introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 21 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
IUPAC name: [(E,2S,3R)-2-(henicosanoylamino)-3-hydroxy-15-methylhexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@H](O)/C=C/CCCCCCCCCC(C)C
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C@H1][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][Branch1][C][C][C]
InChI: InChI=1S/C43H87N2O6P/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-30-33-36-43(47)44-41(39-51-52(48,49)50-38-37-45(4,5)6)42(46)35-32-29-26-23-21-22-25-28-31-34-40(2)3/h32,35,40-42,46H,7-31,33-34,36-39H2,1-6H3,(H-,44,47,48,49)/b35-32+/t41-,42+/m0/s1
Topological polar surface area: 108.0
XLogP: 14.2
The molecule is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy and sulfo groups of 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconnic acid; major species at pH 7.3. It is a carbohydrate acid derivative anion, a monocarboxylic acid anion and an organosulfonate oxoanion. It is a conjugate base of a 2-dehydro-3,6-dideoxy-6-sulfo-D-gluconic acid.
IUPAC name: (4S,5S)-4,5-dihydroxy-2-oxo-6-sulfonatohexanoate
SMILES: O=C([O-])C(=O)C[C@H](O)[C@H](O)CS(=O)(=O)[O-]
SELFIES: [O][=C][Branch1][C][O-1][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H10O8S/c7-3(1-4(8)6(10)11)5(9)2-15(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H,12,13,14)/p-2/t3-,5+/m0/s1
Topological polar surface area: 163.0
XLogP: -2.2
The molecule is conjugate acid of (S)-piperazine-2-carboxamide arising from selective protonation at the 4-position. It is a conjugate acid of a (S)-piperazine-2-carboxamide.
IUPAC name: (2S)-piperazin-4-ium-2-carboxamide
SMILES: [NH2+]=C(O)[C@@H]1CNCCN1
SELFIES: [NH2+1][=C][Branch1][C][O][C@@H1][C][N][C][C][N][Ring1][=Branch1]
InChI: InChI=1S/C5H11N3O/c6-5(9)4-3-7-1-2-8-4/h4,7-8H,1-3H2,(H2,6,9)/p+1/t4-/m0/s1
Topological polar surface area: 71.7
XLogP: -1.9
The molecule is dicarboxylate anion of (2R,3Z)-phycocyanobilin. It is a linear tetrapyrrole anion and a dicarboxylic acid dianion. It is a conjugate base of a (2R,3Z)-phycocyanobilin.
IUPAC name: 3-[(2Z,5Z)-2-[[3-(2-carboxylatoethyl)-5-[(Z)-[(3Z,4R)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl]-4-methyl-1H-pyrrol-2-yl]methylidene]-5-[(4-ethyl-3-methyl-5-oxopyrrol-2-yl)methylidene]-4-methylpyrrol-3-yl]propanoate
SMILES: C/C=C1C(=C\c2[nH]c(/C=c3\[nH]/c(=C\C4=NC(=O)C(CC)=C4C)c(C)c3CCC(=O)[O-])c(CCC(=O)[O-])c2C)\N=C(O)[C@@H]\1C
SELFIES: [C][/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][Ring1][C][C][=C][Ring1][Branch2][C][C][Branch1][C][C][=C][Ring1][S][C][C][C][=Branch1][C][=O][O-1][=C][Branch1][Branch2][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][S][C][\N][=C][Branch1][C][O][C@@H1][-\Ring2][Ring2][Branch2][C]
InChI: InChI=1S/C33H38N4O6/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/h7,13-15,19,34-35H,8-12H2,1-6H3,(H,37,42)(H,38,39)(H,40,41)/p-2/b20-7-,24-13-,27-14-,28-15-/t19-/m1/s1
Topological polar surface area: 167.0
XLogP: 3.8
The molecule is a synthetic glycoside that consists of the branched hexasaccharide beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf having a 2-aminoethyl moiety at the reducing-end anomeric centre. It is a hexasaccharide derivative and a glycoside. It derives from a beta-D-Araf-(1->2)-alpha-D-Araf-(1->3)-[beta-D-Araf-(1->2)-alpha-D-Araf-(1->5)]-alpha-D-Araf-(1->5)-alpha-D-Araf.
IUPAC name: (2S,3S,4S,5R)-2-[(2S,3S,4R,5R)-2-[[(2R,3S,4S,5S)-5-[[(2R,3S,4S,5S)-5-(2-aminoethoxy)-3,4-dihydroxyoxolan-2-yl]methoxy]-3-[(2R,3S,4R,5R)-3-[(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxyoxolan-2-yl]methoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-5-(hydroxymethyl)oxolane-3,4-diol
SMILES: NCCO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O
SELFIES: [N][C][C][O][C@H1][O][C@H1][Branch2][=Branch1][P][C][O][C@H1][O][C@H1][Branch2][Ring1][P][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][Branch2][Ring1][S][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring1][Branch2][O][C@@H1][Ring2][Ring2][N][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Branch1][Branch1][O]
InChI: InChI=1S/C32H55NO25/c33-1-2-47-27-20(43)17(40)13(54-27)7-48-28-23(46)24(56-32-26(19(42)12(6-37)53-32)58-30-22(45)16(39)10(4-35)51-30)14(55-28)8-49-31-25(18(41)11(5-36)52-31)57-29-21(44)15(38)9(3-34)50-29/h9-32,34-46H,1-8,33H2/t9-,10-,11-,12-,13-,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: 400.0
XLogP: -8.4
The molecule is a 2,3-dihydro-3-hydroxyanthranilic acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid. It is an enantiomer of a (2R,3R)-2,3-dihydro-3-hydroxyanthranilic acid zwitterion. It is a tautomer of a (2S,3S)-2,3-dihydro-3-hydroxyanthranilic acid.
IUPAC name: (5S,6S)-6-azaniumyl-5-hydroxycyclohexa-1,3-diene-1-carboxylate
SMILES: N[C@H]1C(C(=O)O)=CC=C[C@@H]1O
SELFIES: [N][C@H1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=C][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C7H9NO3/c8-6-4(7(10)11)2-1-3-5(6)9/h1-3,5-6,9H,8H2,(H,10,11)/t5-,6-/m0/s1
Topological polar surface area: 88.0
XLogP: -2.1
The molecule is a member of the class of imidazoles that is 1-(2,4-dichlorophenyl)-2-(imidazol-1-yl)ethanol in which the hydroxyl hydrogen is replaced by a 4-chlorobenzyl group. It is an ether, a member of imidazoles, a dichlorobenzene and a member of monochlorobenzenes.
IUPAC name: 1-[2-[(4-chlorophenyl)methoxy]-2-(2,4-dichlorophenyl)ethyl]imidazole
SMILES: Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1
SELFIES: [Cl][C][=C][C][=C][Branch2][Ring1][#Branch2][C][O][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C18H15Cl3N2O/c19-14-3-1-13(2-4-14)11-24-18(10-23-8-7-22-12-23)16-6-5-15(20)9-17(16)21/h1-9,12,18H,10-11H2
Topological polar surface area: 27.0
XLogP: 5.3
The molecule is a member of the class tetralins that is 1,2,3,4-tetrahydronaphthalene which is substituted at position 6 by a hydroxy group.
IUPAC name: 5,6,7,8-tetrahydronaphthalen-2-ol
SMILES: Oc1ccc2c(c1)CCCC2
SELFIES: [O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1]
InChI: InChI=1S/C10H12O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h5-7,11H,1-4H2
Topological polar surface area: 20.2
XLogP: 2.9
The molecule is a non-ionic gadolinium chelate having a macrocyclic tetraamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent.
IUPAC name: 2-[4,7-bis(carboxylatomethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate;gadolinium(3+)
SMILES: CC(O)CN1CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.[Gd+3]
SELFIES: [C][C][Branch1][C][O][C][N][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][N][Branch1][#Branch1][C][C][=Branch1][C][=O][O-1][C][C][Ring2][Ring1][Branch2].[Gd+3]
InChI: InChI=1S/C17H32N4O7.Gd/c1-14(22)10-18-2-4-19(11-15(23)24)6-8-21(13-17(27)28)9-7-20(5-3-18)12-16(25)26;/h14,22H,2-13H2,1H3,(H,23,24)(H,25,26)(H,27,28);/q;+3/p-3
Topological polar surface area: 154.0
The molecule is an androgen that is nalandrone carrying two methyl substituents at positions 7alpha and 17. It has a role as an anabolic agent and an androgen. It is a 17beta-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.
IUPAC name: (7R,8R,9S,10R,13S,14S,17S)-17-hydroxy-7,13,17-trimethyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
SMILES: C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@@]3(C)[C@@H](CC[C@]3(C)O)[C@@H]21
SELFIES: [C][C@@H1][C][C][=C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][#Branch1][C@H1][C][C][C@@][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][C@][Ring1][=Branch1][Branch1][C][C][O][C@@H1][Ring1][N][Ring2][Ring1][Branch1]
InChI: InChI=1S/C20H30O2/c1-12-10-13-11-14(21)4-5-15(13)16-6-8-19(2)17(18(12)16)7-9-20(19,3)22/h11-12,15-18,22H,4-10H2,1-3H3/t12-,15+,16-,17+,18-,19+,20+/m1/s1
Topological polar surface area: 37.3
XLogP: 3.2
The molecule is an organic heterotetracyclic compound isolated from the bacterial strain Streptomyces lucensis MA7349 and has been shown to exhibit antibacterial activity. It has a role as an antimicrobial agent, an antibacterial agent and a bacterial metabolite. It is an organic heterotetracyclic compound, an oxaspiro compound, a dicarboxylic acid, an acetate ester, a ketolactone, a member of acetamides and an organic sulfide.
IUPAC name: (2E,4E,6E)-7-[(2S,3R,4aS,4bS,5'S,6R,7R,8S,8aR,10aR)-5'-[[(2S)-2-acetamido-2-carboxyethyl]sulfanylmethyl]-6-acetyloxy-8-hydroxy-4a,7-dimethyl-2',4,4'-trioxospiro[2,4b,5,6,7,8,8a,10a-octahydro-1H-phenanthrene-3,3'-oxolane]-2-yl]hepta-2,4,6-trienoic acid
SMILES: CC(=O)O[C@@H]1C[C@H]2[C@@H](C=C[C@H]3C[C@@H](/C=C/C=C/C=C/C(=O)O)[C@@]4(C(=O)O[C@H](CSC[C@@H](N=C(C)O)C(=O)O)C4=O)C(=O)[C@@]32C)[C@H](O)[C@H]1C
SELFIES: [C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][C@@H1][Branch2][Branch1][P][C][=C][C@H1][C][C@@H1][Branch1][N][/C][=C][/C][=C][/C][=C][/C][=Branch1][C][=O][O][C@@][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C@H1][Branch2][Ring1][C][C][S][C][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O][C][=Branch1][C][=O][O][C][Ring1][P][=O][C][=Branch1][C][=O][C@@][Ring2][Ring1][P][Ring2][Ring2][Branch1][C][C@H1][Branch1][C][O][C@H1][Ring2][Ring2][O][C]
InChI: InChI=1S/C34H41NO12S/c1-17-25(46-19(3)37)14-23-22(28(17)40)12-11-20-13-21(9-7-5-6-8-10-27(38)39)34(31(44)33(20,23)4)29(41)26(47-32(34)45)16-48-15-24(30(42)43)35-18(2)36/h5-12,17,20-26,28,40H,13-16H2,1-4H3,(H,35,36)(H,38,39)(H,42,43)/b6-5+,9-7+,10-8+/t17-,20-,21+,22+,23-,24+,25+,26+,28+,33-,34-/m0/s1
Topological polar surface area: 236.0
XLogP: 2.6
The molecule is a 3-oxo monocarboxylic acid anion and a L-alpha-amino acid anion. It derives from a butyrate. It is a conjugate base of a L-2-amino-3-oxobutanoic acid and a L-2-amino-3-oxobutanoic acid zwitterion.
IUPAC name: (2S)-2-amino-3-oxobutanoate
SMILES: CC(=O)[C@H](N)C(=O)[O-]
SELFIES: [C][C][=Branch1][C][=O][C@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H7NO3/c1-2(6)3(5)4(7)8/h3H,5H2,1H3,(H,7,8)/p-1/t3-/m0/s1
Topological polar surface area: 83.2
XLogP: -2.8
The molecule is the 2-(3,4-dihydroxybenzoyl) derivative of 2,4,6-trihydroxybenzoic acid. A metabolite of quercetin, an abundant flavonoid found in edible vegetables, grains and fruits which is used as an ingredient in supplements, beverages, or foods. It is a dihydroxybenzoic acid and a benzoate ester. It is a conjugate acid of a 2-(3,4-dihydroxybenzoyloxy)-4,6-dihydroxybenzoate.
IUPAC name: 2-(3,4-dihydroxybenzoyl)oxy-4,6-dihydroxybenzoic acid
SMILES: O=C(Oc1cc(O)cc(O)c1C(=O)O)c1ccc(O)c(O)c1
SELFIES: [O][=C][Branch2][Ring1][Branch1][O][C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C14H10O8/c15-7-4-10(18)12(13(19)20)11(5-7)22-14(21)6-1-2-8(16)9(17)3-6/h1-5,15-18H,(H,19,20)
Topological polar surface area: 145.0
XLogP: 2.0
The molecule is an alkylglucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a N-(sulfooxy)pentanimidoyl group at the anomeric sulfur. It is a conjugate acid of a butylglucosinolate.
IUPAC name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-N-sulfooxypentanimidothioate
SMILES: CCCC/C(=N/OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
SELFIES: [C][C][C][C][/C][=Branch1][O][=N][/O][S][=Branch1][C][=O][=Branch1][C][=O][O][S][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/C11H21NO9S2/c1-2-3-4-7(12-21-23(17,18)19)22-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7-/t6-,8-,9+,10-,11+/m1/s1
Topological polar surface area: 200.0
XLogP: -0.4
The molecule is a homoisoflavonoid that is 3,4-dihydro-2H-1-benzopyran substituted by hydroxy groups at positions 3, 4 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R,4R-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid and a polyphenol.
IUPAC name: (3R,4R)-3-[(4-hydroxyphenyl)methyl]-2,4-dihydrochromene-3,4,7-triol
SMILES: Oc1ccc(C[C@@]2(O)COc3cc(O)ccc3[C@H]2O)cc1
SELFIES: [O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C@@][Branch1][C][O][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C@H1][Ring1][N][O][C][=C][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H16O5/c17-11-3-1-10(2-4-11)8-16(20)9-21-14-7-12(18)5-6-13(14)15(16)19/h1-7,15,17-20H,8-9H2/t15-,16-/m1/s1
Topological polar surface area: 90.2
XLogP: 1.3
The molecule is a barbiturate anion resulting from deprotonation of the carbon bearing the hydroxy group of dialuric acid. Major microspecies at pH 7.3 It is a conjugate base of a dialuric acid.
IUPAC name: 6-hydroxy-2,4-dioxo-1H-pyrimidin-5-olate
SMILES: [O-]c1c(O)nc(O)nc1O
SELFIES: [O-1][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][O]
InChI: InChI=1S/C4H4N2O4/c7-1-2(8)5-4(10)6-3(1)9/h7H,(H3,5,6,8,9,10)/p-1
Topological polar surface area: 102.0
XLogP: -0.6
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of karetazan. It is a conjugate base of a karetazan.
IUPAC name: 2-(4-chlorophenyl)-1-ethyl-6-methyl-4-oxopyridine-3-carboxylate
SMILES: CCn1c(C)cc(=O)c(C(=O)[O-])c1-c1ccc(Cl)cc1
SELFIES: [C][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H14ClNO3/c1-3-17-9(2)8-12(18)13(15(19)20)14(17)10-4-6-11(16)7-5-10/h4-8H,3H2,1-2H3,(H,19,20)/p-1
Topological polar surface area: 60.4
XLogP: 3.7
The molecule is a docosanoid that is (14E,19Z)-docosa-8,10,12,14,19-pentaenoic acid carrying three hydroxy substituents at positions 7, 16 and 17. An intermediate of specialised proresolving mediators It has a role as a specialised pro-resolving mediator and a human xenobiotic metabolite. It is a docosanoid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 7,16,17-trihydroxy-(14E,19Z)-docosa-8,10,12,14,19-pentaenoate.
IUPAC name: (14E,19Z)-7,16,17-trihydroxydocosa-8,10,12,14,19-pentaenoic acid
SMILES: CC/C=C\CC(O)C(O)/C=C/C=CC=CC=CC(O)CCCCCC(=O)O
SELFIES: [C][C][/C][=C][\C][C][Branch1][C][O][C][Branch1][C][O][/C][=C][/C][=C][C][=C][C][=C][C][Branch1][C][O][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H34O5/c1-2-3-9-16-20(24)21(25)17-12-7-5-4-6-10-14-19(23)15-11-8-13-18-22(26)27/h3-7,9-10,12,14,17,19-21,23-25H,2,8,11,13,15-16,18H2,1H3,(H,26,27)/b6-4?,7-5?,9-3-,14-10?,17-12+
Topological polar surface area: 98.0
XLogP: 3.4
The molecule is a prostaglandin H that consists of prostaglandin H1 bearing an additional hydroxy substituent at position 19. It has a role as a human xenobiotic metabolite. It is a bridged compound, an olefinic compound, an organic peroxide, an oxylipin, a prostaglandins H and a secondary alcohol. It derives from a prostaglandin H1. It is a conjugate acid of a 19-hydroxyprostaglandin H1(1-).
IUPAC name: 7-[(1R,4S,5R,6R)-6-[(E,3S)-3,7-dihydroxyoct-1-enyl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]heptanoic acid
SMILES: CC(O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H]2C[C@H]1OO2
SELFIES: [C][C][Branch1][C][O][C][C][C][C@H1][Branch1][C][O][/C][=C][/C@@H1][C@@H1][Branch1][N][C][C][C][C][C][C][C][=Branch1][C][=O][O][C@@H1][C][C@H1][Ring1][=C][O][O][Ring1][Branch1]
InChI: InChI=1S/C20H34O6/c1-14(21)7-6-8-15(22)11-12-17-16(18-13-19(17)26-25-18)9-4-2-3-5-10-20(23)24/h11-12,14-19,21-22H,2-10,13H2,1H3,(H,23,24)/b12-11+/t14?,15-,16+,17+,18-,19+/m0/s1
Topological polar surface area: 96.2
XLogP: 3.0
The molecule is a secoiridoid glycoside that is the methyl ester of 3,4-dihydro-2H-pyran-5-carboxylic acid which is substituted at positions 2, 3, and 4 by hydroxy, ethylidene, and carboxymethyl groups, respectively and in which the anomeric hydroxy group at position 2 has been converted into its beta-D-glucoside and the carboxylic acid moiety of the carboxymethyl substituent has been converted to the corresponding 3,4-dihydroxyphenethyl ester (the 2S,3E,4S stereoisomer). The most important phenolic compound present in olive cultivars. It has a role as a plant metabolite, a radical scavenger, an anti-inflammatory agent, an antineoplastic agent, an antihypertensive agent, a NF-kappaB inhibitor, an apoptosis inducer, an antioxidant and a nutraceutical. It is a secoiridoid glycoside, a beta-D-glucoside, a methyl ester, a member of catechols, a diester and a member of pyrans.
IUPAC name: methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
SMILES: C/C=C1/[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OCCc1ccc(O)c(O)c1
SELFIES: [C][/C][=C][/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][O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][Ring2][Ring1][=Branch1][C][C][=Branch1][C][=O][O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1
Topological polar surface area: 202.0
XLogP: -0.4
The molecule is a piperidinecarboxylate ester that is the methyl ester of 3-hydroxypiperidine-1-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester, a secondary alcohol and a carbamate ester.
IUPAC name: methyl 3-hydroxypiperidine-1-carboxylate
SMILES: COC(=O)N1CCCC(O)C1
SELFIES: [C][O][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1]
InChI: InChI=1S/C7H13NO3/c1-11-7(10)8-4-2-3-6(9)5-8/h6,9H,2-5H2,1H3
Topological polar surface area: 49.8
XLogP: 0.0
The molecule is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion and a long-chain fatty acid anion. It derives from a (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoate. It is a conjugate base of a (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoic acid.
IUPAC name: (4Z,7Z,10Z)-12-[3-[(2Z,5Z)-octa-2,5-dienyl]oxiran-2-yl]dodeca-4,7,10-trienoate
SMILES: CC/C=C\C/C=C\CC1OC1C/C=C\C/C=C\C/C=C\CCC(=O)[O-]
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][C][O][C][Ring1][Ring1][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C22H32O3/c1-2-3-4-5-11-14-17-20-21(25-20)18-15-12-9-7-6-8-10-13-16-19-22(23)24/h3-4,6-7,10-15,20-21H,2,5,8-9,16-19H2,1H3,(H,23,24)/p-1/b4-3-,7-6-,13-10-,14-11-,15-12-
Topological polar surface area: 52.7
XLogP: 6.0
The molecule is the purine ribonucleoside 5'-monophosphate that is AMP monomethylated on N(6). It derives from an adenosine 5'-monophosphate. It is a conjugate acid of a N(6)-methyl-AMP(2-).
IUPAC name: [(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(methylamino)purin-9-yl]oxolan-2-yl]methyl dihydrogen phosphate
SMILES: CNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][O]
InChI: InChI=1S/C11H16N5O7P/c1-12-9-6-10(14-3-13-9)16(4-15-6)11-8(18)7(17)5(23-11)2-22-24(19,20)21/h3-5,7-8,11,17-18H,2H2,1H3,(H,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
Topological polar surface area: 172.0
XLogP: -2.9
The molecule is a monoacylglycerol phosphate having palmitoyl as the acyl group on O-1 and with the phosphate group on O-3. It is a conjugate acid of a 1-palmitoylglycerol 3-phosphate(2-).
IUPAC name: (2-hydroxy-3-phosphonooxypropyl) hexadecanoate
SMILES: CCCCCCCCCCCCCCCC(=O)OCC(O)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][C][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C19H39O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(21)25-16-18(20)17-26-27(22,23)24/h18,20H,2-17H2,1H3,(H2,22,23,24)
Topological polar surface area: 113.0
XLogP: 5.0
The molecule is an L-tryptophan derivative that is the amide obtained by formal condensation of the carboxy group of L-tryptophan with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a L-tryptophan derivative.
IUPAC name: (2S)-2-amino-3-(1H-indol-3-yl)-N-naphthalen-2-ylpropanamide
SMILES: N[C@@H](Cc1c[nH]c2ccccc12)C(O)=Nc1ccc2ccccc2c1
SELFIES: [N][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2]
InChI: InChI=1S/C21H19N3O/c22-19(12-16-13-23-20-8-4-3-7-18(16)20)21(25)24-17-10-9-14-5-1-2-6-15(14)11-17/h1-11,13,19,23H,12,22H2,(H,24,25)/t19-/m0/s1
Topological polar surface area: 70.9
XLogP: 3.8
The molecule is a member of the class of pyrazolopyrimidines that is 1H-pyrazolo[3,4-d]pyrimidine substituted by isopropyl, 5-hydroxyindol-2-yl and amino groups at positions 1, 3 and 4 respectively. It is a potent inhibitor of mTOR and exhibits anti-cancer properties. It has a role as a mTOR inhibitor and an antineoplastic agent. It is a pyrazolopyrimidine, a member of phenols, a member of hydroxyindoles, a biaryl, an aromatic amine and a primary amino compound.
IUPAC name: 2-(4-amino-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-3-yl)-1H-indol-5-ol
SMILES: CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21
SELFIES: [C][C][Branch1][C][C][N][N][=C][Branch1][P][C][=C][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring2][Ring1][Ring2]
InChI: InChI=1S/C16H16N6O/c1-8(2)22-16-13(15(17)18-7-19-16)14(21-22)12-6-9-5-10(23)3-4-11(9)20-12/h3-8,20,23H,1-2H3,(H2,17,18,19)
Topological polar surface area: 106.0
XLogP: 2.0