introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the stereocentres beta- and delta- to the carboxy group have R and S configuration, respectively. The drug fluvastatin is an equimolar mixture of this compound and its enantiomer. It is a (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid and a statin (synthetic). It is a conjugate acid of a (3R,5S)-fluvastatin(1-). It is an enantiomer of a (3S,5R)-fluvastatin.
IUPAC name: (E,3R,5S)-7-[3-(4-fluorophenyl)-1-propan-2-ylindol-2-yl]-3,5-dihydroxyhept-6-enoic acid
SMILES: CC(C)n1c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21
SELFIES: [C][C][Branch1][C][C][N][C][Branch2][Ring1][C][/C][=C][/C@@H1][Branch1][C][O][C][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O]
InChI: InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1
Topological polar surface area: 82.7
XLogP: 3.5
The molecule is an oxopurine that is 5,7-dihydro-1H-purine-2,6,8(9H)-trione in which the hydrogen at position 5 is substituted by a hydroxy group. It has a role as a human metabolite and a mouse metabolite. It derives from a 5,7-dihydro-1H-purine-2,6,8(9H)-trione. It is a conjugate acid of a 5-hydroxyisouric acid anion.
IUPAC name: 5-hydroxy-3,7-dihydropurine-2,6,8-trione
SMILES: O=C1N=C(O)C2(O)NC(O)=NC2=N1
SELFIES: [O][=C][N][=C][Branch1][C][O][C][Branch1][C][O][N][C][Branch1][C][O][=N][C][Ring1][#Branch1][=N][Ring1][N]
InChI: InChI=1S/C5H4N4O4/c10-2-5(13)1(6-3(11)8-2)7-4(12)9-5/h13H,(H3,6,7,8,9,10,11,12)
Topological polar surface area: 120.0
XLogP: -2.3
The molecule is an oxazoline derivative having an oxo group at the 2-position and an N-{[(5-nitro-2-furyl)methylene]amino} substituent. It has a role as an epitope. It is a member of furans, a C-nitro compound and an oxazoline.
IUPAC name: 3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazol-2-one
SMILES: O=c1occn1/N=C/c1ccc([N+](=O)[O-])o1
SELFIES: [O][=C][O][C][=C][N][Ring1][Branch1][/N][=C][/C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][O][Ring1][Branch2]
InChI: InChI=1S/C8H5N3O5/c12-8-10(3-4-15-8)9-5-6-1-2-7(16-6)11(13)14/h1-5H/b9-5+
Topological polar surface area: 101.0
XLogP: 1.1
The molecule is a disaccharide formed between beta-D-galactose and D-gluconic acid. It has a role as an antioxidant. It derives from a lactose. It is a conjugate acid of a lactobionate.
IUPAC name: (2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
SMILES: O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3-,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1
Topological polar surface area: 218.0
XLogP: -5.0
The molecule is a tetrasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 a beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl linear trisaccharide unit. It contains a beta-D-Manp-(1->3)-beta-D-Manp-(1->3)-alpha-L-Rhap-(1->3)-beta-D-Glcp-yl group.
IUPAC name: (2S,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[(2S,3R,4R,5S,6S)-2-[(2R,3R,4S,5R,6R)-2-(3-aminopropoxy)-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCCN)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][=Branch2][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][=Branch1][O][C][C][C][N][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][=C][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring2][#Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch1][O][C@H1][Ring2][Ring2][=C][O]
InChI: InChI=1S/C27H49NO20/c1-8-12(32)21(19(39)26(42-8)48-22-14(34)10(6-30)43-24(18(22)38)41-4-2-3-28)46-27-20(40)23(15(35)11(7-31)45-27)47-25-17(37)16(36)13(33)9(5-29)44-25/h8-27,29-40H,2-7,28H2,1H3/t8-,9+,10+,11+,12-,13+,14+,15+,16-,17-,18+,19+,20-,21+,22-,23-,24+,25-,26-,27-/m0/s1
Topological polar surface area: 343.0
XLogP: -6.9
The molecule is a nitrite ester having isopentyl as the alkyl group. It has a role as a vasodilator agent and an antihypertensive agent. It derives from an isoamylol.
IUPAC name: 3-methylbutyl nitrite
SMILES: CC(C)CCON=O
SELFIES: [C][C][Branch1][C][C][C][C][O][N][=O]
InChI: InChI=1S/C5H11NO2/c1-5(2)3-4-8-6-7/h5H,3-4H2,1-2H3
Topological polar surface area: 38.7
XLogP: 1.7
The molecule is a member of the class of pterocarpans that is (6aR,11aR)-3,9-dihydroxypterocarpan in which the hydrogen at position 8 has been replaced by a methoxy group. It is a member of pterocarpans, an organic heterotetracyclic compound and an aromatic ether. It derives from a (6aR,11aR)-3,9-dihydroxypterocarpan.
IUPAC name: (6aR,11aR)-8-methoxy-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,9-diol
SMILES: COc1cc2c(cc1O)O[C@H]1c3ccc(O)cc3OC[C@@H]21
SELFIES: [C][O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][O][O][C@H1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][C@@H1][Ring1][P][Ring1][O]
InChI: InChI=1S/C16H14O5/c1-19-15-5-10-11-7-20-13-4-8(17)2-3-9(13)16(11)21-14(10)6-12(15)18/h2-6,11,16-18H,7H2,1H3/t11-,16-/m0/s1
Topological polar surface area: 68.2
XLogP: 2.3
The molecule is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoic acid. It is a hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from a 5-HETE. It is a conjugate acid of a 5-hydroxy-(6E,8Z,11Z,14Z)-icosatetraenoyl-CoA(4-).
IUPAC name: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (6E,8Z,11Z,14Z)-5-hydroxyicosa-6,8,11,14-tetraenethioate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C=C\C(O)CCCC(=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][Branch1][C][O][C][C][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][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][O]
InChI: InChI=1S/C41H66N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-29(49)19-17-20-32(51)70-24-23-43-31(50)21-22-44-39(54)36(53)41(2,3)26-63-69(60,61)66-68(58,59)62-25-30-35(65-67(55,56)57)34(52)40(64-30)48-28-47-33-37(42)45-27-46-38(33)48/h8-9,11-12,14-16,18,27-30,34-36,40,49,52-53H,4-7,10,13,17,19-26H2,1-3H3,(H,43,50)(H,44,54)(H,58,59)(H,60,61)(H2,42,45,46)(H2,55,56,57)/b9-8-,12-11-,15-14-,18-16+/t29?,30-,34-,35-,36+,40-/m1/s1
Topological polar surface area: 409.0
XLogP: -0.2
The molecule is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 7-fluoro-3-[(2-fluoro-4-iodophenyl)amino]furo[3,2-c]pyridine-2-carboxylic acid with the amino group of (2S)-1-(aminooxy)propan-2-ol. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is a furopyridine, an organofluorine compound, an organoiodine compound, an aromatic amine, a secondary amino compound, a secondary alcohol and a monocarboxylic acid amide.
IUPAC name: 7-fluoro-3-(2-fluoro-4-iodoanilino)-N-[(2S)-2-hydroxypropoxy]furo[3,2-c]pyridine-2-carboxamide
SMILES: C[C@H](O)CON=C(O)c1oc2c(F)cncc2c1Nc1ccc(I)cc1F
SELFIES: [C][C@H1][Branch1][C][O][C][O][N][=C][Branch1][C][O][C][O][C][=C][Branch1][C][F][C][=N][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][I][C][=C][Ring1][#Branch1][F]
InChI: InChI=1S/C17H14F2IN3O4/c1-8(24)7-26-23-17(25)16-14(10-5-21-6-12(19)15(10)27-16)22-13-3-2-9(20)4-11(13)18/h2-6,8,22,24H,7H2,1H3,(H,23,25)/t8-/m0/s1
Topological polar surface area: 96.6
XLogP: 3.6
The molecule is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-fenticonazole and nitric acid. It contains a (S)-fenticonazole(1+). It is an enantiomer of a (R)-fenticonazole nitrate.
IUPAC name: 1-[(2S)-2-(2,4-dichlorophenyl)-2-[(4-phenylsulfanylphenyl)methoxy]ethyl]imidazole;nitric acid
SMILES: Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1.O=[N+]([O-])O
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][P][C@@H1][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][Branch1][C][Cl][=C][Ring2][Ring1][=N].[O][=N+1][Branch1][C][O-1][O]
InChI: InChI=1S/C24H20Cl2N2OS.HNO3/c25-19-8-11-22(23(26)14-19)24(15-28-13-12-27-17-28)29-16-18-6-9-21(10-7-18)30-20-4-2-1-3-5-20;2-1(3)4/h1-14,17,24H,15-16H2;(H,2,3,4)/t24-;/m1./s1
Topological polar surface area: 118.0
The molecule is a long-chain polyunsaturated fatty acid that is tetradecanoic acid containing two double bonds at positions 3 and 5 (the 3E,5Z-geoisomer). It is a long-chain fatty acid, a polyunsaturated fatty acid, a straight-chain fatty acid and a fatty acid 14:2. It is a conjugate acid of a (3E,5Z)-tetradecadienoate.
IUPAC name: (3E,5Z)-tetradeca-3,5-dienoic acid
SMILES: CCCCCCCC/C=C\C=C\CC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][=C][\C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C14H24O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h9-12H,2-8,13H2,1H3,(H,15,16)/b10-9-,12-11+
Topological polar surface area: 37.3
XLogP: 5.1
The molecule is a mixture consisting principally of the mineral kaolinite and containing varying amounts of other minerals such as muscovite, quartz, feldspar, and anatase. Also known as china clay, kaolin is a soft white clay that is an essential ingredient in the manufacture of china and porcelain and is widely used in the making of paper, rubber, paint, drying agents, and many other products. It has a role as an excipient and an antidiarrhoeal drug. It contains a kaolinite.
IUPAC name: oxo-oxoalumanyloxy-[oxo(oxoalumanyloxy)silyl]oxysilane;dihydrate
SMILES: O.O.O=[Si]([O-])O[Si](=O)[O-].[Al+].[Al+].[O].[O]
SELFIES: [O].[O].[O][=Si][Branch1][C][O-1][O][Si][=Branch1][C][=O][O-1].[Al+1].[Al+1].[OH0].[OH0]
InChI: InChI=1S/2Al.O5Si2.2H2O.2O/c;;1-6(2)5-7(3)4;;;;/h;;;2*1H2;;/q2*+1;-2;;;;
Topological polar surface area: 98.0
The molecule is an alpha-amino acid that is propanoic acid bearing an amino substituent at position 2 and a 1H-imidazol-4-yl group at position 3. It has a role as a metabolite. It is an alpha-amino acid, a member of imidazoles, an aromatic amino acid and a polar amino acid. It contains a 1H-imidazol-4-ylmethyl group. It is a conjugate base of a histidinium(1+). It is a conjugate acid of a histidinate(1-).
IUPAC name: 2-amino-3-(1H-imidazol-5-yl)propanoic acid
SMILES: NC(Cc1cnc[nH]1)C(=O)O
SELFIES: [N][C][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)
Topological polar surface area: 92.0
XLogP: -3.2
The molecule is a pseudohalide anion obtained by deprotonation of the thiol group of thiocyanic acid. It has a role as a human metabolite. It is a pseudohalide anion and a sulfur molecular entity. It is a conjugate base of an isothiocyanic acid and a thiocyanic acid.
IUPAC name: thiocyanate
SMILES: N#C[S-]
SELFIES: [N][#C][S-1]
InChI: InChI=1S/CHNS/c2-1-3/h3H/p-1
Topological polar surface area: 24.8
XLogP: 0.6
The molecule is a linear tetrapyrrole obtained by degradation of heme by an enzyme isolated from Escherichia coli O157:H7. It is a linear tetrapyrrole and a dicarboxylic acid. It is a tautomer of an anaerobilin dizwitterion.
IUPAC name: 3-[(2Z,5Z)-5-[[2,4-bis(ethenyl)-3-methyl-2H-pyrrol-5-yl]methylidene]-2-[[3-(2-carboxyethyl)-5-[(Z)-(4-ethenyl-3-methylpyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-4-methylpyrrol-3-yl]propanoic acid
SMILES: C=CC1=C(C)/C(=C/c2[nH]c(/C=c3\[nH]/c(=C\C4=NC(C=C)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N=C1
SELFIES: [C][=C][C][=C][Branch1][C][C][/C][=Branch2][Branch1][=N][=C][/C][NH1][C][Branch2][Ring2][#Branch1][/C][=C][\NH1][/C][=Branch2][Ring1][C][=C][\C][=N][C][Branch1][Ring1][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][Branch1][C][C][=C][Ring1][P][C][C][C][=Branch1][C][=O][O][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O][C][=Ring2][Ring1][P][C][N][=C][Ring2][Ring2][=Branch2]
InChI: InChI=1S/C35H38N4O4/c1-8-23-18-36-28(19(23)4)15-29-21(6)25(11-13-34(40)41)32(38-29)17-33-26(12-14-35(42)43)22(7)30(39-33)16-31-24(9-2)20(5)27(10-3)37-31/h8-10,15-18,27,38-39H,1-3,11-14H2,4-7H3,(H,40,41)(H,42,43)/b28-15-,30-16-,33-17-
Topological polar surface area: 127.0
XLogP: 3.5
The molecule is a dihydroxybenzoic acid that is 3,4-dihydroxybenzoic acid in which the hydrogen at position 5 is substituted by a decaprenyl group. It has a role as a human metabolite. It is a dihydroxybenzoic acid and a member of catechols. It is a conjugate acid of a 3-decaprenyl-4,5-dihydroxybenzoate.
IUPAC name: 3-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4,5-dihydroxybenzoic acid
SMILES: CC(C)=CCC/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/CC/C(C)=C/Cc1cc(C(=O)O)cc(O)c1O
SELFIES: [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][C][/C][Branch1][C][C][=C][/C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][O][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C57H86O4/c1-43(2)21-12-22-44(3)23-13-24-45(4)25-14-26-46(5)27-15-28-47(6)29-16-30-48(7)31-17-32-49(8)33-18-34-50(9)35-19-36-51(10)37-20-38-52(11)39-40-53-41-54(57(60)61)42-55(58)56(53)59/h21,23,25,27,29,31,33,35,37,39,41-42,58-59H,12-20,22,24,26,28,30,32,34,36,38,40H2,1-11H3,(H,60,61)/b44-23+,45-25+,46-27+,47-29+,48-31+,49-33+,50-35+,51-37+,52-39+
Topological polar surface area: 77.8
XLogP: 19.4
The molecule is a trisaccharide consisting of a beta-D-galactopyranose residue and two alpha-D-glucopyranose residues joined in sequence by (1->6) and (1->1) glycosidic bonds. It derives from an alpha,alpha-trehalose and an alpha-allolactose.
IUPAC name: (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](OC[C@H]2O[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O16/c19-1-4-7(21)10(24)13(27)16(31-4)30-3-6-9(23)12(26)15(29)18(33-6)34-17-14(28)11(25)8(22)5(2-20)32-17/h4-29H,1-3H2/t4-,5-,6-,7+,8-,9-,10+,11+,12+,13-,14-,15-,16-,17-,18-/m1/s1
Topological polar surface area: 269.0
XLogP: -6.3
The molecule is a HEPE obtained by hydroxylation at position 20 of all-cis-5,8,11,14,17-icosapentaenoic acid. It is a HEPE and a homoallylic alcohol. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a 20-HEPE(1-).
IUPAC name: (5Z,8Z,11Z,14Z,17Z)-20-hydroxyicosa-5,8,11,14,17-pentaenoic acid
SMILES: O=C(O)CCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCO
SELFIES: [O][=C][Branch1][C][O][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][O]
InChI: InChI=1S/C20H30O3/c21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20(22)23/h1,3-4,6-7,9-10,12-13,15,21H,2,5,8,11,14,16-19H2,(H,22,23)/b3-1-,6-4-,9-7-,12-10-,15-13-
Topological polar surface area: 57.5
XLogP: 4.4
The molecule is a member of the class of cinnamamides that is trans-cinnamamide substituted by a 2-(4-methoxyphenyl)ethyl group at the nitrogen atom. It has been isolated from Pisonia aculeata. It has a role as a metabolite and a plant metabolite. It is a member of cinnamamides, a monomethoxybenzene and a secondary carboxamide. It derives from a trans-cinnamamide.
IUPAC name: (E)-N-[2-(4-methoxyphenyl)ethyl]-3-phenylprop-2-enamide
SMILES: COc1ccc(CCN=C(O)/C=C/c2ccccc2)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][N][=C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1]
InChI: InChI=1S/C18H19NO2/c1-21-17-10-7-16(8-11-17)13-14-19-18(20)12-9-15-5-3-2-4-6-15/h2-12H,13-14H2,1H3,(H,19,20)/b12-9+
Topological polar surface area: 38.3
XLogP: 3.4
The molecule is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (2S)-ibuprofenoyl-CoA; major species at pH 7.3.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CC(C)Cc1ccc([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]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)([O-])[O-])cc1
SELFIES: [C][C][Branch1][C][C][C][C][=C][C][=C][Branch2][#Branch1][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][C][=C][Ring2][Branch1][#Branch2]
InChI: InChI=1S/C34H52N7O17P3S/c1-19(2)14-21-6-8-22(9-7-21)20(3)33(46)62-13-12-36-24(42)10-11-37-31(45)28(44)34(4,5)16-55-61(52,53)58-60(50,51)54-15-23-27(57-59(47,48)49)26(43)32(56-23)41-18-40-25-29(35)38-17-39-30(25)41/h6-9,17-20,23,26-28,32,43-44H,10-16H2,1-5H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/p-4/t20-,23+,26+,27+,28-,32+/m0/s1
Topological polar surface area: 400.0
XLogP: -2.2
The molecule is a alicyclic compound that is 3,3-dimethylcyclohex-1-ene carrying a single hydroxy group at position 1. It is an enol and an alicyclic compound.
IUPAC name: 3,3-dimethylcyclohexen-1-ol
SMILES: CC1(C)C=C(O)CCC1
SELFIES: [C][C][Branch1][C][C][C][=C][Branch1][C][O][C][C][C][Ring1][Branch2]
InChI: InChI=1S/C8H14O/c1-8(2)5-3-4-7(9)6-8/h6,9H,3-5H2,1-2H3
Topological polar surface area: 20.2
XLogP: 2.5
The molecule is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the leaves of Strychnos icaja. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a tertiary amino compound and a secondary alcohol.
IUPAC name: (1S,10S,22S,23R,24S)-22-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14,16,18-tetraene-12,20-dione
SMILES: CN1CC[C@]23C(=O)C[C@@]4(O)C(=CCO[C@H]5CC(=O)N(c6ccccc62)[C@H]3[C@H]54)C1
SELFIES: [C][N][C][C][C@][C][=Branch1][C][=O][C][C@@][Branch1][C][O][C][=Branch2][Ring2][C][=C][C][O][C@H1][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C@H1][Ring2][Ring1][=Branch1][C@H1][Ring1][=N][Ring2][Ring1][Ring1][C][Ring2][Ring1][O]
InChI: InChI=1S/C22H24N2O4/c1-23-8-7-21-14-4-2-3-5-15(14)24-18(26)10-16-19(20(21)24)22(27,11-17(21)25)13(12-23)6-9-28-16/h2-6,16,19-20,27H,7-12H2,1H3/t16-,19-,20-,21+,22+/m0/s1
Topological polar surface area: 70.1
XLogP: -0.8
The molecule is a monocarboxylic acid that is the 3-O-methyl ether of (3,4-dihydroxyphenyl)acetic acid. It is a catecholamine metabolite. It has a role as a human metabolite and a mouse metabolite. It is a member of guaiacols and a monocarboxylic acid. It derives from a (3,4-dihydroxyphenyl)acetic acid. It is a conjugate acid of a homovanillate.
IUPAC name: 2-(4-hydroxy-3-methoxyphenyl)acetic acid
SMILES: COc1cc(CC(=O)O)ccc1O
SELFIES: [C][O][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][C][=C][Ring1][#Branch2][O]
InChI: InChI=1S/C9H10O4/c1-13-8-4-6(5-9(11)12)2-3-7(8)10/h2-4,10H,5H2,1H3,(H,11,12)
Topological polar surface area: 66.8
XLogP: 0.4
The molecule is a quassinoid that is the 3,15-di-O-propionyl derivative of bruceolide. It has been isolated from Brucea javanica and Brucea sumatrana. It has a role as a plant metabolite. It is a delta-lactone, a cyclic ether, an enol, an enone, a methyl ester, an organic heteropentacyclic compound, a propanoate ester, a quassinoid and a diol. It derives from a bruceolide.
IUPAC name: methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S,17R)-15,16-dihydroxy-9,13-dimethyl-4,11-dioxo-3,10-di(propanoyloxy)-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
SMILES: CCC(=O)OC1=C(C)[C@@H]2C[C@H]3OC(=O)[C@H](OC(=O)CC)[C@H]4[C@@]5(C(=O)OC)OC[C@]34[C@H]([C@@H](O)[C@@H]5O)[C@@]2(C)CC1=O
SELFIES: [C][C][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C@@H1][C][C@H1][O][C][=Branch1][C][=O][C@H1][Branch1][Branch2][O][C][=Branch1][C][=O][C][C][C@H1][C@@][Branch1][#Branch1][C][=Branch1][C][=O][O][C][O][C][C@][Ring2][Ring1][Ring1][Ring1][=Branch2][C@H1][Branch1][=Branch2][C@@H1][Branch1][C][O][C@@H1][Ring1][N][O][C@@][Ring2][Ring1][O][Branch1][C][C][C][C][Ring2][Ring1][P][=O]
InChI: InChI=1S/C27H34O12/c1-6-15(29)38-18-11(3)12-8-14-26-10-36-27(24(34)35-5,21(26)19(23(33)37-14)39-16(30)7-2)22(32)17(31)20(26)25(12,4)9-13(18)28/h12,14,17,19-22,31-32H,6-10H2,1-5H3/t12-,14+,17+,19+,20+,21+,22-,25-,26+,27+/m0/s1
Topological polar surface area: 172.0
XLogP: 0.5
The molecule is an indole alkaloid cation that is the conjugate acid of 3-hydroxy-16-methoxy-2,3-dihydrotabersonine, obtained by protonation of the tertiary amino function; major species at pH 7.3. It is a conjugate acid of a 3-hydroxy-16-methoxy-2,3-dihydrotabersonine.
IUPAC name: methyl (1S,9R,10R,12R,19S)-12-ethyl-10-hydroxy-5-methoxy-8-aza-16-azoniapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate
SMILES: CC[C@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5[NH2+][C@H]4[C@@](O)(C(=O)OC)C1)[C@@H]32
SELFIES: [C][C][C@][C][=C][C][N][C][C][C@@][Branch2][Ring1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][NH2+1][C@H1][Ring1][O][C@@][Branch1][C][O][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring2][Ring1][=Branch2][C@@H1][Ring2][Ring1][=Branch1][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C22H28N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,17-18,23,26H,4,9-11,13H2,1-3H3/p+1/t17-,18+,20+,21+,22-/m1/s1
Topological polar surface area: 72.2
XLogP: 2.6
The molecule is an amino acid zwitterion obtained from 4-oxoproline by transfer of a proton from the alpha-carboxy group to the amino group; major species at pH 7.3. It is a tautomer of a 4-oxoproline.
IUPAC name: 4-oxopyrrolidin-1-ium-2-carboxylate
SMILES: O=C1CNC(C(=O)O)C1
SELFIES: [O][=C][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][Branch2]
InChI: InChI=1S/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h4,6H,1-2H2,(H,8,9)
Topological polar surface area: 73.8
XLogP: -2.7