introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a polysaccharide acid oxoanion arising from global deprotonation of the carboxylic and sulfonic acid groups of the repeating units in chondroitin 4',6'-disulfate; major species at pH 7.3. It derives from a chondroitin 6'-sulfate anion and a chondroitin 4'-sulfate anion.
IUPAC name: (2S,3S,4S,5R,6R)-6-[(2R,3R,4R,5R,6R)-3-acetamido-2-hydroxy-5-sulfonatooxy-6-(sulfonatooxymethyl)oxan-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](COS(=O)(=O)[O-])O[C@H]1O
SELFIES: [C][C][Branch1][C][O-1][=N][C@@H1][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C@@H1][Branch1][O][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][O][C@H1][Ring2][Ring1][=C][O]
InChI: InChI=1S/C14H23NO18S2/c1-3(16)15-5-10(31-14-8(19)6(17)7(18)11(32-14)12(20)21)9(33-35(26,27)28)4(30-13(5)22)2-29-34(23,24)25/h4-11,13-14,17-19,22H,2H2,1H3,(H,15,16)(H,20,21)(H,23,24,25)(H,26,27,28)/p-3/t4-,5-,6+,7+,8-,9+,10-,11+,13-,14-/m1/s1
Topological polar surface area: 328.0
XLogP: -4.8
The molecule is a member of the class of thiazolidines that is (4S)-4-methyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid which is substituted at position 2 by a (1S)-1-hydroxy-1-{(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl}-2-methylpropan-2-yl group. A siderophore found in the gram-negative bacterium species, Yersinia enterocolitica and Yersinia pestis. It has a role as a siderophore and a bacterial metabolite. It is a member of phenols, a member of thiazolidines, a monocarboxylic acid and a secondary alcohol. It is a conjugate acid of a yersiniabactin(1-).
IUPAC name: (4S)-2-[(1S)-1-hydroxy-1-[(4R)-2-[(4R)-2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazolidin-4-yl]-2-methylpropan-2-yl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
SMILES: CC(C)(C1=N[C@@](C)(C(=O)O)CS1)[C@H](O)[C@@H]1CSC([C@H]2CSC(c3ccccc3O)=N2)N1
SELFIES: [C][C][Branch1][C][C][Branch2][Ring1][C][C][=N][C@@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][S][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][C][S][C][Branch2][Ring1][Ring1][C@H1][C][S][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][Ring1][N][N][Ring1][P]
InChI: InChI=1S/C21H27N3O4S3/c1-20(2,18-24-21(3,10-31-18)19(27)28)15(26)12-8-30-17(22-12)13-9-29-16(23-13)11-6-4-5-7-14(11)25/h4-7,12-13,15,17,22,25-26H,8-10H2,1-3H3,(H,27,28)/t12-,13+,15+,17?,21+/m0/s1
Topological polar surface area: 190.0
XLogP: 0.0
The molecule is a methylcatechol carrying a methyl substituent at position 3. It is a xenobiotic metabolite produced by some bacteria capable of degrading nitroaromatic compounds present in pesticide-contaminated soil samples. It has a role as a bacterial xenobiotic metabolite.
IUPAC name: 3-methylbenzene-1,2-diol
SMILES: Cc1cccc(O)c1O
SELFIES: [C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C7H8O2/c1-5-3-2-4-6(8)7(5)9/h2-4,8-9H,1H3
Topological polar surface area: 40.5
XLogP: 1.8
The molecule is a tocopherol in which the chroman-6-ol core is substituted by methyl groups at positions 5 and 8. While it is found in low concentrations in many vegetable oils, only cottonseed oil contains significant amounts. It has a role as a plant metabolite and a food component.
IUPAC name: (2R)-2,5,8-trimethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
SMILES: Cc1cc(O)c(C)c2c1O[C@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)CC2
SELFIES: [C][C][=C][C][Branch1][C][O][=C][Branch1][C][C][C][=C][Ring1][Branch2][O][C@][Branch1][C][C][Branch2][Ring1][#Branch1][C][C][C][C@H1][Branch1][C][C][C][C][C][C@H1][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1
Topological polar surface area: 29.5
XLogP: 10.3
The molecule is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriacontahexaenoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[2-[(14Z,17Z,20Z,23Z,26Z,29Z)-3-oxodotriaconta-14,17,20,23,26,29-hexaenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCC(=O)CC(=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][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][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/C53H84N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-41(61)36-44(63)82-35-34-55-43(62)32-33-56-51(66)48(65)53(2,3)38-75-81(72,73)78-80(70,71)74-37-42-47(77-79(67,68)69)46(64)52(76-42)60-40-59-45-49(54)57-39-58-50(45)60/h5-6,8-9,11-12,14-15,17-18,20-21,39-40,42,46-48,52,64-65H,4,7,10,13,16,19,22-38H2,1-3H3,(H,55,62)(H,56,66)(H,70,71)(H,72,73)(H2,54,57,58)(H2,67,68,69)/p-4/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t42-,46-,47-,48+,52-/m1/s1
Topological polar surface area: 417.0
XLogP: 4.4
The molecule is an octadecanoid that is 12,13-epoxy-(9Z)-octadecenoic acid carrying an additional hydroxy substituent at position 18. It is an omega-hydroxy fatty acid, an epoxy fatty acid and an octadecanoid. It derives from a linoleic acid. It is a conjugate acid of a 12,13-epoxy-18-hydroxy-(9Z)-octadecenoate.
IUPAC name: (Z)-11-[3-(5-hydroxypentyl)oxiran-2-yl]undec-9-enoic acid
SMILES: O=C(O)CCCCCCC/C=C\CC1OC1CCCCCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][C][C][C][C][/C][=C][\C][C][O][C][Ring1][Ring1][C][C][C][C][C][O]
InChI: InChI=1S/C18H32O4/c19-15-11-7-9-13-17-16(22-17)12-8-5-3-1-2-4-6-10-14-18(20)21/h5,8,16-17,19H,1-4,6-7,9-15H2,(H,20,21)/b8-5-
Topological polar surface area: 70.1
XLogP: 4.0
The molecule is a glycosylglucose that is beta-D-glucose in which the hydroxy group at position 3 has been converted to the corresponding beta-D-galactopyranoside. It is a glycosylglucose and a beta-D-galactoside. It derives from a beta-D-glucose.
IUPAC name: (2R,3R,4S,5R,6R)-6-(hydroxymethyl)-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O11/c13-1-3-5(15)7(17)8(18)12(22-3)23-10-6(16)4(2-14)21-11(20)9(10)19/h3-20H,1-2H2/t3-,4-,5+,6-,7+,8-,9-,10+,11-,12+/m1/s1
Topological polar surface area: 190.0
XLogP: -4.2
The molecule is an enone that is (E)-3-nonene in which the two methylene hydrogens at position 2 have been replaced by an oxo group. It has a role as an EC 2.5.1.18 (glutathione transferase) inhibitor and a fumigant.
IUPAC name: (E)-non-3-en-2-one
SMILES: CCCCC/C=C/C(C)=O
SELFIES: [C][C][C][C][C][/C][=C][/C][Branch1][C][C][=O]
InChI: InChI=1S/C9H16O/c1-3-4-5-6-7-8-9(2)10/h7-8H,3-6H2,1-2H3/b8-7+
Topological polar surface area: 17.1
XLogP: 2.8
The molecule is an alpha-amino-acid cation obtained by deprotonation of the carboxy group and protonation of the two amino groups of 5-hydroxylysine. It is a conjugate acid of a 5-hydroxylysine.
IUPAC name: 2,6-bis(azaniumyl)-5-hydroxyhexanoate
SMILES: NC(CCC(O)C[NH3+])C(=O)O
SELFIES: [N][C][Branch1][=Branch2][C][C][C][Branch1][C][O][C][NH3+1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/p+1
Topological polar surface area: 116.0
XLogP: -3.6
The molecule is an organic cation that is the conjugate acid of legionaminic acid obtained by protonation of both amino groups and deprotonation of the carboxy group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a legionaminic acid.
IUPAC name: (2S,4S,5R,6S)-5-azaniumyl-6-[(1R,2R)-1-azaniumyl-2-hydroxypropyl]-2,4-dihydroxyoxane-2-carboxylate
SMILES: C[C@@H](O)[C@@H]([NH3+])[C@@H]1O[C@](O)(C(=O)O)C[C@H](O)[C@H]1N
SELFIES: [C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][NH3+1][C@@H1][O][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@H1][Ring1][O][N]
InChI: InChI=1S/C9H18N2O6/c1-3(12)5(10)7-6(11)4(13)2-9(16,17-7)8(14)15/h3-7,12-13,16H,2,10-11H2,1H3,(H,14,15)/p+1/t3-,4+,5-,6-,7+,9+/m1/s1
Topological polar surface area: 165.0
XLogP: -4.6
The molecule is an aminoalkylindole consisting of indole having a 2-aminoethyl group at the 3-position. It has a role as a human metabolite, a plant metabolite and a mouse metabolite. It is an aminoalkylindole, an indole alkaloid, an aralkylamino compound and a member of tryptamines. It is a conjugate base of a tryptaminium.
IUPAC name: 2-(1H-indol-3-yl)ethanamine
SMILES: NCCc1c[nH]c2ccccc12
SELFIES: [N][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2
Topological polar surface area: 41.8
XLogP: 1.6
The molecule is a lipopeptide that contains N-methylphenylalanine and lysine as the amino acid residues linked to a dec-9-enoyl moiety via an amide linkage (the R,R stereoisomer). It is isolated from the deep sea sponge Aaptos ciliata and exhibits antileishmanial activity. It has a role as a metabolite and an antileishmanial agent. It is a member of caprolactams and a lipopeptide. It derives from a dec-9-enoic acid.
IUPAC name: N-methyl-N-[(2R)-1-oxo-1-[[(3R)-2-oxoazepan-3-yl]amino]-3-phenylpropan-2-yl]dec-9-enamide
SMILES: C=CCCCCCCCC(=O)N(C)[C@H](Cc1ccccc1)C(O)=N[C@@H]1CCCCN=C1O
SELFIES: [C][=C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][C][C][C][C][N][=C][Ring1][#Branch1][O]
InChI: InChI=1S/C26H39N3O3/c1-3-4-5-6-7-8-12-18-24(30)29(2)23(20-21-15-10-9-11-16-21)26(32)28-22-17-13-14-19-27-25(22)31/h3,9-11,15-16,22-23H,1,4-8,12-14,17-20H2,2H3,(H,27,31)(H,28,32)/t22-,23-/m1/s1
Topological polar surface area: 78.5
XLogP: 4.8
The molecule is a C-nitro compound that is nitrobenzene in which the hydrogen at position 4 is replaced by a chloromethyl group. It has a role as a mutagen. It is a C-nitro compound and a member of benzyl chlorides.
IUPAC name: 1-(chloromethyl)-4-nitrobenzene
SMILES: O=[N+]([O-])c1ccc(CCl)cc1
SELFIES: [O][=N+1][Branch1][C][O-1][C][=C][C][=C][Branch1][Ring1][C][Cl][C][=C][Ring1][Branch2]
InChI: InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2
Topological polar surface area: 45.8
XLogP: 2.5
The molecule is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-proline joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-proline.
IUPAC name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carboxylic acid
SMILES: CC(C)[C@H](N=C(O)[C@H](C)N)C(O)=N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)O
SELFIES: [C][C][Branch1][C][C][C@H1][Branch1][O][N][=C][Branch1][C][O][C@H1][Branch1][C][C][N][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C17H28N4O7/c1-8(2)13(20-14(24)9(3)18)15(25)19-10(7-12(22)23)16(26)21-6-4-5-11(21)17(27)28/h8-11,13H,4-7,18H2,1-3H3,(H,19,25)(H,20,24)(H,22,23)(H,27,28)/t9-,10-,11-,13-/m0/s1
Topological polar surface area: 179.0
XLogP: -5.0
The molecule is the conjugate base of 3-(4-hydroxy-3,5-diiodophenyl)lactic acid; major species at pH 7.3. It derives from a lactate. It is a conjugate base of a 3-(4-hydroxy-3,5-diiodophenyl)lactic acid.
IUPAC name: 3-(3,5-diiodo-4-oxidophenyl)-2-hydroxypropanoate
SMILES: O=C([O-])C(O)Cc1cc(I)c([O-])c(I)c1
SELFIES: [O][=C][Branch1][C][O-1][C][Branch1][C][O][C][C][=C][C][Branch1][C][I][=C][Branch1][C][O-1][C][Branch1][C][I][=C][Ring1][=Branch2]
InChI: InChI=1S/C9H8I2O4/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,12-13H,3H2,(H,14,15)/p-2
Topological polar surface area: 83.4
XLogP: 3.4
The molecule is a monosaccharide derivative that is alizarin substituted by a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It is a beta-D-glucoside, a monosaccharide derivative and a monohydroxyanthraquinone. It derives from an alizarin.
IUPAC name: 1-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanthracene-9,10-dione
SMILES: O=C1c2ccccc2C(=O)c2c1ccc(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c2O
SELFIES: [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][Ring1][O][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][Ring2][Ring1][C][O]
InChI: InChI=1S/C20H18O9/c21-7-12-17(25)18(26)19(27)20(29-12)28-11-6-5-10-13(16(11)24)15(23)9-4-2-1-3-8(9)14(10)22/h1-6,12,17-21,24-27H,7H2/t12-,17-,18+,19-,20-/m1/s1
Topological polar surface area: 154.0
XLogP: 0.9
The molecule is a member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a 1-aminocyclopropyl group. It derives from a phosphonic acid. It is a conjugate acid of a 1-aminocyclopropylphosphonate(1-).
IUPAC name: (1-aminocyclopropyl)phosphonic acid
SMILES: NC1(P(=O)(O)O)CC1
SELFIES: [N][C][Branch1][=Branch2][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Ring1][#Branch1]
InChI: InChI=1S/C3H8NO3P/c4-3(1-2-3)8(5,6)7/h1-2,4H2,(H2,5,6,7)
Topological polar surface area: 83.6
XLogP: -4.4
The molecule is a HETrE that is (8Z,10E,14Z)-icosatrienoic acid in which the hydroxy group is located at the 12(S)-posiiton. It has a role as a human xenobiotic metabolite. It derives from an all-cis-icosa-8,11,14-trienoic acid. It is a conjugate acid of a 12(S)-HETrE(1-).
IUPAC name: (8Z,10E,12S,14Z)-12-hydroxyicosa-8,10,14-trienoic acid
SMILES: CCCCC/C=C\C[C@H](O)/C=C/C=C\CCCCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@H1][Branch1][C][O][/C][=C][/C][=C][\C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O3/c1-2-3-4-5-10-13-16-19(21)17-14-11-8-6-7-9-12-15-18-20(22)23/h8,10-11,13-14,17,19,21H,2-7,9,12,15-16,18H2,1H3,(H,22,23)/b11-8-,13-10-,17-14+/t19-/m0/s1
Topological polar surface area: 57.5
XLogP: 5.9
The molecule is a resolvin that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid which is substituted at positions 5, 12 and 18 by hydroxy groups (the 5S,12R,18R stereoisomer). It has a role as an anti-inflammatory agent and a human xenobiotic metabolite. It is a nonclassic icosanoid, a long-chain fatty acid, a resolvin, a triol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin E1(1-).
IUPAC name: (5S,6Z,8E,10E,12R,14Z,16E,18R)-5,12,18-trihydroxyicosa-6,8,10,14,16-pentaenoic acid
SMILES: CC[C@@H](O)/C=C/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
SELFIES: [C][C][C@@H1][Branch1][C][O][/C][=C][/C][=C][\C][C@@H1][Branch1][C][O][/C][=C][/C][=C][/C][=C][\C@@H1][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H30O5/c1-2-17(21)11-8-5-9-14-18(22)12-6-3-4-7-13-19(23)15-10-16-20(24)25/h3-9,11-13,17-19,21-23H,2,10,14-16H2,1H3,(H,24,25)/b4-3+,9-5-,11-8+,12-6+,13-7-/t17-,18+,19-/m1/s1
Topological polar surface area: 98.0
XLogP: 2.4
The molecule is an organic chloride salt in which the cationic component is 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium. It has a role as an EC 2.3.2.13 (protein-glutamine gamma-glutamyltransferase) inhibitor. It contains a 1,3-dimethyl-2-[(2-oxopropyl)thio]imidazolium.
IUPAC name: 1-(1,3-dimethylimidazol-1-ium-2-yl)sulfanylpropan-2-one;chloride
SMILES: CC(=O)CSc1n(C)cc[n+]1C.[Cl-]
SELFIES: [C][C][=Branch1][C][=O][C][S][C][N][Branch1][C][C][C][=C][N+1][=Ring1][=Branch1][C].[Cl-1]
InChI: InChI=1S/C8H13N2OS.ClH/c1-7(11)6-12-8-9(2)4-5-10(8)3;/h4-5H,6H2,1-3H3;1H/q+1;/p-1
Topological polar surface area: 51.2
The molecule is a carbohydrate acid anion obtained by deprotonation of the carboxy and phospho groups of 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a 3-deoxy-alpha-D-manno-2-octulosonic acid 8-phosphate.
IUPAC name: (2R,4R,5R,6R)-2,4,5-trihydroxy-6-[(1R)-1-hydroxy-2-phosphonatooxyethyl]oxane-2-carboxylate
SMILES: O=C([O-])[C@@]1(O)C[C@@H](O)[C@@H](O)[C@@H]([C@H](O)COP(=O)([O-])[O-])O1
SELFIES: [O][=C][Branch1][C][O-1][C@@][Branch1][C][O][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][#C][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][O][Ring1][P]
InChI: InChI=1S/C8H15O11P/c9-3-1-8(14,7(12)13)19-6(5(3)11)4(10)2-18-20(15,16)17/h3-6,9-11,14H,1-2H2,(H,12,13)(H2,15,16,17)/p-3/t3-,4-,5-,6-,8-/m1/s1
Topological polar surface area: 203.0
XLogP: -3.5
The molecule is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide and an agrochemical. It derives from a methylcarbamic acid and a 2-isopropylphenol.
IUPAC name: (2-propan-2-ylphenyl) N-methylcarbamate
SMILES: CN=C(O)Oc1ccccc1C(C)C
SELFIES: [C][N][=C][Branch1][C][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C]
InChI: InChI=1S/C11H15NO2/c1-8(2)9-6-4-5-7-10(9)14-11(13)12-3/h4-8H,1-3H3,(H,12,13)
Topological polar surface area: 38.3
XLogP: 2.3
The molecule is a ring assembly that consists of 2,2'-bifuran substituted by butoxy groups at positions 5 and 5' respectively. It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is a member of furans, a ring assembly and an ether.
IUPAC name: 2-butoxy-5-(5-butoxyfuran-2-yl)furan
SMILES: CCCCOc1ccc(-c2ccc(OCCCC)o2)o1
SELFIES: [C][C][C][C][O][C][=C][C][=C][Branch1][#C][C][=C][C][=C][Branch1][=Branch1][O][C][C][C][C][O][Ring1][#Branch2][O][Ring1][#C]
InChI: InChI=1S/C16H22O4/c1-3-5-11-17-15-9-7-13(19-15)14-8-10-16(20-14)18-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
Topological polar surface area: 44.7
XLogP: 4.9
The molecule is a naphthoquinone that is naphthalene-1,4-dione substituted by a methoxy group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a metabolite, an antimicrobial agent and a plant metabolite. It is an enol ether and a member of 1,4-naphthoquinones.
IUPAC name: 2-methoxynaphthalene-1,4-dione
SMILES: COC1=CC(=O)c2ccccc2C1=O
SELFIES: [C][O][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O]
InChI: InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3
Topological polar surface area: 43.4
XLogP: 1.4
The molecule is a steroid glucosiduronic acid that is lithocholic acid having a single beta-D-glucuronic acid residue attached at position 3. It has a role as a human urinary metabolite and a rat metabolite. It is a beta-D-glucosiduronic acid, a dicarboxylic acid and a steroid glucosiduronic acid. It derives from a lithocholic acid. It is a conjugate acid of a lithocholate 3-O-(beta-D-glucuronide)(2-).
IUPAC name: (2S,3S,4S,5R,6R)-6-[[(3R,5R,8R,9S,10S,13R,14S,17R)-17-[(2R)-4-carboxybutan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C@H1][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@H1][C@@H1][C][C][C@@H1][C][C@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C][C][C@][Ring2][Ring1][Ring1][Branch1][C][C][C@H1][Ring2][Ring1][Branch2][C][C][C@][Ring2][Ring1][#C][Ring2][Ring1][N][C]
InChI: InChI=1S/C30H48O9/c1-15(4-9-22(31)32)19-7-8-20-18-6-5-16-14-17(10-12-29(16,2)21(18)11-13-30(19,20)3)38-28-25(35)23(33)24(34)26(39-28)27(36)37/h15-21,23-26,28,33-35H,4-14H2,1-3H3,(H,31,32)(H,36,37)/t15-,16-,17-,18+,19-,20+,21+,23+,24+,25-,26+,28-,29+,30-/m1/s1
Topological polar surface area: 154.0
XLogP: 4.9
The molecule is an acyl-CoA(4-) that is the tetraanion of (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a (2S,3S)-3-hydroxy-2-methylbutanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-4-[[3-[2-[(2S,3S)-3-hydroxy-2-methylbutanoyl]sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: C[C@H](O)[C@H](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@H1][Branch1][C][O][C@H1][Branch1][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/C26H44N7O18P3S/c1-13(14(2)34)25(39)55-8-7-28-16(35)5-6-29-23(38)20(37)26(3,4)10-48-54(45,46)51-53(43,44)47-9-15-19(50-52(40,41)42)18(36)24(49-15)33-12-32-17-21(27)30-11-31-22(17)33/h11-15,18-20,24,34,36-37H,5-10H2,1-4H3,(H,28,35)(H,29,38)(H,43,44)(H,45,46)(H2,27,30,31)(H2,40,41,42)/p-4/t13-,14-,15+,18+,19+,20-,24+/m0/s1
Topological polar surface area: 421.0
XLogP: -5.7
The molecule is a monosaccharide derivative that consists of 4-(hydroxymethyl)-2,6-dimethoxyphenol attached to a beta-D-glucopyranosyl residue at position 1 via a glycosidic linkage. Isolated from Acacia mearnsii it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, an aromatic ether, a member of benzyl alcohols, a primary alcohol and a monosaccharide derivative.
IUPAC name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[4-(hydroxymethyl)-2,6-dimethoxyphenoxy]oxane-3,4,5-triol
SMILES: COc1cc(CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][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/C15H22O9/c1-21-8-3-7(5-16)4-9(22-2)14(8)24-15-13(20)12(19)11(18)10(6-17)23-15/h3-4,10-13,15-20H,5-6H2,1-2H3/t10-,11-,12+,13-,15+/m1/s1
Topological polar surface area: 138.0
XLogP: -2.0