introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a monocarboxylic acid anion that is the conjugate base of 1-methyl-4-imidazoleacetic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 1-methyl-4-imidazoleacetic acid.
IUPAC name: 2-(1-methylimidazol-4-yl)acetate
SMILES: Cn1cnc(CC(=O)[O-])c1
SELFIES: [C][N][C][=N][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2]
InChI: InChI=1S/C6H8N2O2/c1-8-3-5(7-4-8)2-6(9)10/h3-4H,2H2,1H3,(H,9,10)/p-1
Topological polar surface area: 58.0
XLogP: 0.2
The molecule is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 2 and 3, a methoxy group at position 6, a hydroxy group at position 7 and a 3,4-dihydroxy-5-methoxyphenyl group at position 1. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of tetralins, a member of catechols and a member of guaiacols.
IUPAC name: 5-[(1S,2S,3S)-7-hydroxy-6-methoxy-2,3-dimethyl-1,2,3,4-tetrahydronaphthalen-1-yl]-3-methoxybenzene-1,2-diol
SMILES: COc1cc2c(cc1O)[C@H](c1cc(O)c(O)c(OC)c1)[C@@H](C)[C@@H](C)C2
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][C@H1][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C@@H1][Branch1][C][C][C@@H1][Branch1][C][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H24O5/c1-10-5-12-7-17(24-3)15(21)9-14(12)19(11(10)2)13-6-16(22)20(23)18(8-13)25-4/h6-11,19,21-23H,5H2,1-4H3/t10-,11-,19-/m0/s1
Topological polar surface area: 79.2
XLogP: 4.1
The molecule is a steroidal acyl-CoA(4-) resulting from the removal of all four protons from the phosphate groups of chenodeoxycholoyl-CoA. Major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3alpha-hydroxy bile acid CoA thioester(4-). It is a conjugate base of a chenodeoxycholoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-[2-[(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]sulfanylethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
SMILES: C[C@H](CCC(=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-])[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]3CC[C@]12C
SELFIES: [C][C@H1][Branch2][#Branch1][=Branch2][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][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][C@][Ring2][Ring1][Ring2][Ring1][P][C]
InChI: InChI=1S/C45H74N7O19P3S/c1-24(27-7-8-28-34-29(11-14-45(27,28)5)44(4)13-10-26(53)18-25(44)19-30(34)54)6-9-33(56)75-17-16-47-32(55)12-15-48-41(59)38(58)43(2,3)21-68-74(65,66)71-73(63,64)67-20-31-37(70-72(60,61)62)36(57)42(69-31)52-23-51-35-39(46)49-22-50-40(35)52/h22-31,34,36-38,42,53-54,57-58H,6-21H2,1-5H3,(H,47,55)(H,48,59)(H,63,64)(H,65,66)(H2,46,49,50)(H2,60,61,62)/p-4/t24-,25+,26-,27-,28+,29+,30-,31-,34+,36-,37-,38+,42-,44+,45-/m1/s1
Topological polar surface area: 441.0
XLogP: -0.8
The molecule is a 17,18-EETeTr(1-) in which the epoxy group has (17R,18S)-configuration. It is a 17,18-EETeTr(1-) and an EpETE(1-). It is a conjugate base of a 17(R),18(S)-EETeTr.
IUPAC name: (5Z,8Z,11Z,14Z)-16-[(2R,3S)-3-ethyloxiran-2-yl]hexadeca-5,8,11,14-tetraenoate
SMILES: CC[C@@H]1O[C@@H]1C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C@@H1][O][C@@H1][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H30O3/c1-2-18-19(23-18)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-20(21)22/h3,5-6,8-9,11-12,14,18-19H,2,4,7,10,13,15-17H2,1H3,(H,21,22)/p-1/b5-3-,8-6-,11-9-,14-12-/t18-,19+/m0/s1
Topological polar surface area: 52.7
XLogP: 5.4
The molecule is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a QSY21 succinimidyl ester(1+).
IUPAC name: (2,5-dioxopyrrolidin-1-yl) 1-[2-[3-(1,3-dihydroisoindol-2-ium-2-ylidene)-6-(1,3-dihydroisoindol-2-yl)xanthen-9-yl]phenyl]sulfonylpiperidine-4-carboxylate;chloride
SMILES: O=C(ON1C(=O)CCC1=O)C1CCN(S(=O)(=O)c2ccccc2-c2c3ccc(N4Cc5ccccc5C4)cc3[o+]c3cc(N4Cc5ccccc5C4)ccc23)CC1.[Cl-]
SELFIES: [O][=C][Branch1][=N][O][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O][C][C][C][N][Branch2][=Branch1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][C][Ring1][#C][=O+1][C][=C][C][Branch1][=C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][S][Ring1][#C][C][C][Ring2][Ring2][#C].[Cl-1]
InChI: InChI=1S/C45H39N4O7S.ClH/c50-42-17-18-43(51)49(42)56-45(52)29-19-21-48(22-20-29)57(53,54)41-12-6-5-11-38(41)44-36-15-13-34(46-25-30-7-1-2-8-31(30)26-46)23-39(36)55-40-24-35(14-16-37(40)44)47-27-32-9-3-4-10-33(32)28-47;/h1-16,23-24,29H,17-22,25-28H2;1H/q+1;/p-1
Topological polar surface area: 125.0
The molecule is a member of the class of pryrazoles that is 4-amino-1H-pyrazole-3-carboxylic acid in which the primary amino group has been acylated by a 2,6-difluorobenzoyl group and in which the carboxylic acid has been converted to a carboxamide by formal condensation with the primary amino group of 4-aminopiperidine. It is a CDK1, CDK2 and CDK17 kinase inhibitor. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is a member of piperidines, a member of pyrazoles, a secondary carboxamide and a difluorobenzene.
IUPAC name: 4-[(2,6-difluorobenzoyl)amino]-N-piperidin-4-yl-1H-pyrazole-5-carboxamide
SMILES: O=C(NC1CCNCC1)c1n[nH]cc1N=C(O)c1c(F)cccc1F
SELFIES: [O][=C][Branch1][#Branch2][N][C][C][C][N][C][C][Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][N][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F]
InChI: InChI=1S/C16H17F2N5O2/c17-10-2-1-3-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-4-6-19-7-5-9/h1-3,8-9,19H,4-7H2,(H,20,23)(H,21,25)(H,22,24)
Topological polar surface area: 98.9
XLogP: 1.5
The molecule is a carotenoid ether that is spirilloxanthin carrying an oxo group at position 2 as well as two hydroxy group, both at position 2'. It is a carotenoid ether, a carotenone, a carotenol and a ketone hydrate. It derives from a spirilloxanthin.
IUPAC name: (4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-30,30-dihydroxy-2,31-dimethoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaen-3-one
SMILES: COC(C)(C)C(=O)/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)/C=C/C(O)(O)C(C)(C)OC
SELFIES: [C][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][C][=C][/C][=C][/C][Branch1][C][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][Branch1][C][O][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][C]
InChI: InChI=1S/C42H58O5/c1-33(21-15-23-35(3)25-17-27-37(5)29-30-39(43)40(7,8)46-11)19-13-14-20-34(2)22-16-24-36(4)26-18-28-38(6)31-32-42(44,45)41(9,10)47-12/h13-32,44-45H,1-12H3/b14-13+,21-15+,22-16+,25-17+,26-18+,30-29+,32-31+,33-19+,34-20+,35-23+,36-24+,37-27+,38-28+
Topological polar surface area: 76.0
XLogP: 11.2
The molecule is a cephalosporin bearing methyl and (2R)-2-amino-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a role as an antibacterial drug. It is a conjugate acid of a cefadroxil(1-).
IUPAC name: (6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILES: CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
SELFIES: [C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch1][N][=C][Branch1][C][O][C@H1][Branch1][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C@H1][Ring1][P][S][C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C16H17N3O5S/c1-7-6-25-15-11(14(22)19(15)12(7)16(23)24)18-13(21)10(17)8-2-4-9(20)5-3-8/h2-5,10-11,15,20H,6,17H2,1H3,(H,18,21)(H,23,24)/t10-,11-,15-/m1/s1
Topological polar surface area: 158.0
XLogP: -2.1
The molecule is a linear tetrasaccharide derivative consisting of a 6-O-[(2-aminoethoxy)(hydroxy)phosphoryl-alpha-D-mannose residue, two alpha-D-mannose residues and one beta-D-glucosamine residue, linked sequentially (1->2), (1->6) and (1->4), with the glucosamine residue linked glycosidically to a 6-sulfanylhexyl group. It is a tetrasaccharide derivative and a glycoside.
IUPAC name: 2-aminoethyl [(2R,3S,4S,5S,6R)-6-[(2S,3S,4S,5S,6R)-2-[[(2R,3S,4S,5S,6R)-6-[(2R,3S,4R,5R,6R)-5-amino-4-hydroxy-2-(hydroxymethyl)-6-(6-sulfanylhexoxy)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl hydrogen phosphate
SMILES: NCCOP(=O)(O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](N)[C@H](OCCCCCCS)O[C@@H]4CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O
SELFIES: [N][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@H1][Branch2][=Branch1][=Branch1][O][C@@H1][C@@H1][Branch2][Ring2][P][O][C][C@H1][O][C@H1][Branch2][Ring1][N][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][N][C@H1][Branch1][=Branch2][O][C][C][C][C][C][C][S][O][C@@H1][Ring1][S][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][O][O][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][#Branch1][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring2][P][O]
InChI: InChI=1S/C32H61N2O23PS/c33-5-7-50-58(46,47)51-12-16-20(39)23(42)26(45)31(55-16)57-28-24(43)18(37)13(9-35)52-32(28)49-11-15-19(38)22(41)25(44)30(54-15)56-27-14(10-36)53-29(17(34)21(27)40)48-6-3-1-2-4-8-59/h13-32,35-45,59H,1-12,33-34H2,(H,46,47)/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22+,23+,24+,25+,26+,27-,28+,29-,30-,31-,32+/m1/s1
Topological polar surface area: 405.0
XLogP: -10.8
The molecule is zwitterionic form of D-alanyl-D-serine arising from migration of a proton from the OH of the carboxy terminus to the amino terminus. It is a tautomer of a D-alanyl-D-serine.
IUPAC name: (2R)-2-[[(2R)-2-azaniumylpropanoyl]amino]-3-hydroxypropanoate
SMILES: C[C@@H](N)C(O)=N[C@H](CO)C(=O)O
SELFIES: [C][C@@H1][Branch1][C][N][C][Branch1][C][O][=N][C@H1][Branch1][Ring1][C][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H12N2O4/c1-3(7)5(10)8-4(2-9)6(11)12/h3-4,9H,2,7H2,1H3,(H,8,10)(H,11,12)/t3-,4-/m1/s1
Topological polar surface area: 117.0
XLogP: -3.7
The molecule is a steroid saponin that is (5alpha,6alpha,22R,25S)-6,22,26-trihydroxyfurostan-3-one in which the hydroxy group at position 6 has been converted into the beta-D-glucopyranosyl-(1->3)-alpha-L-rhamnoside derivative, while that at position 26 has been converted to its beta-D-glucoside. Torvoside H is a natural product found in the fruit of Solanum torvum which shows antiviral activity against herpes simplex virus type 1. It has a role as a metabolite and an antiviral agent. It is a steroid saponin, a disaccharide derivative, a cyclic hemiketal, a pentacyclic triterpenoid and a 3-oxo-5alpha-steroid.
IUPAC name: (1R,2S,4S,6R,7S,8R,9S,12S,13R,18S,19S)-19-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-hydroxy-7,9,13-trimethyl-6-[(3S)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-one
SMILES: C[C@@H](CC[C@@]1(O)O[C@H]2C[C@H]3[C@@H]4C[C@H](O[C@@H]5O[C@H](C)[C@@H](O)[C@H](O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@H]5O)[C@H]5CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2[C@@H]1C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][Branch2][#Branch1][N][C][C][C@@][Branch1][C][O][O][C@H1][C][C@H1][C@@H1][C][C@H1][Branch2][Ring2][Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@@H1][Branch1][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][C@H1][Ring2][Ring1][Ring1][O][C@H1][C][C][=Branch1][C][=O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring2][Ring1][P][C][C][C@][Ring2][Ring2][Branch1][Branch1][C][C][C@H1][Ring2][Ring2][=Branch2][C@@H1][Ring2][Ring2][=N][C][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/C45H74O18/c1-18(17-57-40-36(53)35(52)33(50)29(16-46)61-40)7-12-45(56)19(2)30-28(63-45)15-25-23-14-27(26-13-22(47)8-10-43(26,5)24(23)9-11-44(25,30)6)60-42-38(55)39(32(49)21(4)59-42)62-41-37(54)34(51)31(48)20(3)58-41/h18-21,23-42,46,48-56H,7-17H2,1-6H3/t18-,19-,20-,21+,23+,24-,25-,26+,27-,28-,29+,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40+,41-,42-,43+,44-,45+/m0/s1
Topological polar surface area: 284.0
XLogP: 0.0
The molecule is a member of the class of tetralins that is tetralin in which oxo groups replace the hydrogens at positions 1, 2, 3, and 4. It is a member of tetralins and an aromatic ketone.
IUPAC name: naphthalene-1,2,3,4-tetrone
SMILES: O=c1c(=O)c(=O)c2ccccc2c1=O
SELFIES: [O][=C][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O]
InChI: InChI=1S/C10H4O4/c11-7-5-3-1-2-4-6(5)8(12)10(14)9(7)13/h1-4H
Topological polar surface area: 68.3
XLogP: 0.8
The molecule is a pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 14, with an alpha-methyl substituent at position 13 and a double bond between positions 14 and 15. It has a role as a metabolite. It is a pentacyclic triterpenoid and a secondary alcohol.
IUPAC name: (3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
SMILES: CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1
SELFIES: [C][C][Branch1][C][C][C][C][C@][Branch1][C][C][C][C][=C][C@][Branch1][C][C][C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][#C][C][C][C@@][Ring2][Ring1][Ring1][Branch1][C][C][C@@H1][Ring2][Ring1][=Branch2][C][Ring2][Ring1][=C]
InChI: InChI=1S/C30H50O/c1-25(2)17-18-27(5)13-9-21-29(7)14-10-20-26(3,4)24(31)12-16-28(20,6)22(29)11-15-30(21,8)23(27)19-25/h9,20,22-24,31H,10-19H2,1-8H3/t20-,22+,23+,24-,27-,28-,29-,30+/m0/s1
Topological polar surface area: 20.2
XLogP: 9.3
The molecule is a lysophosphatidylcholine 16:0 in which a hexadecanoyl (palmitoyl) group is attached to the glycero moiety at position 1. It has a role as a mouse metabolite. It is a lysophosphatidylcholine 16:0 and a 1-O-acyl-sn-glycero-3-phosphocholine.
IUPAC name: [(2R)-3-hexadecanoyloxy-2-hydroxypropyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)([O-])OCC[N+](C)(C)C
SELFIES: [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-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)30-21-23(26)22-32-33(28,29)31-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1
Topological polar surface area: 105.0
XLogP: 5.6
The molecule is an imidazole-4-carboxylic acid compound having an amino substituent at the 5-position. It is an imidazole-4-carboxylic acid and an aminoimidazole.
IUPAC name: 4-amino-1H-imidazole-5-carboxylic acid
SMILES: Nc1[nH]cnc1C(=O)O
SELFIES: [N][C][NH1][C][=N][C][=Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H5N3O2/c5-3-2(4(8)9)6-1-7-3/h1H,5H2,(H,6,7)(H,8,9)
Topological polar surface area: 92.0
XLogP: 0.1
The molecule is an organic heteropentacyclic compound that is 6H-furo[3,2-c]xanthen-6-one substituted by hydroxy groups at positions 7 and 10 and a 2-methylbut-3-en-2-yl group at position 8. Isolated from the woods of Garcinia subelliptica, it exhibits antioxidant activity. It has a role as a metabolite and an antioxidant. It is a cyclic ether, a cyclic ketone, an organic heterotetracyclic compound and a polyphenol.
IUPAC name: 7,10-dihydroxy-8-(2-methylbut-3-en-2-yl)furo[3,2-c]xanthen-6-one
SMILES: C=CC(C)(C)c1cc(O)c2oc3c(ccc4ccoc43)c(=O)c2c1O
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][C][O][=C][O][C][=C][Branch1][N][C][=C][C][C][=C][O][C][=Ring1][Branch1][Ring1][=Branch2][C][=Branch1][C][=O][C][Ring1][=C][=C][Ring2][Ring1][Ring1][O]
InChI: InChI=1S/C20H16O5/c1-4-20(2,3)12-9-13(21)19-14(16(12)23)15(22)11-6-5-10-7-8-24-17(10)18(11)25-19/h4-9,21,23H,1H2,2-3H3
Topological polar surface area: 79.9
XLogP: 5.2
The molecule is a guaiane sesquiterpenoid that is guaia-10(15),11-diene substituted by a alpha-hydroperoxy group at position 1. Isolated from Pogostemon cablin, it exhibits trypanocidal activity. It has a role as a metabolite and a trypanocidal drug. It is a guaiane sesquiterpenoid and a peroxol.
IUPAC name: (3S,3aS,5R,8aS)-8a-hydroperoxy-3-methyl-8-methylidene-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroazulene
SMILES: C=C(C)[C@@H]1CCC(=C)[C@]2(OO)CC[C@H](C)[C@@H]2C1
SELFIES: [C][=C][Branch1][C][C][C@@H1][C][C][C][=Branch1][C][=C][C@][Branch1][Ring1][O][O][C][C][C@H1][Branch1][C][C][C@@H1][Ring1][Branch2][C][Ring1][=C]
InChI: InChI=1S/C15H24O2/c1-10(2)13-6-5-12(4)15(17-16)8-7-11(3)14(15)9-13/h11,13-14,16H,1,4-9H2,2-3H3/t11-,13+,14-,15+/m0/s1
Topological polar surface area: 29.5
XLogP: 3.7
The molecule is pentane substituted at the 2- and 3-positions by oxo groups, at the 4- and 5-positions by hydroxy groups and with S stereoconfiguration at C-4. It has a role as an Escherichia coli metabolite. It is an alpha-diketone and a secondary alpha-hydroxy ketone.
IUPAC name: (4S)-4,5-dihydroxypentane-2,3-dione
SMILES: CC(=O)C(=O)[C@@H](O)CO
SELFIES: [C][C][=Branch1][C][=O][C][=Branch1][C][=O][C@@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C5H8O4/c1-3(7)5(9)4(8)2-6/h4,6,8H,2H2,1H3/t4-/m0/s1
Topological polar surface area: 74.6
XLogP: -1.7
The molecule is an N-(1-benzylpyrrolidin-3-yl)-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine in which the chiral centre has R configuration. Both enantiomers act as fatty acid synthase inhibitors, although the (S)-enantiomer was found to be more than 4 times as active as the (R)-enantiomer. It has a role as a fatty acid synthesis inhibitor and an EC 2.3.1.85 (fatty acid synthase) inhibitor. It is an enantiomer of a (S)-Fasnall.
IUPAC name: N-[(3R)-1-benzylpyrrolidin-3-yl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-amine
SMILES: Cc1sc2ncnc(N[C@@H]3CCN(Cc4ccccc4)C3)c2c1C
SELFIES: [C][C][S][C][=N][C][=N][C][Branch2][Ring1][Ring2][N][C@@H1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][Ring1][C][=Ring2][Ring1][=Branch1][C]
InChI: InChI=1S/C19H22N4S/c1-13-14(2)24-19-17(13)18(20-12-21-19)22-16-8-9-23(11-16)10-15-6-4-3-5-7-15/h3-7,12,16H,8-11H2,1-2H3,(H,20,21,22)/t16-/m1/s1
Topological polar surface area: 69.3
XLogP: 4.4
The molecule is an indole alkaloid that is tryprostatin A substituted by an oxo substituent at position 18. Isolated from Aspergillus sydowii, it exhibits cytotoxicity. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is an indole alkaloid, a member of indoles, a pyrrolopyrazine, a dipeptide, an aromatic ether, an enone and an aromatic ketone. It derives from a brevianamide F.
IUPAC name: (3S,8aS)-3-[[6-methoxy-2-(3-methylbut-2-enoyl)-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES: COc1ccc2c(C[C@@H]3N=C(O)[C@@H]4CCCN4C3=O)c(C(=O)C=C(C)C)[nH]c2c1
SELFIES: [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C@@H1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring1][#Branch2][=O][=C][Branch1][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][NH1][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O]
InChI: InChI=1S/C22H25N3O4/c1-12(2)9-19(26)20-15(14-7-6-13(29-3)10-16(14)23-20)11-17-22(28)25-8-4-5-18(25)21(27)24-17/h6-7,9-10,17-18,23H,4-5,8,11H2,1-3H3,(H,24,27)/t17-,18-/m0/s1
Topological polar surface area: 91.5
XLogP: 2.9
The molecule is a 2,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-chromen-4-one that has (R) configuration. It has a role as a plant metabolite. It derives from a (R)-naringenin. It is an enantiomer of a (2S)-2-hydroxynaringenin.
IUPAC name: (2R)-2,5,7-trihydroxy-2-(4-hydroxyphenyl)-3H-chromen-4-one
SMILES: O=C1C[C@](O)(c2ccc(O)cc2)Oc2cc(O)cc(O)c21
SELFIES: [O][=C][C][C@][Branch1][C][O][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][Ring2][Ring1][Ring2]
InChI: InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)15(20)7-12(19)14-11(18)5-10(17)6-13(14)21-15/h1-6,16-18,20H,7H2/t15-/m1/s1
Topological polar surface area: 107.0
XLogP: 1.6
The molecule is the (2R) diastereomers of fluvalinate. A synthetic pyrethroid insecticide, it is used to control varroa mites in honey bee colonies. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide.
IUPAC name: [cyano-(3-phenoxyphenyl)methyl] (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoate
SMILES: CC(C)[C@@H](Nc1ccc(C(F)(F)F)cc1Cl)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N]
InChI: InChI=1S/C26H22ClF3N2O3/c1-16(2)24(32-22-12-11-18(14-21(22)27)26(28,29)30)25(33)35-23(15-31)17-7-6-10-20(13-17)34-19-8-4-3-5-9-19/h3-14,16,23-24,32H,1-2H3/t23?,24-/m1/s1
Topological polar surface area: 71.4
XLogP: 7.7
The molecule is the D-enantiomer of leucine. It has a role as a bacterial metabolite and a Saccharomyces cerevisiae metabolite. It is a leucine and a D-alpha-amino acid. It is a conjugate base of a D-leucinium. It is a conjugate acid of a D-leucinate. It is an enantiomer of a L-leucine. It is a tautomer of a D-leucine zwitterion.
IUPAC name: (2R)-2-amino-4-methylpentanoic acid
SMILES: CC(C)C[C@@H](N)C(=O)O
SELFIES: [C][C][Branch1][C][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1
Topological polar surface area: 63.3
XLogP: -1.5
The molecule is a polyether composed of eight propylene glycol units capped at both ends by methoxyethyl and 2-aminopropyl groups (PBD entry:1NGX). It has a role as an epitope.
IUPAC name: (2S)-1-[(2R)-2-[(2R)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[(2R)-2-[(2S)-2-(2-methoxyethoxy)propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propan-2-amine
SMILES: COCCO[C@@H](C)CO[C@H](C)CO[C@H](C)CO[C@H](C)CO[C@@H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC[C@H](C)N
SELFIES: [C][O][C][C][O][C@@H1][Branch1][C][C][C][O][C@H1][Branch1][C][C][C][O][C@H1][Branch1][C][C][C][O][C@H1][Branch1][C][C][C][O][C@@H1][Branch1][C][C][C][O][C@@H1][Branch1][C][C][C][O][C@H1][Branch1][C][C][C][O][C@H1][Branch1][C][C][C][O][C][C@H1][Branch1][C][C][N]
InChI: InChI=1S/C30H63NO10/c1-22(31)13-33-14-23(2)35-16-25(4)37-18-27(6)39-20-29(8)41-21-30(9)40-19-28(7)38-17-26(5)36-15-24(3)34-12-11-32-10/h22-30H,11-21,31H2,1-10H3/t22-,23+,24-,25+,26+,27-,28+,29-,30+/m0/s1
Topological polar surface area: 118.0
XLogP: 1.7
The molecule is a dicarboxylic acid monoamide that is formally derived from glutaric acid by conversion of one of the two carboxylic acid groups to the corresponding amide. It derives from a glutaric acid. It is a conjugate acid of a glutaramate.
IUPAC name: 5-amino-5-oxopentanoic acid
SMILES: N=C(O)CCCC(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H9NO3/c6-4(7)2-1-3-5(8)9/h1-3H2,(H2,6,7)(H,8,9)
Topological polar surface area: 80.4
XLogP: -0.9