introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a HETE having a (19S)-hydroxy group and all-cis double bonds at positions 5, 8, 11 and 14. It has a role as a mouse metabolite. It derives from an icosa-5,8,11,14-tetraenoic acid and an arachidonic acid.
IUPAC name: (5Z,8Z,11Z,14Z,19S)-19-hydroxyicosa-5,8,11,14-tetraenoic acid
SMILES: C[C@H](O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C@H1][Branch1][C][O][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H32O3/c1-19(21)17-15-13-11-9-7-5-3-2-4-6-8-10-12-14-16-18-20(22)23/h3-6,9-12,19,21H,2,7-8,13-18H2,1H3,(H,22,23)/b5-3-,6-4-,11-9-,12-10-/t19-/m0/s1
Topological polar surface area: 57.5
XLogP: 4.6
The molecule is a member of the class of benzofurans that is 2,3-dihydro-1-benzofuran substituted by a methyl group at position 3, a prop-1-en-1-yl group at position 5 and a 4-hydroxyphenyl group at position 2. It is a lignan derivative isolated from the roots of Krameria lappacea. It has a role as an anti-inflammatory agent, a cyclooxygenase 1 inhibitor, a cyclooxygenase 2 inhibitor, a NF-kappaB inhibitor and a plant metabolite. It is a member of benzofurans and a member of phenols.
IUPAC name: 4-[(2S,3S)-3-methyl-5-[(E)-prop-1-enyl]-2,3-dihydro-1-benzofuran-2-yl]phenol
SMILES: C/C=C/c1ccc2c(c1)[C@H](C)[C@@H](c1ccc(O)cc1)O2
SELFIES: [C][/C][=C][/C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][Ring1][=C]
InChI: InChI=1S/C18H18O2/c1-3-4-13-5-10-17-16(11-13)12(2)18(20-17)14-6-8-15(19)9-7-14/h3-12,18-19H,1-2H3/b4-3+/t12-,18-/m0/s1
Topological polar surface area: 29.5
XLogP: 4.4
The molecule is a dTDP-sugar having 4-dehydro-2,6-dideoxy-D-glucose as the sugar component. It is a dTDP-sugar and a secondary alpha-hydroxy ketone. It derives from a dTDP-D-glucose.
IUPAC name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(4R,6R)-4-hydroxy-6-methyl-5-oxooxan-2-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3C[C@@H](O)C(=O)[C@@H](C)O3)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Ring2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][C@@H1][Branch1][C][O][C][=Branch1][C][=O][C@@H1][Branch1][C][C][O][Ring1][=Branch2][O][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][S][O]
InChI: InChI=1S/C16H24N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10-,11-,12-,13?/m1/s1
Topological polar surface area: 228.0
XLogP: -3.4
The molecule is a hydroxycalciol that consists of vitamin D3 (calciol) bearing additional hydroxy substituents at positions 1, 23 and 25 (with 1alpha,23S-configuration). An intermediate in the degradation pathway of 1alpha,25-(OH)2D3. It has a role as a human metabolite. It is a hydroxycalciol, a tetrol, a member of D3 vitamins and a hydroxy seco-steroid. It derives from a calciol.
IUPAC name: (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,4S)-4,6-dihydroxy-6-methylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
SMILES: C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)C[C@H](O)CC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
SELFIES: [C][=C][/C][=Branch2][Ring2][=Branch2][=C][\C][=C][/C][C][C][C@][Branch1][C][C][C@@H1][Branch2][Ring1][Ring1][C@H1][Branch1][C][C][C][C@H1][Branch1][C][O][C][C][Branch1][C][C][Branch1][C][C][O][C][C][C@@H1][Ring2][Ring1][Ring2][Ring1][S][C][C@@H1][Branch1][C][O][C][C@@H1][Ring2][Ring1][=N][O]
InChI: InChI=1S/C27H44O4/c1-17(13-22(29)16-26(3,4)31)23-10-11-24-19(7-6-12-27(23,24)5)8-9-20-14-21(28)15-25(30)18(20)2/h8-9,17,21-25,28-31H,2,6-7,10-16H2,1,3-5H3/b19-8+,20-9-/t17-,21-,22+,23-,24+,25+,27-/m1/s1
Topological polar surface area: 80.9
XLogP: 3.9
The molecule is a carboxyalkanesulfonic acid that is the C-sulfo derivative of propanoic acid. It has a role as a metabolite. It derives from a propionic acid.
IUPAC name: 3-sulfopropanoic acid
SMILES: O=C(O)CCS(=O)(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6O5S/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H,6,7,8)
Topological polar surface area: 100.0
XLogP: -1.4
The molecule is a member of the class of 2,1-benzoxathioles that is 2,1-benzoxathiole 1,1-dioxide in which both of the hydrogens at position 3 have been substituted by 3-bromo-4-hydroxy-5-methylphenyl groups. A hydrophilic dye that is used as a pH indicator and to measure serum albumin concentrations. It has a role as an acid-base indicator, a dye and a two-colour indicator. It is a 2,1-benzoxathiole, an arenesulfonate ester, an organobromine compound, a sultone and a polyphenol.
IUPAC name: 2-bromo-4-[3-(3-bromo-4-hydroxy-5-methylphenyl)-1,1-dioxo-2,1lambda6-benzoxathiol-3-yl]-6-methylphenol
SMILES: Cc1cc(C2(c3cc(C)c(O)c(Br)c3)OS(=O)(=O)c3ccccc32)cc(Br)c1O
SELFIES: [C][C][=C][C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][C][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][Br][=C][Ring1][=Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2][=C][C][Branch1][C][Br][=C][Ring2][Ring1][O][O]
InChI: InChI=1S/C21H16Br2O5S/c1-11-7-13(9-16(22)19(11)24)21(14-8-12(2)20(25)17(23)10-14)15-5-3-4-6-18(15)29(26,27)28-21/h3-10,24-25H,1-2H3
Topological polar surface area: 92.2
XLogP: 5.1
The molecule is a C-glycosyl compound that consists of apigenin substituted by a 1,5-anhydro-D-glucitol moiety at position 6. It has a role as an EC 3.2.1.20 (alpha-glucosidase) inhibitor and a metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an apigenin. It is a conjugate acid of an isovitexin-7-olate.
IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
SMILES: O=c1cc(-c2ccc(O)cc2)oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
SELFIES: [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][Ring2][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][Branch1][C][O][=C][Ring2][Ring1][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C21H20O10/c22-7-14-17(26)19(28)20(29)21(31-14)16-11(25)6-13-15(18(16)27)10(24)5-12(30-13)8-1-3-9(23)4-2-8/h1-6,14,17,19-23,25-29H,7H2/t14-,17-,19+,20-,21+/m1/s1
Topological polar surface area: 177.0
XLogP: 0.2
The molecule is a monocarboxylic acid that is propionic acid in which one of the methyl hydrogens is replaced by a sulfino group. It is a monocarboxylic acid and an organosulfinic acid. It is a conjugate acid of a 3-sulfinatopropionate.
IUPAC name: 3-sulfinopropanoic acid
SMILES: O=C(O)CCS(=O)O
SELFIES: [O][=C][Branch1][C][O][C][C][S][=Branch1][C][=O][O]
InChI: InChI=1S/C3H6O4S/c4-3(5)1-2-8(6)7/h1-2H2,(H,4,5)(H,6,7)
Topological polar surface area: 93.8
XLogP: -1.1
The molecule is a D-galactose 6-phosphate that is beta-D-galactofuranose in which the hydroxy group at position 6 has been converted into the corresponding dihydrogen phosphate derivative. It derives from a beta-D-galactofuranose.
IUPAC name: [(2R)-2-hydroxy-2-[(2S,3R,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]ethyl] dihydrogen phosphate
SMILES: O=P(O)(O)OC[C@@H](O)[C@@H]1O[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C][C@@H1][Branch1][C][O][C@@H1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch1][O]
InChI: InChI=1S/C6H13O9P/c7-2(1-14-16(11,12)13)5-3(8)4(9)6(10)15-5/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4-,5+,6-/m1/s1
Topological polar surface area: 157.0
XLogP: -3.7
The molecule is an L-alpha-amino acid anion arsing from deprotonation of the carboxy and phosphate OH groups of 4-phospho-L-aspartic acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a L-aspartate(2-). It is a conjugate base of a 4-phospho-L-aspartic acid.
IUPAC name: (2S)-2-amino-4-oxo-4-phosphonatooxybutanoate
SMILES: N[C@@H](CC(=O)OP(=O)([O-])[O-])C(=O)[O-]
SELFIES: [N][C@@H1][Branch1][#C][C][C][=Branch1][C][=O][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/p-3/t2-/m0/s1
Topological polar surface area: 156.0
XLogP: -4.7
The molecule is a tetrahydropterin, a member of biopterins and a diol. It has a role as a prosthetic group, a coenzyme, a nutraceutical and a human metabolite.
IUPAC name: 2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-3H-pteridin-4-one
SMILES: CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1
SELFIES: [C][C][Branch1][C][O][C][Branch1][C][O][C][C][N][C][NH1][C][=Branch1][C][=N][N][=C][Branch1][C][O][C][=Ring1][Branch2][N][Ring1][N]
InChI: InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)
Topological polar surface area: 132.0
XLogP: -1.9
The molecule is a monovalent inorganic anion obtained by deprotonation of iodous acid. It is an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of an iodous acid.
IUPAC name: iodite
SMILES: [O-][I+][O-]
SELFIES: [O-1][I+1][O-1]
InChI: InChI=1S/HIO2/c2-1-3/h(H,2,3)/p-1
Topological polar surface area: 40.1
XLogP: -0.3
The molecule is an indole alkaloid that is the 1-methoxy derivative of canthinone. Isolated from Ailanthus altissima and Leitneria floridana, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an organic heterotetracyclic compound and an aromatic ether. It derives from a canthin-6-one.
IUPAC name: 8-methoxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
SMILES: COc1cnc2ccc(=O)n3c4ccccc4c1c23
SELFIES: [C][O][C][=C][N][=C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=C][Ring1][=C][Ring1][=Branch2]
InChI: InChI=1S/C15H10N2O2/c1-19-12-8-16-10-6-7-13(18)17-11-5-3-2-4-9(11)14(12)15(10)17/h2-8H,1H3
Topological polar surface area: 44.1
XLogP: 2.4
The molecule is a tetracyclic spiroepoxide which acts as an antifungal and protein synthesis inhibitor. It has a role as an antifungal agent, a protein synthesis inhibitor and an antineoplastic agent. It is an epoxide and an organic heterotetracyclic compound.
IUPAC name: [(1S,2R,7R,9R,11R,12R)-1,2,5-trimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-11-yl] acetate
SMILES: CC(=O)O[C@@H]1C[C@H]2O[C@@H]3C=C(C)CC[C@]3(C)[C@]1(C)[C@@]21CO1
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][O][C@@H1][C][=C][Branch1][C][C][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@][Ring1][=N][Branch1][C][C][C@@][Ring1][=N][C][O][Ring1][Ring1]
InChI: InChI=1S/C17H24O4/c1-10-5-6-15(3)12(7-10)21-14-8-13(20-11(2)18)16(15,4)17(14)9-19-17/h7,12-14H,5-6,8-9H2,1-4H3/t12-,13-,14-,15+,16-,17-/m1/s1
Topological polar surface area: 48.1
XLogP: 1.8
The molecule is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Leu. Major species at pH 7.3. It is a tautomer of a His-Leu.
IUPAC name: (2S)-2-[[(2S)-2-azaniumyl-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoate
SMILES: CC(C)C[C@H](N=C(O)[C@@H](N)Cc1cnc[nH]1)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][C][N][=C][Branch1][C][O][C@@H1][Branch1][C][N][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C12H20N4O3/c1-7(2)3-10(12(18)19)16-11(17)9(13)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1
Topological polar surface area: 126.0
XLogP: -1.5
The molecule is a branched amino pentasaccharide comprising a linear sequence of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactosamine and beta-D-glucosamine residues linked (1->3), (1->4) and (1->4), with an N-acetyl-alpha-neuraminic acid residue linked (2->6) to the N-acetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
IUPAC name: (2R,4S,5R,6R)-5-acetamido-2-[[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-3-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
SMILES: CC(O)=N[C@H]1[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO[C@]2(C(=O)O)C[C@H](O)[C@@H](N=C(C)O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][O][O][C@@H1][Ring2][Ring1][Ring2][C][O][O][C@H1][Branch2][Ring2][#Branch2][C][O][C@][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C@H1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][O][Ring2][Ring1][Ring2][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Ring2][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/C37H62N2O29/c1-9(44)38-17-11(46)3-37(36(58)59,68-31(17)19(48)12(47)4-40)60-8-16-21(50)30(67-34-26(55)22(51)20(49)13(5-41)62-34)18(39-10(2)45)33(64-16)65-29-15(7-43)63-35(27(56)24(29)53)66-28-14(6-42)61-32(57)25(54)23(28)52/h11-35,40-43,46-57H,3-8H2,1-2H3,(H,38,44)(H,39,45)(H,58,59)/t11-,12+,13+,14+,15+,16+,17+,18+,19+,20-,21+,22-,23+,24+,25+,26+,27+,28+,29-,30+,31+,32+,33-,34-,35-,37+/m0/s1
Topological polar surface area: 502.0
XLogP: -11.5
The molecule is a pyrrolizine alkaloid that is produced by several Jacobaea and Senecio species. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, a tertiary amino compound, a tertiary alcohol, a pyrrolizine alkaloid, an organic heterobicyclic compound, a spiro-epoxide and an enone.
IUPAC name: (1R,3'S,4S,6R,7R,11Z)-7-hydroxy-3',6,7,14-tetramethylspiro[2,9-dioxa-14-azabicyclo[9.5.1]heptadec-11-ene-4,2'-oxirane]-3,8,17-trione
SMILES: C[C@@H]1C[C@@]2(O[C@H]2C)C(=O)O[C@@H]2CCN(C)C/C=C(/COC(=O)[C@]1(C)O)C2=O
SELFIES: [C][C@@H1][C][C@@][Branch1][=Branch1][O][C@H1][Ring1][Ring1][C][C][=Branch1][C][=O][O][C@@H1][C][C][N][Branch1][C][C][C][/C][=C][Branch1][#C][/C][O][C][=Branch1][C][=O][C@][Ring2][Ring1][=Branch1][Branch1][C][C][O][C][Ring1][S][=O]
InChI: InChI=1S/C19H27NO7/c1-11-9-19(12(2)27-19)17(23)26-14-6-8-20(4)7-5-13(15(14)21)10-25-16(22)18(11,3)24/h5,11-12,14,24H,6-10H2,1-4H3/b13-5-/t11-,12+,14-,18-,19+/m1/s1
Topological polar surface area: 106.0
XLogP: 0.6
The molecule is an organophosphate oxoanion obtained by deprotonation of diphosphate OH groups of (-)-kolavenyl diphosphate; major species at pH 7.3. It is a conjugate base of a (-)-kolavenyl diphosphate. It is an enantiomer of a (+)-kolavenyl diphosphate(3-).
IUPAC name: [[(E)-5-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-2-enoxy]-oxidophosphoryl] phosphate
SMILES: CC1=CCC[C@@H]2[C@@](C)(CC/C(C)=C/COP(=O)([O-])OP(=O)([O-])[O-])[C@H](C)CC[C@@]12C
SELFIES: [C][C][=C][C][C][C@@H1][C@@][Branch1][C][C][Branch2][Ring1][#Branch2][C][C][/C][Branch1][C][C][=C][/C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][C][C][C][C][C@@][Ring2][Ring1][O][Ring2][Ring1][#Branch1][C]
InChI: InChI=1S/C20H36O7P2/c1-15(11-14-26-29(24,25)27-28(21,22)23)9-12-19(4)17(3)10-13-20(5)16(2)7-6-8-18(19)20/h7,11,17-18H,6,8-10,12-14H2,1-5H3,(H,24,25)(H2,21,22,23)/p-3/b15-11+/t17-,18-,19+,20+/m1/s1
Topological polar surface area: 122.0
XLogP: 3.6
The molecule is a sulfonamide consisting of hexanoic acid with a 4-aminobenzenesulfonamido group at its 6-position. It has a role as a hapten. It is a monocarboxylic acid and a sulfonamide.
IUPAC name: 6-[(4-aminophenyl)sulfonylamino]hexanoic acid
SMILES: Nc1ccc(S(=O)(=O)NCCCCCC(=O)O)cc1
SELFIES: [N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][=Branch1][C][=O][O][C][=C][Ring2][Ring1][C]
InChI: InChI=1S/C12H18N2O4S/c13-10-5-7-11(8-6-10)19(17,18)14-9-3-1-2-4-12(15)16/h5-8,14H,1-4,9,13H2,(H,15,16)
Topological polar surface area: 118.0
XLogP: 0.8
The molecule is a monohydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy and oxo groups at positions 3 and 7 respectively. It is a monohydroxy-5beta-cholanic acid and an oxo-5beta-cholanic acid. It is a conjugate acid of a 3beta-hydroxy-7-oxo-5beta-cholan-24-oate.
IUPAC name: (4R)-4-[(3S,5S,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4C[C@@H](O)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][=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][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C24H38O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-19,22,25H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,22+,23+,24-/m1/s1
Topological polar surface area: 74.6
XLogP: 4.6
The molecule is a seco-androstane that is 9,10-secoandrostane which is substituted by oxo groups at positions 9 and 17 and in which the A-ring is aromatic and bears a hydroxy group at position 3. It is a seco-androstane, a member of phenols and a cyclic ketone.
IUPAC name: (3aS,7aS)-4-[2-(5-hydroxy-2-methylphenyl)ethyl]-7a-methyl-2,3,3a,4,6,7-hexahydroindene-1,5-dione
SMILES: Cc1ccc(O)cc1CCC1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][C][=Branch1][C][=O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][N][Ring1][#Branch1]
InChI: InChI=1S/C19H24O3/c1-12-3-5-14(20)11-13(12)4-6-15-16-7-8-18(22)19(16,2)10-9-17(15)21/h3,5,11,15-16,20H,4,6-10H2,1-2H3/t15?,16-,19-/m0/s1
Topological polar surface area: 54.4
XLogP: 2.9
The molecule is a 2-oxo monocarboxylic acid that is the 2-oxo derivative of isovaleric acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a butyric acid. It is a conjugate acid of a 3-methyl-2-oxobutanoate. It is a tautomer of a 2-hydroxy-3-methyl-2-butenoic acid.
IUPAC name: 3-methyl-2-oxobutanoic acid
SMILES: CC(C)C(=O)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)
Topological polar surface area: 54.4
XLogP: 0.7
The molecule is a steroid sulfate oxoanion that is the conjugate base of epiandrosterone sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a mouse metabolite and a human metabolite. It is a conjugate base of an epiandrosterone sulfate.
IUPAC name: [(3S,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
SMILES: C[C@]12CC[C@H](OS(=O)(=O)[O-])C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C@@H1][Ring1][O][C][C][C@@H1][C@@H1][Ring1][#C][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/p-1/t12-,13-,14-,15-,16-,18-,19-/m0/s1
Topological polar surface area: 91.9
XLogP: 3.2
The molecule is a phenothiazine derivative in which the phenothiazine tricycle has a dimethylaminosulfonyl substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at N-10. It has a role as a phenothiazine antipsychotic drug. It is a member of phenothiazines, a N-alkylpiperazine, a N-methylpiperazine and a sulfonamide.
IUPAC name: N,N-dimethyl-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine-2-sulfonamide
SMILES: CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1
SELFIES: [C][N][C][C][N][Branch2][Ring2][#Branch1][C][C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][=N]
InChI: InChI=1S/C22H30N4O2S2/c1-23(2)30(27,28)18-9-10-22-20(17-18)26(19-7-4-5-8-21(19)29-22)12-6-11-25-15-13-24(3)14-16-25/h4-5,7-10,17H,6,11-16H2,1-3H3
Topological polar surface area: 80.8
XLogP: 3.7
The molecule is a glycosylmannose that is D-mannopyranose attached to a beta-D-mannopyranosyl group at position 4 via a glycosidic linkage. It has a role as a plant metabolite.
IUPAC name: (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)C(O)O[C@@H]2CO)[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][C][Branch1][C][O][O][C@@H1][Ring1][=Branch2][C][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)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9+,10-,11?,12+/m1/s1
Topological polar surface area: 190.0
XLogP: -4.7
The molecule is a ubiquinol in which the polyprenyl substituent is nonaprenyl. It has a role as a mammalian metabolite. It is an ubiquinol and a polyprenylhydroquinone.
IUPAC name: 2,3-dimethoxy-5-methyl-6-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]benzene-1,4-diol
SMILES: COc1c(O)c(C)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(O)c1OC
SELFIES: [C][O][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Branch2][Branch1][S][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][/C][=C][Branch1][C][\C][C][C][C][=C][Branch1][C][C][C][C][Branch1][C][O][=C][Ring2][Branch1][=Branch1][O][C]
InChI: InChI=1S/C54H84O4/c1-40(2)22-14-23-41(3)24-15-25-42(4)26-16-27-43(5)28-17-29-44(6)30-18-31-45(7)32-19-33-46(8)34-20-35-47(9)36-21-37-48(10)38-39-50-49(11)51(55)53(57-12)54(58-13)52(50)56/h22,24,26,28,30,32,34,36,38,55-56H,14-21,23,25,27,29,31,33,35,37,39H2,1-13H3/b41-24+,42-26+,43-28+,44-30+,45-32+,46-34+,47-36+,48-38+
Topological polar surface area: 58.9
XLogP: 18.3
The molecule is a secondary amino compound that is N-ethylisopropylamine in which a hydrogen of one of the isopropyl methyl groups has been replaced by a 3,4-methylenedioxyphenyl group. It is a member of benzodioxoles and a secondary amino compound.
IUPAC name: 1-(1,3-benzodioxol-5-yl)-N-ethylpropan-2-amine
SMILES: CCNC(C)Cc1ccc2c(c1)OCO2
SELFIES: [C][C][N][C][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1]
InChI: InChI=1S/C12H17NO2/c1-3-13-9(2)6-10-4-5-11-12(7-10)15-8-14-11/h4-5,7,9,13H,3,6,8H2,1-2H3
Topological polar surface area: 30.5
XLogP: 2.5
The molecule is a phenolate anion that is the conjugate base of 2',3,4,4',6'-pentahydroxychalcone, obtained by selective deprotonation of the phenolic hydroxy group at position 2'; major species at pH 7.3. It is a conjugate base of a 2',3,4,4',6'-pentahydroxychalcone.
IUPAC name: 2-hydroxy-4-[(E)-3-oxo-3-(2,4,6-trihydroxyphenyl)prop-1-enyl]phenolate
SMILES: O=C(/C=C/c1ccc(O)c(O)c1)c1c(O)cc([O-])cc1O
SELFIES: [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][C][=C][Branch1][C][O][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][O]
InChI: InChI=1S/C15H12O6/c16-9-6-13(20)15(14(21)7-9)11(18)4-2-8-1-3-10(17)12(19)5-8/h1-7,16-17,19-21H/p-1/b4-2+
Topological polar surface area: 121.0
XLogP: 3.1