introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is 2-hydroxy monocarboxylic acid consisting of lactic acid having a 6-hydroxyindol-3-yl group at the 3-position. It derives from a rac-lactic acid. It is a conjugate acid of a 3-(6-hydroxyindol-3-yl)lactate.
IUPAC name: 2-hydroxy-3-(6-hydroxy-1H-indol-3-yl)propanoic acid
SMILES: O=C(O)C(O)Cc1c[nH]c2cc(O)ccc12
SELFIES: [O][=C][Branch1][C][O][C][Branch1][C][O][C][C][=C][NH1][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1]
InChI: InChI=1S/C11H11NO4/c13-7-1-2-8-6(3-10(14)11(15)16)5-12-9(8)4-7/h1-2,4-5,10,12-14H,3H2,(H,15,16)
Topological polar surface area: 93.6
XLogP: 1.3
The molecule is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine substituted by an (aminocarbonyl)methyl group at position 3 and an isobutyl group at position 6. It is isolated from the fungus Cordyceps sinensis and exhibits significant cytotoxicity against L-929, A375 and HeLa cell lines. It has a role as a metabolite and an antineoplastic agent.
IUPAC name: 2-[(2R,5R)-5-butan-2-yl-3,6-dioxopiperazin-2-yl]acetamide
SMILES: CCC(C)[C@H]1N=C(O)[C@@H](CC(=N)O)N=C1O
SELFIES: [C][C][C][Branch1][C][C][C@H1][N][=C][Branch1][C][O][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=N][O][N][=C][Ring1][O][O]
InChI: InChI=1S/C10H17N3O3/c1-3-5(2)8-10(16)12-6(4-7(11)14)9(15)13-8/h5-6,8H,3-4H2,1-2H3,(H2,11,14)(H,12,16)(H,13,15)/t5?,6-,8-/m1/s1
Topological polar surface area: 101.0
XLogP: -0.7
The molecule is a glycoside that is beta-D-Gal-(1->4)-[beta-D-GalA(-)-(1->4)-beta-D-Glc-(1->6)]-beta-D-GlcNAc in which the hydroxy group at the reducing-end anomeric centre is replaced by a 3-azaniumylpropyl group. It derives from a beta-D-Galp-(1->4)-[beta-D-Galp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc.
IUPAC name: (2S,3R,4S,5R,6R)-6-[(2R,3S,4R,5R,6R)-6-[[(2R,3S,4R,5R,6R)-5-acetamido-6-(3-azaniumylpropoxy)-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylate
SMILES: CC(O)=N[C@H]1[C@H](OCCCN)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](C(=O)O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O
SELFIES: [C][C][Branch1][C][O][=N][C@H1][C@H1][Branch1][=Branch1][O][C][C][C][N][O][C@H1][Branch2][Ring2][=C][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][O][O][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][=Branch1][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][Ring2][S][O]
InChI: InChI=1S/C29H50N2O22/c1-8(34)31-12-14(36)23(52-28-19(41)15(37)13(35)9(5-32)48-28)11(50-26(12)46-4-2-3-30)7-47-27-21(43)18(40)22(10(6-33)49-27)51-29-20(42)16(38)17(39)24(53-29)25(44)45/h9-24,26-29,32-33,35-43H,2-7,30H2,1H3,(H,31,34)(H,44,45)/t9-,10-,11-,12-,13+,14-,15+,16+,17-,18-,19-,20-,21-,22-,23-,24+,26-,27-,28+,29-/m1/s1
Topological polar surface area: 393.0
XLogP: -9.9
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z)-octadecadienoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecadienoyl-CoA(4-). It is a conjugate base of a (2E,11Z)-octadecadienoyl-CoA.
IUPAC name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[[[(3R)-3-hydroxy-2,2-dimethyl-4-[[3-[2-[(2E,11Z)-octadeca-2,11-dienoyl]sulfanylethylamino]-3-oxopropyl]amino]-4-oxobutoxy]-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] phosphate
SMILES: CCCCCC/C=C\CCCCCCC/C=C/C(=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][=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/C39H66N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h9-10,18-19,26-28,32-34,38,49-50H,4-8,11-17,20-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/p-4/b10-9-,19-18+/t28-,32-,33-,34+,38-/m1/s1
Topological polar surface area: 400.0
XLogP: 1.4
The molecule is a dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of 3-[(1-carboxyvinyl)oxy]benzoic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1-carboxyvinyl)oxy]benzoic acid.
IUPAC name: 3-(1-carboxylatoethenoxy)benzoate
SMILES: C=C(Oc1cccc(C(=O)[O-])c1)C(=O)[O-]
SELFIES: [C][=C][Branch1][P][O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C10H8O5/c1-6(9(11)12)15-8-4-2-3-7(5-8)10(13)14/h2-5H,1H2,(H,11,12)(H,13,14)/p-2
Topological polar surface area: 89.5
XLogP: 2.9
The molecule is an organothiophosphate insecticide, an organic phosphonate, a phosphonic ester, a member of salicylates and an isopropyl ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical and an avicide. It derives from an isopropyl salicylate.
IUPAC name: propan-2-yl 2-[amino(methoxy)phosphinothioyl]oxybenzoate
SMILES: COP(N)(=S)Oc1ccccc1C(=O)OC(C)C
SELFIES: [C][O][P][Branch1][C][N][=Branch1][C][=S][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][C]
InChI: InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18)
Topological polar surface area: 103.0
XLogP: 2.4
The molecule is a nucleoside analogue in which an adenosine residue has been modified by substitution at C-2 by a mercapto (sulfanyl) group and at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It is a nucleoside analogue and an aryl thiol. It derives from an adenosine.
IUPAC name: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(3-methylbut-2-enylamino)-1H-purine-2-thione
SMILES: CC(C)=CCNc1nc(S)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][N][C][=N][C][Branch1][C][S][=N][C][=C][Ring1][#Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][Branch2][O]
InChI: InChI=1S/C15H21N5O4S/c1-7(2)3-4-16-12-9-13(19-15(25)18-12)20(6-17-9)14-11(23)10(22)8(5-21)24-14/h3,6,8,10-11,14,21-23H,4-5H2,1-2H3,(H2,16,18,19,25)/t8-,10-,11-,14-/m1/s1
Topological polar surface area: 154.0
XLogP: -0.2
The molecule is the hydrochloride hydrate salt of ziprasidone. It is a hydrochloride and a hydrate. It contains a ziprasidone.
IUPAC name: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one;hydron;chloride;hydrate
SMILES: Cl.O.OC1=Nc2cc(Cl)c(CCN3CCN(c4nsc5ccccc45)CC3)cc2C1
SELFIES: [Cl].[O].[O][C][=N][C][=C][C][Branch1][C][Cl][=C][Branch2][Ring1][#Branch2][C][C][N][C][C][N][Branch1][=C][C][=N][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch2][C][Ring2][Ring1][O]
InChI: InChI=1S/C21H21ClN4OS.ClH.H2O/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21;;/h1-4,11,13H,5-10,12H2,(H,23,27);1H;1H2
Topological polar surface area: 77.7
The molecule is a dimethylbenzoate in which the two methyl groups are located at positions 2 and 3. It derives from a benzoate. It is a conjugate base of a 2,3-dimethylbenzoic acid.
IUPAC name: 2,3-dimethylbenzoate
SMILES: Cc1cccc(C(=O)[O-])c1C
SELFIES: [C][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][=C][Ring1][=Branch2][C]
InChI: InChI=1S/C9H10O2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5H,1-2H3,(H,10,11)/p-1
Topological polar surface area: 40.1
XLogP: 2.8
The molecule is an oxonium betaine obtained by deprotonation of the 7-hydroxy group of delphinidin 3,3',5-tri-O-beta-D-glucoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a delphinidin 3,3',5-tri-O-glucoside.
IUPAC name: 2-[3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-7-one
SMILES: O=c1cc2oc(-c3cc(O)c(O)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc-2c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
SELFIES: [O][=C][C][=C][O][C][Branch2][Ring2][#Branch1][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][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][Ring2][Ring1][Ring2][=C][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][=C][Ring2][Ring2][=Branch1][C][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][Ring2][Branch1][=Branch1]
InChI: InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,38-48H,6-8H2/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1
Topological polar surface area: 365.0
XLogP: -5.1
The molecule is a phosphosphingolipid that consists of sphingosine having a phospho group attached at position 1 It has a role as a vasodilator agent, a sphingosine-1-phosphate receptor agonist, a signalling molecule, a T-cell proliferation inhibitor and a mouse metabolite. It derives from a sphingosine. It is a conjugate acid of a sphingosine 1-phosphate(1-).
IUPAC name: [(E,2S,3R)-2-amino-3-hydroxyoctadec-4-enyl] dihydrogen phosphate
SMILES: CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][/C][=C][/C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C18H38NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(20)17(19)16-24-25(21,22)23/h14-15,17-18,20H,2-13,16,19H2,1H3,(H2,21,22,23)/b15-14+/t17-,18+/m0/s1
Topological polar surface area: 113.0
XLogP: 1.9
The molecule is a pyranoindole that is notoamide S in which the phenolic hydrosy group at position 6 of the indole moiety has formal addition to the 3-methylbut-2-en-1-yl group at postion 7 of the indole moiety to give the corresponding 7,7-dimethyl-1,7-dihydropyrano[2,3-g]indole derivative. Isolated from a mussel-derived Aspergillus species. It has a role as a mycotoxin. It is a dipeptide, a pyrrolopyrazine, a notoamide and a pyranoindole. It derives from a notoamide S.
IUPAC name: (3S,8aS)-3-[[7,7-dimethyl-2-(2-methylbut-3-en-2-yl)-1H-pyrano[2,3-g]indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILES: C=CC(C)(C)c1[nH]c2c3c(ccc2c1C[C@@H]1N=C(O)[C@@H]2CCCN2C1=O)OC(C)(C)C=C3
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][NH1][C][=C][C][=Branch2][Ring1][O][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][C@@H1][N][=C][Branch1][C][O][C@@H1][C][C][C][N][Ring1][Branch1][C][Ring1][#Branch2][=O][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring2][Ring1][Branch2]
InChI: InChI=1S/C26H31N3O3/c1-6-25(2,3)22-17(14-18-24(31)29-13-7-8-19(29)23(30)27-18)15-9-10-20-16(21(15)28-22)11-12-26(4,5)32-20/h6,9-12,18-19,28H,1,7-8,13-14H2,2-5H3,(H,27,30)/t18-,19-/m0/s1
Topological polar surface area: 74.4
XLogP: 4.4
The molecule is a 1-acyl-sn-glycerol where arachidonoyl forms the 1-acyl group. It is a 1-acyl-sn-glycerol and a 1-arachidonoylglycerol. It is an enantiomer of a 3-arachidonoyl-sn-glycerol.
IUPAC name: [(2S)-2,3-dihydroxypropyl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)CO
SELFIES: [C][C][C][C][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]
InChI: InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-21-22(25)20-24/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-/t22-/m0/s1
Topological polar surface area: 66.8
XLogP: 5.5
The molecule is an organic heteroheptacyclic compound isolated from Albophoma yamanashiensis and has been shown to exhibit inhibitory activity against acyl-CoA:cholesterol acyltransferase. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heteroheptacyclic compound, an epoxide, an organonitrogen heterocyclic compound, a secondary amino compound, a secondary alcohol and a tertiary alcohol.
IUPAC name: (1S,2R,5S,7S,8R,9R,11S,12S,15S)-1,2-dimethyl-7-[2-(3-methylbut-2-enoxy)propan-2-yl]-6,10-dioxa-24-azaheptacyclo[13.10.0.02,12.05,11.09,11.017,25.018,23]pentacosa-17(25),18,20,22-tetraene-8,12-diol
SMILES: CC(C)=CCOC(C)(C)[C@H]1O[C@H]2CC[C@@]3(C)[C@@](O)(CC[C@H]4Cc5c([nH]c6ccccc56)[C@@]43C)[C@]23O[C@@H]3[C@@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][O][C][Branch1][C][C][Branch1][C][C][C@H1][O][C@H1][C][C][C@@][Branch1][C][C][C@@][Branch1][C][O][Branch2][Ring1][O][C][C][C@H1][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C@@][Ring1][N][Ring2][Ring1][C][C][C@][Ring2][Ring1][#Branch1][O][C@@H1][Ring1][Ring1][C@@H1][Ring2][Ring1][N][O]
InChI: InChI=1S/C32H43NO5/c1-18(2)13-16-36-28(3,4)26-24(34)27-32(38-27)23(37-26)12-14-29(5)30(6)19(11-15-31(29,32)35)17-21-20-9-7-8-10-22(20)33-25(21)30/h7-10,13,19,23-24,26-27,33-35H,11-12,14-17H2,1-6H3/t19-,23-,24+,26-,27+,29+,30+,31-,32-/m0/s1
Topological polar surface area: 87.2
XLogP: 4.5
The molecule is an alpha-amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 6-chloro-D-tryptophan; major species at pH 7.3. It is a tautomer of a 6-chloro-D-tryptophan.
IUPAC name: (2R)-2-azaniumyl-3-(6-chloro-1H-indol-3-yl)propanoate
SMILES: N[C@H](Cc1c[nH]c2cc(Cl)ccc12)C(=O)O
SELFIES: [N][C@H1][Branch2][Ring1][C][C][C][=C][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C11H11ClN2O2/c12-7-1-2-8-6(3-9(13)11(15)16)5-14-10(8)4-7/h1-2,4-5,9,14H,3,13H2,(H,15,16)/t9-/m1/s1
Topological polar surface area: 83.6
XLogP: 0.4
The molecule is an organic disulfide that results from the formal oxidative dimerisation of N,N-dimethyldithiocarbamic acid. It is widely used as a fungicidal seed treatment. It has a role as an antibacterial drug, an antiseptic drug and an antifungal agrochemical. It contains a dimethyldithiocarbamate. It derives from a dimethyldithiocarbamic acid.
IUPAC name: dimethylcarbamothioylsulfanyl N,N-dimethylcarbamodithioate
SMILES: CN(C)C(=S)SSC(=S)N(C)C
SELFIES: [C][N][Branch1][C][C][C][=Branch1][C][=S][S][S][C][=Branch1][C][=S][N][Branch1][C][C][C]
InChI: InChI=1S/C6H12N2S4/c1-7(2)5(9)11-12-6(10)8(3)4/h1-4H3
Topological polar surface area: 121.0
XLogP: 1.7
The molecule is an enamide obtained by the formal condensation of the amino group of glycine with the carboxy group of 14,14-dibromotetradeca-2,13-dienoic acid (the 2E stereoisomer). It is isolated from the marine sponge Siliquariaspongia sp. and exhibits antibacterial properties. It has a role as a metabolite and an antibacterial agent. It is a monocarboxylic acid, an enamide, an organobromine compound, a N-acylglycine and a fatty amide.
IUPAC name: 2-[[(2E)-14,14-dibromotetradeca-2,13-dienoyl]amino]acetic acid
SMILES: O=C(O)CN=C(O)/C=C/CCCCCCCCCC=C(Br)Br
SELFIES: [O][=C][Branch1][C][O][C][N][=C][Branch1][C][O][/C][=C][/C][C][C][C][C][C][C][C][C][C][=C][Branch1][C][Br][Br]
InChI: InChI=1S/C16H25Br2NO3/c17-14(18)11-9-7-5-3-1-2-4-6-8-10-12-15(20)19-13-16(21)22/h10-12H,1-9,13H2,(H,19,20)(H,21,22)/b12-10+
Topological polar surface area: 66.4
XLogP: 6.0
The molecule is a benzoate ester that is the methyl ester of anthranilic acid. It has a role as a metabolite and a flavouring agent. It derives from an anthranilic acid.
IUPAC name: methyl 2-aminobenzoate
SMILES: COC(=O)c1ccccc1N
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N]
InChI: InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3
Topological polar surface area: 52.3
XLogP: 1.9
The molecule is a 6-alkylaminopurine that is 7H-purin-6-amine where one of the hydrogens of the amino group is replaced by a 4-hydroxy-3-methylbutyl group. It is an intermediate in the zeatin biosynthesis. It has a role as a cytokinin and a plant metabolite.
IUPAC name: (2R)-2-methyl-4-(7H-purin-6-ylamino)butan-1-ol
SMILES: C[C@@H](CO)CCNc1nc[nH]c2ncnc1-2
SELFIES: [C][C@@H1][Branch1][Ring1][C][O][C][C][N][C][N][=C][NH1][C][=N][C][=N][C][=Ring1][=Branch2][Ring1][Branch1]
InChI: InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)/t7-/m1/s1
Topological polar surface area: 86.7
XLogP: 0.9
The molecule is a C-glycosyl compound that is apigenin substituted by a beta-D-glucosyl group and a beta-D-xylosyl group at positions 6 and 8 respectively. It has a role as a plant metabolite. It is a C-glycosyl compound and a trihydroxyflavone. It derives from an isovitexin.
IUPAC name: 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
SMILES: O=c1cc(-c2ccc(O)cc2)oc2c([C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12
SELFIES: [O][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][=C][Branch1][S][C@@H1][O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][O][C][Branch1][C][O][=C][Branch2][Ring1][Ring2][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C][Branch1][C][O][=C][Ring2][Ring2][#Branch1][Ring2][Ring1][N]
InChI: InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)15-19(33)14-10(29)5-12(8-1-3-9(28)4-2-8)39-24(14)16(20(15)34)25-22(36)17(31)11(30)7-38-25/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13-,17+,18-,21+,22-,23-,25+,26+/m1/s1
Topological polar surface area: 247.0
XLogP: -2.2
The molecule is a member of the class of pterocarpans that is (6aR,11aR)-pterocarpan substituted by hydroxy groups at positions 3 and 8, a methoxy group at position 9 and prenyl groups at positions 2 and 10. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a melanin synthesis inhibitor and a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.
IUPAC name: (6aR,11aR)-9-methoxy-2,10-bis(3-methylbut-2-enyl)-6a,11a-dihydro-6H-[1]benzofuro[3,2-c]chromene-3,8-diol
SMILES: COc1c(O)cc2c(c1CC=C(C)C)O[C@H]1c3cc(CC=C(C)C)c(O)cc3OC[C@@H]21
SELFIES: [C][O][C][=C][Branch1][C][O][C][=C][C][=Branch1][O][=C][Ring1][#Branch1][C][C][=C][Branch1][C][C][C][O][C@H1][C][=C][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][N][O][C][C@@H1][Ring2][Ring1][=Branch2][Ring1][S]
InChI: InChI=1S/C26H30O5/c1-14(2)6-8-16-10-19-23(12-21(16)27)30-13-20-18-11-22(28)26(29-5)17(9-7-15(3)4)24(18)31-25(19)20/h6-7,10-12,20,25,27-28H,8-9,13H2,1-5H3/t20-,25-/m0/s1
Topological polar surface area: 68.2
XLogP: 6.1
The molecule is a long-chain primary fatty alcohol that is docosan-1-ol substituted by a methyl group at position 20. It derives from a docosan-1-ol.
IUPAC name: 20-methyldocosan-1-ol
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCO
SELFIES: [C][C][C][Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C23H48O/c1-3-23(2)21-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22-24/h23-24H,3-22H2,1-2H3
Topological polar surface area: 20.2
XLogP: 10.8
The molecule is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of (12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoic acid. It has a role as a mammalian metabolite. It is a fatty amide, a N-acylglycine and a lipid hydroperoxide. It derives from a 12(S)-HPETE. It is a conjugate acid of a N-[(12S)-hydroperoxy-(5Z,8Z,10E,14Z)-icosatetraenoyl]glycinate.
IUPAC name: 2-[[(5Z,8Z,10E,12S,14Z)-12-hydroperoxyicosa-5,8,10,14-tetraenoyl]amino]acetic acid
SMILES: CCCCC/C=C\C[C@@H](/C=C/C=C\C/C=C\CCCC(O)=NCC(=O)O)OO
SELFIES: [C][C][C][C][C][/C][=C][\C][C@@H1][Branch2][Ring1][=Branch1][/C][=C][/C][=C][\C][/C][=C][\C][C][C][C][Branch1][C][O][=N][C][C][=Branch1][C][=O][O][O][O]
InChI: InChI=1S/C22H35NO5/c1-2-3-4-5-10-13-16-20(28-27)17-14-11-8-6-7-9-12-15-18-21(24)23-19-22(25)26/h7-11,13-14,17,20,27H,2-6,12,15-16,18-19H2,1H3,(H,23,24)(H,25,26)/b9-7-,11-8-,13-10-,17-14+/t20-/m0/s1
Topological polar surface area: 95.9
XLogP: 4.6
The molecule is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (S)-imazaquin. It is a conjugate base of a (S)-imazaquin. It is an enantiomer of a (R)-imazaquin(1-).
IUPAC name: 2-[(4S)-4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl]quinoline-3-carboxylate
SMILES: CC(C)[C@]1(C)NC(c2nc3ccccc3cc2C(=O)[O-])=NC1=O
SELFIES: [C][C][Branch1][C][C][C@][Branch1][C][C][N][C][Branch2][Ring1][Ring2][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][O-1][=N][C][Ring2][Ring1][Ring1][=O]
InChI: InChI=1S/C17H17N3O3/c1-9(2)17(3)16(23)19-14(20-17)13-11(15(21)22)8-10-6-4-5-7-12(10)18-13/h4-9H,1-3H3,(H,21,22)(H,19,20,23)/p-1/t17-/m0/s1
Topological polar surface area: 94.5
XLogP: 3.2
The molecule is a member of the class of anthraquinones that is 9,10-anthraquinone substituted at positions 2 and 6 by sulfo groups. It is an anthraquinone and an arenesulfonic acid. It derives from a 9,10-anthraquinone. It is a conjugate acid of an anthraquinone-2,6-disulfonate.
IUPAC name: 9,10-dioxoanthracene-2,6-disulfonic acid
SMILES: O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2ccc(S(=O)(=O)O)cc21
SELFIES: [O][=C][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][#Branch2][Ring2][Ring1][#Branch1]
InChI: InChI=1S/C14H8O8S2/c15-13-9-3-1-7(23(17,18)19)5-11(9)14(16)10-4-2-8(6-12(10)13)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)
Topological polar surface area: 160.0
XLogP: 0.4
The molecule is a 2-acetyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl group is specified as (9Z)-hexadecenyl. It has a role as a mouse metabolite.
IUPAC name: [(2R)-2-acetyloxy-3-[(Z)-hexadec-9-enoxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate
SMILES: CCCCCC/C=C\CCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(C)=O
SELFIES: [C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][O][C][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][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C26H52NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-31-23-26(34-25(2)28)24-33-35(29,30)32-22-20-27(3,4)5/h11-12,26H,6-10,13-24H2,1-5H3/b12-11-/t26-/m1/s1
Topological polar surface area: 94.1
XLogP: 5.6