introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a tetracycline used for treatment of infections caused by a variety of Gram positive and Gram negative microorganisms including Mycoplasma pneumoniae, Pasteurella pestis, Escherichia coli, Haemophilus influenzae (respiratory infections), and Diplococcus pneumoniae. It has a role as an antibacterial drug, a protein synthesis inhibitor, an antimicrobial agent, an anti-inflammatory drug and a bacterial metabolite. It is a tautomer of an oxytetracycline zwitterion.
IUPAC name: (4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide
SMILES: CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12
SELFIES: [C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C@H1][Ring1][=C][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31)/t12-,13-,14+,17+,21-,22+/m1/s1
Topological polar surface area: 202.0
XLogP: -1.6
The molecule is a quadruply-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of alpha-D-glucose 1,6-bisphosphate; major species at pH 7.3. It has a role as an Escherichia coli metabolite and a human metabolite. It is a conjugate base of an alpha-D-glucose 1,6-bisphosphate.
IUPAC name: [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonatooxymethyl)oxan-2-yl] phosphate
SMILES: O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O-1][Branch1][C][O-1][O][C][C@H1][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][=N][O]
InChI: InChI=1S/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/p-4/t2-,3-,4+,5-,6-/m1/s1
Topological polar surface area: 215.0
XLogP: -5.7
The molecule is an organic cation that is phenothiazin-5-ium substituted by dimethylamino groups at positions 3 and 7 as well as a nitro group at position 4. The chloride salt is the histological dye 'methylene green'.
IUPAC name: [7-(dimethylamino)-4-nitrophenothiazin-3-ylidene]-dimethylazanium
SMILES: CN(C)c1ccc2nc3ccc(N(C)C)c([N+](=O)[O-])c3[s+]c2c1
SELFIES: [C][N][Branch1][C][C][C][=C][C][=C][N][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Ring1][N][=S+1][C][Ring1][S][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H17N4O2S/c1-18(2)10-5-6-11-14(9-10)23-16-12(17-11)7-8-13(19(3)4)15(16)20(21)22/h5-9H,1-4H3/q+1
Topological polar surface area: 89.7
XLogP: 2.3
The molecule is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a N-methyl-2-sulfanylacetamide.
IUPAC name: 2-dimethoxyphosphorylsulfanyl-N-methylacetamide
SMILES: CN=C(O)CSP(=O)(OC)OC
SELFIES: [C][N][=C][Branch1][C][O][C][S][P][=Branch1][C][=O][Branch1][Ring1][O][C][O][C]
InChI: InChI=1S/C5H12NO4PS/c1-6-5(7)4-12-11(8,9-2)10-3/h4H2,1-3H3,(H,6,7)
Topological polar surface area: 89.9
XLogP: -0.9
The molecule is a quercetin O-glycoside that consists of quercetin substituted by a alpha-L-rhamnopyranosyl(1->6)-beta-D-galactopyranosyl residue at position 7 via a glycosidic linkage. Isolated from Grevillea, it exhibits antimalarial activity. It has a role as a metabolite and an antimalarial. It is a disaccharide derivative and a quercetin O-glycoside.
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c3)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Branch1][#C][O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring1][S][=C][Ring2][Ring1][Branch1][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][=Branch2][O]
InChI: InChI=1S/C27H30O16/c1-8-17(31)20(34)23(37)26(40-8)39-7-15-18(32)21(35)24(38)27(43-15)41-10-5-13(30)16-14(6-10)42-25(22(36)19(16)33)9-2-3-11(28)12(29)4-9/h2-6,8,15,17-18,20-21,23-24,26-32,34-38H,7H2,1H3/t8-,15+,17-,18-,20+,21-,23+,24+,26+,27+/m0/s1
Topological polar surface area: 266.0
XLogP: -1.3
The molecule is a tetracyclic triterpenoid sapogenin (isolated from ginseng and notoginseng) that is that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions and in which a double bond has been introduced at the 24-25 position. It has a role as a metabolite. It is a tetracyclic triterpenoid, a sapogenin, a 3beta-hydroxy steroid, a 12beta-hydroxy steroid, a 6alpha-hydroxy steroid and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from a hydride of a dammarane.
IUPAC name: (3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6,12-triol
SMILES: CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@]12C
SELFIES: [C][C][Branch1][C][C][=C][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][C][C][C@][Branch1][C][C][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][O][C][C@@H1][C@@][Branch1][C][C][C][C][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C@@H1][Ring1][#Branch2][C@@H1][Branch1][C][O][C][C@][Ring1][#C][Ring2][Ring1][Branch1][C]
InChI: InChI=1S/C30H52O4/c1-18(2)10-9-13-30(8,34)19-11-15-28(6)24(19)20(31)16-22-27(5)14-12-23(33)26(3,4)25(27)21(32)17-29(22,28)7/h10,19-25,31-34H,9,11-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25-,27+,28+,29+,30-/m0/s1
Topological polar surface area: 80.9
XLogP: 5.9
The molecule is a tricarboxylic acid anion obtained by removal of two protons from ethylenediaminetriacetic acid. It is a conjugate base of an ethylenediaminetriacetic acid.
IUPAC name: 2-[2-[bis(carboxylatomethyl)azaniumyl]ethylamino]acetate
SMILES: O=C([O-])CNCCN(CC(=O)[O-])CC(=O)O
SELFIES: [O][=C][Branch1][C][O-1][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C8H14N2O6/c11-6(12)3-9-1-2-10(4-7(13)14)5-8(15)16/h9H,1-5H2,(H,11,12)(H,13,14)(H,15,16)/p-2
Topological polar surface area: 137.0
XLogP: -4.0
The molecule is a dihydroagarofuran sesquiterpenoid that consists of dihydroagarofuran substituted by a acetyloxy group at position 2, benzyloxy groups at positions 6, 9 and 15 and a hydroxy group at position 1. It is isolated from the roots of Microtropis fokienensis and exhibits antitubercular activity It has a role as a metabolite and an antitubercular agent. It is an acetate ester, a secondary alcohol, a benzoate ester, a bridged compound, a dihydroagarofuran sesquiterpenoid and an organic heterotricyclic compound.
IUPAC name: [(1S,2R,4S,5R,6S,7S,9R,12R)-4-acetyloxy-7,12-dibenzoyloxy-5-hydroxy-2,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-6-yl]methyl benzoate
SMILES: CC(=O)O[C@H]1C[C@@H](C)[C@]23OC(C)(C)[C@H](C[C@H](OC(=O)c4ccccc4)[C@]2(COC(=O)c2ccccc2)[C@H]1O)[C@H]3OC(=O)c1ccccc1
SELFIES: [C][C][=Branch1][C][=O][O][C@H1][C][C@@H1][Branch1][C][C][C@][O][C][Branch1][C][C][Branch1][C][C][C@H1][Branch2][Ring2][O][C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring2][Ring1][C][Branch1][#C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring2][Ring1][P][O][C@H1][Ring2][Ring1][#C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/C38H40O10/c1-23-20-29(45-24(2)39)31(40)37(22-44-33(41)25-14-8-5-9-15-25)30(46-34(42)26-16-10-6-11-17-26)21-28-32(38(23,37)48-36(28,3)4)47-35(43)27-18-12-7-13-19-27/h5-19,23,28-32,40H,20-22H2,1-4H3/t23-,28-,29+,30+,31+,32-,37-,38-/m1/s1
Topological polar surface area: 135.0
XLogP: 5.9
The molecule is the cyclic form of dithioerythritol. It is an organic disulfide and a member of dithianes. It derives from a hydride of a 1,2-dithiane.
IUPAC name: (4R,5S)-dithiane-4,5-diol
SMILES: O[C@@H]1CSSC[C@@H]1O
SELFIES: [O][C@@H1][C][S][S][C][C@@H1][Ring1][=Branch1][O]
InChI: InChI=1S/C4H8O2S2/c5-3-1-7-8-2-4(3)6/h3-6H,1-2H2/t3-,4+
Topological polar surface area: 91.1
XLogP: -0.6
The molecule is an alkyl cinnamate obtained by the formal condensation of the carboxy group of 3,4,5-trimethoxycinnamic acid with methanol. It is a member of methoxybenzenes and an alkyl cinnamate.
IUPAC name: methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
SMILES: COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1
SELFIES: [C][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N]
InChI: InChI=1S/C13H16O5/c1-15-10-7-9(5-6-12(14)17-3)8-11(16-2)13(10)18-4/h5-8H,1-4H3/b6-5+
Topological polar surface area: 54.0
XLogP: 2.1
The molecule is an ammonium ion resulting from the protonation of the tertiary amino group of (+)-minovincinine. The major species at pH 7.3. It is an indole alkaloid cation and an ammonium ion derivative. It is a conjugate acid of a (+)-minovincinine. It is an enantiomer of a (-)-minovincinine(1+).
IUPAC name: methyl (1S,12S,19S)-12-[(1S)-1-hydroxyethyl]-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9-tetraene-10-carboxylate
SMILES: COC(=O)C1=C2[NH2+]c3ccccc3[C@]23CCN2CCC[C@]([C@H](C)O)(C1)[C@@H]23
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][NH2+1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C][C][N][C][C][C][C@][Branch1][=Branch1][C@H1][Branch1][C][C][O][Branch1][Branch1][C][Ring2][Ring1][Branch1][C@@H1][Ring1][#Branch2][Ring1][=N]
InChI: InChI=1S/C21H26N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-4,6-7,13,19,22,24H,5,8-12H2,1-2H3/p+1/t13-,19+,20+,21+/m0/s1
Topological polar surface area: 63.0
XLogP: 2.3
The molecule is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), a very long-chain acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of a (9Z,12Z,15Z,18Z)-tetracosatetraenoyl-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-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]sulfanylethylamino]propyl]amino]butoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCC(=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][=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/C45H74N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-36(54)73-29-28-47-35(53)26-27-48-43(57)40(56)45(2,3)31-66-72(63,64)69-71(61,62)65-30-34-39(68-70(58,59)60)38(55)44(67-34)52-33-51-37-41(46)49-32-50-42(37)52/h8-9,11-12,14-15,17-18,32-34,38-40,44,55-56H,4-7,10,13,16,19-31H2,1-3H3,(H,47,53)(H,48,57)(H,61,62)(H,63,64)(H2,46,49,50)(H2,58,59,60)/p-4/b9-8-,12-11-,15-14-,18-17-/t34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 400.0
XLogP: 2.7
The molecule is the reduced 1,5-dihydro form of flavin mononucleotide. It has a role as an Escherichia coli metabolite and a cofactor. It is a conjugate acid of a FMNH2(2-) and a FMNH2(3-).
IUPAC name: [(2R,3S,4S)-5-(7,8-dimethyl-2,4-dioxo-1,5-dihydrobenzo[g]pteridin-10-yl)-2,3,4-trihydroxypentyl] dihydrogen phosphate
SMILES: Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1nc(O)nc(O)c1N2
SELFIES: [C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][=N][C][Branch1][C][O][=N][C][Branch1][C][O][=C][Ring1][Branch2][N][Ring2][Ring1][N]
InChI: InChI=1S/C17H23N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,18,22-24H,5-6H2,1-2H3,(H2,27,28,29)(H2,19,20,25,26)/t11-,12+,14-/m0/s1
Topological polar surface area: 201.0
XLogP: -2.3
The molecule is a phenolate anion obtained by deprotonation of the 2-hydroxy group of norsolorinic acid anthrone. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a norsolorinic acid anthrone.
IUPAC name: 2-hexanoyl-3,6,8-trihydroxy-9-oxo-10H-anthracen-1-olate
SMILES: CCCCCC(=O)c1c(O)cc2c(c1O)C(=O)c1c(O)cc([O-])cc1C2
SELFIES: [C][C][C][C][C][C][=Branch1][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][C][=C][Branch1][C][O-1][C][=C][Ring1][Branch2][C][Ring1][#C]
InChI: InChI=1S/C20H20O6/c1-2-3-4-5-13(22)18-14(23)8-11-6-10-7-12(21)9-15(24)16(10)19(25)17(11)20(18)26/h7-9,21,23-24,26H,2-6H2,1H3/p-1
Topological polar surface area: 118.0
XLogP: 5.3
The molecule is a 1,2-diacyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-octadecanoyl-2-(9Z)-hexadecenoyl-sn-glycero-3-phosphate.
IUPAC name: [(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-octadecanoyloxypropyl] phosphate
SMILES: CCCCCC/C=C\CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])[O-]
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C37H71O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h14,16,35H,3-13,15,17-34H2,1-2H3,(H2,40,41,42)/p-2/b16-14-/t35-/m1/s1
Topological polar surface area: 125.0
XLogP: 12.9
The molecule is an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of nonadecanoyl-CoA. It is a saturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a nonadecanoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-(2-nonadecanoylsulfanylethylamino)-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCCCCCCCCCCCCCCC(=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][=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/C40H72N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-31(49)68-24-23-42-30(48)21-22-43-38(52)35(51)40(2,3)26-61-67(58,59)64-66(56,57)60-25-29-34(63-65(53,54)55)33(50)39(62-29)47-28-46-32-36(41)44-27-45-37(32)47/h27-29,33-35,39,50-51H,4-26H2,1-3H3,(H,42,48)(H,43,52)(H,56,57)(H,58,59)(H2,41,44,45)(H2,53,54,55)/p-4/t29-,33-,34-,35+,39-/m1/s1
Topological polar surface area: 400.0
XLogP: 3.0
The molecule is an artemoin in which the two hydroxy groups on the C-30 side-chain are located at positions 19 and 20. It has a role as a mouse metabolite, a plant metabolite and a rat metabolite.
IUPAC name: 4-(19,20-dihydroxytriacontyl)-2-methyl-2H-furan-5-one
SMILES: CCCCCCCCCCC(O)C(O)CCCCCCCCCCCCCCCCCCC1=CC(C)OC1=O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][C][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=C][C][Branch1][C][C][O][C][Ring1][=Branch1][=O]
InChI: InChI=1S/C35H66O4/c1-3-4-5-6-7-19-22-25-28-33(36)34(37)29-26-23-20-17-15-13-11-9-8-10-12-14-16-18-21-24-27-32-30-31(2)39-35(32)38/h30-31,33-34,36-37H,3-29H2,1-2H3
Topological polar surface area: 66.8
XLogP: 13.5
The molecule is a pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium hypoglaucum. It has a role as a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a diol. It derives from a hydride of an oleanane.
IUPAC name: (2S,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-4,10-dihydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carboxylic acid
SMILES: CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@](C)(C(=O)O)C[C@H](O)[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
SELFIES: [C][C][Branch1][C][C][C@@H1][Branch1][C][O][C][C][C@][Branch1][C][C][C@H1][C][C][=C][C@@H1][C][C@][Branch1][C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@H1][Branch1][C][O][C@][Ring1][O][Branch1][C][C][C][C][C@@][Ring1][S][Branch1][C][C][C@][Ring2][Ring1][Branch1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][P][Ring2][Ring1][O]
InChI: InChI=1S/C30H48O4/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3,24(33)34)17-23(32)27(19,4)14-15-29(18,30)6/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23-,26-,27+,28-,29+,30+/m0/s1
Topological polar surface area: 77.8
XLogP: 6.1
The molecule is a hepoxilin A3 anion that is the conjugate base of (8S)-hepoxilin A3, obtained by deprotonation of the carboxylic acid group; major species at pH 7.3. It is a conjugate base of an (8S)-hepoxilin A3.
IUPAC name: (5Z,8S,9E)-8-hydroxy-10-[(2S,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,9-dienoate
SMILES: CCCCC/C=C\C[C@@H]1O[C@H]1/C=C/[C@@H](O)C/C=C\CCCC(=O)[O-]
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][O][C@H1][Ring1][Ring1][/C][=C][/C@@H1][Branch1][C][O][C][/C][=C][\C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C20H32O4/c1-2-3-4-5-6-10-13-18-19(24-18)16-15-17(21)12-9-7-8-11-14-20(22)23/h6-7,9-10,15-19,21H,2-5,8,11-14H2,1H3,(H,22,23)/p-1/b9-7-,10-6-,16-15+/t17-,18-,19-/m0/s1
Topological polar surface area: 72.9
XLogP: 4.7
The molecule is a biladiene that is a homologue of bilirubin IXalpha (vinyl groups reduced to ethyl), a natural product of heme catabolism and the primary pigment of bile acid.
IUPAC name: 3-[2-[[3-(2-carboxyethyl)-5-[(Z)-(3-ethyl-4-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid
SMILES: CCC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\N=C(O)C(C)=C4CC)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N=C1O
SELFIES: [C][C][C][=C][Branch1][C][C][/C][=Branch2][Branch1][O][=C][/C][NH1][C][Branch2][Ring2][Branch1][C][C][NH1][C][Branch1][P][/C][=C][\N][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Branch1][C][C][C][=Ring1][S][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][S][C][N][=C][Ring2][Ring2][Branch2][O]
InChI: InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h13-14,34-35H,7-12,15H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b26-13-,27-14-
Topological polar surface area: 164.0
XLogP: 2.9
The molecule is a member of the class of pyridines that is pyridine which is substituted at positions 2 and 5 by o-(tetrazol-5-yl)phenyl and (3,5-dibutyl-1,2,4-triazol-1-yl)methyl groups, respectively. It is a nonpeptide antagonist of angiotensin II, type 1 (AT1) receptors, used for the treatment of hypertension. It has a role as an angiotensin receptor antagonist and an antihypertensive agent. It is a member of tetrazoles, a member of pyridines, a member of triazoles and a member of benzenes.
IUPAC name: 5-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]-2-[2-(2H-tetrazol-5-yl)phenyl]pyridine
SMILES: CCCCc1nc(CCCC)n(Cc2ccc(-c3ccccc3-c3nn[nH]n3)nc2)n1
SELFIES: [C][C][C][C][C][N][=C][Branch1][Branch1][C][C][C][C][N][Branch2][Ring1][O][C][C][=C][C][=C][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=N][NH1][N][=Ring1][Branch1][N][=C][Ring1][P][N][=Ring2][Ring1][O]
InChI: InChI=1S/C23H28N8/c1-3-5-11-21-25-22(12-6-4-2)31(28-21)16-17-13-14-20(24-15-17)18-9-7-8-10-19(18)23-26-29-30-27-23/h7-10,13-15H,3-6,11-12,16H2,1-2H3,(H,26,27,29,30)
Topological polar surface area: 98.1
XLogP: 4.9
The molecule is a monocarboxylic acid anion that is the conjugate base of ent-kaur-16-en-19-oic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an ent-kaur-16-en-19-oic acid.
IUPAC name: (1S,4S,5R,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
SMILES: C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)[O-])[C@@H]2CC[C@@H]1C3
SELFIES: [C][=C][C][C@@][C][C][C@H1][C@@][Branch1][C][C][Branch1][#C][C][C][C][C@@][Ring1][#Branch1][Branch1][C][C][C][=Branch1][C][=O][O-1][C@@H1][Ring1][#C][C][C][C@@H1][Ring2][Ring1][Ring2][C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C20H30O2/c1-13-11-20-10-7-15-18(2,16(20)6-5-14(13)12-20)8-4-9-19(15,3)17(21)22/h14-16H,1,4-12H2,2-3H3,(H,21,22)/p-1/t14-,15+,16+,18-,19-,20-/m1/s1
Topological polar surface area: 40.1
XLogP: 6.1
The molecule is a dicarboxylic acid monoester comprising succinic acid having an oxo group at the 2-position and the methyl ester at the 4-position. It derives from an oxaloacetic acid. It is a conjugate acid of an oxaloacetate 4-methyl ester.
IUPAC name: 4-methoxy-2,4-dioxobutanoic acid
SMILES: COC(=O)CC(=O)C(=O)O
SELFIES: [C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C5H6O5/c1-10-4(7)2-3(6)5(8)9/h2H2,1H3,(H,8,9)
Topological polar surface area: 80.7
XLogP: -0.3
The molecule is the mono(2-ethylhexyl) ester of benzene-1,2-dicarboxylic acid. It derives from a 2-ethylhexan-1-ol. It is a conjugate acid of a mono(2-ethylhexyl) phthalate(1-).
IUPAC name: 2-(2-ethylhexoxycarbonyl)benzoic acid
SMILES: CCCCC(CC)COC(=O)c1ccccc1C(=O)O
SELFIES: [C][C][C][C][C][Branch1][Ring1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)
Topological polar surface area: 63.6
XLogP: 4.0
The molecule is an insecticide alkaloid isolated from South American plant Ryania speciosa. It has a role as a ryanodine receptor modulator and a phytogenic insecticide. It is an alkaloid and a cyclic hemiketal.
IUPAC name: [(1R,2R,3S,6S,7S,9S,10R,11S,12R,13S,14R)-2,6,9,11,13,14-hexahydroxy-3,7,10-trimethyl-11-propan-2-yl-15-oxapentacyclo[7.5.1.01,6.07,13.010,14]pentadecan-12-yl] 1H-pyrrole-2-carboxylate
SMILES: CC(C)[C@@]1(O)[C@@H](OC(=O)c2ccc[nH]2)[C@@]2(O)[C@@]3(C)C[C@]4(O)O[C@@]5([C@H](O)[C@@H](C)CC[C@]35O)[C@@]2(O)[C@@]14C
SELFIES: [C][C][Branch1][C][C][C@@][Branch1][C][O][C@@H1][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C@@][Branch1][C][O][C@@][Branch1][C][C][C][C@][Branch1][C][O][O][C@@][Branch1][P][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C][C][C@][Ring1][=C][Ring1][Branch2][O][C@@][Ring2][Ring1][C][Branch1][C][O][C@@][Ring2][Ring1][#C][Ring1][#C][C]
InChI: InChI=1S/C25H35NO9/c1-12(2)22(31)17(34-16(28)14-7-6-10-26-14)23(32)18(4)11-21(30)19(22,5)25(23,33)24(35-21)15(27)13(3)8-9-20(18,24)29/h6-7,10,12-13,15,17,26-27,29-33H,8-9,11H2,1-5H3/t13-,15+,17+,18-,19+,20-,21-,22+,23+,24+,25+/m0/s1
Topological polar surface area: 173.0
XLogP: -0.5