=C][C][=Branch1][C][=O][C][=C][C@][Ring1][#Branch1][Branch1][C][C][C@@][Ring1][=N][Branch1][C][F][C@@H1][Branch1][C][O][C][C@@][Ring2][Ring1][Ring1][Ring2][Ring1][O][C]
InChI: InChI=1S/C26H32F2O7/c1-13-8-17-18-10-20(27)19-9-16(31)6-7-23(19,4)25(18,28)21(32)11-24(17,5)26(13,35-15(3)30)22(33)12-34-14(2)29/h6-7,9,13,17-18,20-21,32H,8,10-12H2,1-5H3/t13-,17-,18-,20-,21-,23-,24-,25-,26-/m0/s1
Topological polar surface area: 107.0
XLogP: 3.0
The molecule is a steroid saponin isolated from Ornithogalum thyrsoides and has been shown to exhibit cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a benzoate ester, a cholestanoid and a steroid saponin.
IUPAC name: [(2S,3R,4S,5R)-2-[(2S,3R,4S,5S)-3-acetyloxy-2-[[(3S,8R,9S,10R,13S,14S,16S,17S)-3-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-17-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-3-oxoheptan-2-yl]-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-16-yl]oxy]-5-hydroxyoxan-4-yl]oxy-3,5-dihydroxyoxan-4-yl] 3,4-dimethoxybenzoate
SMILES: COc1ccc(C(=O)O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](OC(C)=O)[C@H](O[C@H]4C[C@H]5[C@@H]6CC=C7C[C@@H](O[C@@H]8O[C@H](CO[C@@H]9O[C@H](CO)[C@@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O)[C@H]9O)[C@@H](O)[C@H](O)[C@H]8O)CC[C@]7(C)[C@H]6CC[C@]5(C)[C@@]4(O)[C@@H](C)C(=O)CCC(C)C)OC[C@@H]3O)OC[C@H]2O)cc1OC
SELFIES: [C][O][C][=C][C][=C][Branch2][N][Ring1][C][=Branch1][C][=O][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch2][#Branch2][=C][O][C@@H1][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@H1][Branch2][=Branch2][Branch2][O][C@H1][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch2][Branch1][#C][O][C@@H1][O][C@H1][Branch2][Ring2][O][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][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@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][S][O][C][C][C@][Ring2][Ring2][Branch2][Branch1][C][C][C@H1][Ring2][Ring2][=N][C][C][C@][Ring2][Ring2][P][Branch1][C][C][C@@][Ring2][Branch1][Branch1][Branch1][C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][O][C][C@@H1][Ring2][=Branch1][#Branch2][O][O][C][C@H1][Ring2][#Branch1][Ring1][O][C][=C][Ring2][#Branch1][=N][O][C]
InChI: InChI=1S/C66H100O31/c1-27(2)9-13-36(70)28(3)66(83)44(94-63-57(89-29(4)69)55(38(72)25-87-63)96-60-53(81)54(37(71)24-86-60)95-58(82)30-10-14-39(84-7)40(19-30)85-8)21-35-33-12-11-31-20-32(15-17-64(31,5)34(33)16-18-65(35,66)6)90-61-50(78)48(76)46(74)43(93-61)26-88-59-52(80)49(77)56(42(23-68)92-59)97-62-51(79)47(75)45(73)41(22-67)91-62/h10-11,14,19,27-28,32-35,37-38,41-57,59-63,67-68,71-81,83H,9,12-13,15-18,20-26H2,1-8H3/t28-,32-,33+,34-,35-,37+,38-,41+,42+,43+,44-,45+,46+,47-,48-,49+,50+,51+,52+,53+,54-,55-,56+,57+,59+,60-,61+,62-,63-,64-,65-,66+/m0/s1
Topological polar surface area: 464.0
XLogP: -1.6
The molecule is a ribose bisphosphate that consists of D-ribose having two monophosphate groups at the 1- and 5-positions. It derives from a D-ribose. It is a conjugate acid of a D-ribose 1,5-bisphosphate(4-).
IUPAC name: [(3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@H]1OC(OP(=O)(O)O)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@H1][O][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@@H1][Ring1][O][O]
InChI: InChI=1S/C5H12O11P2/c6-3-2(1-14-17(8,9)10)15-5(4(3)7)16-18(11,12)13/h2-7H,1H2,(H2,8,9,10)(H2,11,12,13)/t2-,3-,4-,5?/m1/s1
Topological polar surface area: 183.0
XLogP: -4.7