introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a lignan isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, an organic heterotricyclic compound, an oxacycle, a dimethoxybenzene and a member of phenols.
IUPAC name: (5aR,6S,11aR)-6-(4-hydroxy-3,5-dimethoxyphenyl)-7,9-dimethoxy-3,3-dimethyl-1,5,5a,6,11,11a-hexahydrobenzo[h][2,4]benzodioxepin-8-ol
SMILES: COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C[C@H]3COC(C)(C)OC[C@@H]32)cc(OC)c1O
SELFIES: [C][O][C][=C][C][Branch2][Ring2][Branch2][C@H1][C][=C][Branch1][S][C][=C][Branch1][Ring1][O][C][C][Branch1][C][O][=C][Ring1][=Branch2][O][C][C][C@H1][C][O][C][Branch1][C][C][Branch1][C][C][O][C][C@@H1][Ring1][=Branch2][Ring2][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C][O]
InChI: InChI=1S/C25H32O8/c1-25(2)32-11-15-7-13-8-19(30-5)23(27)24(31-6)21(13)20(16(15)12-33-25)14-9-17(28-3)22(26)18(10-14)29-4/h8-10,15-16,20,26-27H,7,11-12H2,1-6H3/t15-,16-,20+/m0/s1
Topological polar surface area: 95.8
XLogP: 3.6
The molecule is a member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8, a methyl group at position 6 and an oxo group at position 9. It has been isolated from Aspergillus sydowii. It has a role as an Aspergillus metabolite. It is a member of xanthones, a carboxylic ester and a polyphenol.
IUPAC name: methyl 2,8-dihydroxy-6-methyl-9-oxoxanthene-1-carboxylate
SMILES: COC(=O)c1c(O)ccc2oc3cc(C)cc(O)c3c(=O)c12
SELFIES: [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][C][=Ring1][=N]
InChI: InChI=1S/C16H12O6/c1-7-5-9(18)12-11(6-7)22-10-4-3-8(17)13(16(20)21-2)14(10)15(12)19/h3-6,17-18H,1-2H3
Topological polar surface area: 93.1
XLogP: 3.6
The molecule is a ribonucleoside triphosphate oxoanion obtained by deprotonation of the three diphosphate OH groups of N(6)-(dimethylallyl)adenosine 5'-diphosphate. It is a conjugate base of a N(6)-(dimethylallyl)adenosine 5'-diphosphate.
IUPAC name: [[(2R,3S,4R,5R)-3,4-dihydroxy-5-[6-(3-methylbut-2-enylamino)purin-9-yl]oxolan-2-yl]methoxy-oxidophosphoryl] phosphate
SMILES: CC(C)=CCNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)([O-])[O-])[C@@H](O)[C@H]1O
SELFIES: [C][C][Branch1][C][C][=C][C][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1][C@@H1][Branch1][C][O][C@H1][Ring1][S][O]
InChI: InChI=1S/C15H23N5O10P2/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(29-15)5-28-32(26,27)30-31(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,26,27)(H,16,17,18)(H2,23,24,25)/p-3/t9-,11-,12-,15-/m1/s1
Topological polar surface area: 227.0
XLogP: -2.7
The molecule is a flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxydaidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an anti-inflammatory agent. It is a conjugate base of a 2'-hydroxydaidzein.
IUPAC name: 5-hydroxy-2-(7-hydroxy-4-oxochromen-3-yl)phenolate
SMILES: O=c1c(-c2ccc([O-])cc2O)coc2cc(O)ccc12
SELFIES: [O][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][O-1][C][=C][Ring1][#Branch1][O][=C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][Ring1][Ring1][#Branch1]
InChI: InChI=1S/C15H10O5/c16-8-1-3-10(13(18)5-8)12-7-20-14-6-9(17)2-4-11(14)15(12)19/h1-7,16-18H/p-1
Topological polar surface area: 89.8
XLogP: 2.8
The molecule is a polyatomic cation consisting of four phenyl groups attached to stibonium. It derives from a hydride of a stibonium.
IUPAC name: tetraphenylstibanium
SMILES: [Sb+].[c]1ccccc1.[c]1ccccc1.[c]1ccccc1.[c]1ccccc1
SELFIES: [C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][Sb+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1]
InChI: InChI=1S/4C6H5.Sb/c4*1-2-4-6-5-3-1;/h4*1-5H;/q;;;;+1
Topological polar surface area: 0.0
The molecule is a purine 2'-deoxyribonucleoside consisting of 2'-deoxyguanosine having a 1-carboxyethyl group attached at the N(2)-position. It derives from a 2'-deoxyguanosine.
IUPAC name: 2-[[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]amino]propanoic acid
SMILES: CC(N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1)C(=O)O
SELFIES: [C][C][Branch2][Ring2][Ring1][N][=C][N][=C][Branch1][C][O][C][N][=C][N][Branch1][#C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][Ring1][Branch2][C][=Ring1][=N][NH1][Ring2][Ring1][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C13H17N5O6/c1-5(12(22)23)15-13-16-10-9(11(21)17-13)14-4-18(10)8-2-6(20)7(3-19)24-8/h4-8,19-20H,2-3H2,1H3,(H,22,23)(H2,15,16,17,21)/t5?,6-,7+,8+/m0/s1
Topological polar surface area: 158.0
XLogP: -0.5
The molecule is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid; major species at pH 7.3. It is a conjugate base of a 4-methoxy-1-methyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid.
IUPAC name: 4-methoxy-1-methyl-2-oxopyridine-3-carboxylate
SMILES: COc1ccn(C)c(=O)c1C(=O)[O-]
SELFIES: [C][O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C8H9NO4/c1-9-4-3-5(13-2)6(7(9)10)8(11)12/h3-4H,1-2H3,(H,11,12)/p-1
Topological polar surface area: 69.7
XLogP: 0.5
The molecule is an organic cation that is the conjugate acid of 5-O-beta-D-mycaminosyl-20-oxotylactone, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a 5-O-beta-D-mycaminosyl-20-oxotylonolide.
IUPAC name: [(2R,3R,4S,5S,6R)-2-[[(4R,5S,6S,7R,9R,11E,13E,15S,16R)-16-ethyl-4-hydroxy-5,9,13,15-tetramethyl-2,10-dioxo-7-(2-oxoethyl)-1-oxacyclohexadeca-11,13-dien-6-yl]oxy]-3,5-dihydroxy-6-methyloxan-4-yl]-dimethylazanium
SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/C(C)=C/[C@@H]1C
SELFIES: [C][C][C@H1][O][C][=Branch1][C][=O][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][C][C@@H1][Branch2][Ring1][Branch2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][=Branch1][NH1+1][Branch1][C][C][C][C@H1][Ring1][O][O][C@@H1][Branch1][Ring2][C][C][=O][C][C@@H1][Branch1][C][C][C][=Branch1][C][=O][/C][=C][/C][Branch1][C][C][=C][/C@@H1][Ring2][Ring2][=Branch1][C]
InChI: InChI=1S/C31H51NO9/c1-9-25-19(4)14-17(2)10-11-23(34)18(3)15-22(12-13-33)30(20(5)24(35)16-26(36)40-25)41-31-29(38)27(32(7)8)28(37)21(6)39-31/h10-11,13-14,18-22,24-25,27-31,35,37-38H,9,12,15-16H2,1-8H3/p+1/b11-10+,17-14+/t18-,19+,20+,21-,22+,24-,25-,27+,28-,29-,30-,31+/m1/s1
Topological polar surface area: 144.0
XLogP: 2.2
The molecule is an organic heterotetracyclic compound that is 2,3-dihydro-5H-furo[3,2-b]xanthen-5-one substituted by hydroxy groups at positions 4, 7, 8 and 9, an isoprenyl group at position 6 and a prop-1-en-2-yl group at position 2. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an organic heterotetracyclic compound, a cyclic ketone, a polyphenol and a cyclic ether.
IUPAC name: 4,7,8,9-tetrahydroxy-6-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydrofuro[3,2-b]xanthen-5-one
SMILES: C=C(C)C1Cc2c(cc3oc4c(O)c(O)c(O)c(CC=C(C)C)c4c(=O)c3c2O)O1
SELFIES: [C][=C][Branch1][C][C][C][C][C][=C][Branch2][Ring2][O][C][=C][O][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=C][C][=Branch1][C][=O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1][O][O][Ring2][Ring1][O]
InChI: InChI=1S/C23H22O7/c1-9(2)5-6-11-16-20(26)17-15(30-23(16)22(28)21(27)19(11)25)8-14-12(18(17)24)7-13(29-14)10(3)4/h5,8,13,24-25,27-28H,3,6-7H2,1-2,4H3
Topological polar surface area: 116.0
XLogP: 5.3
The molecule is a 1-acyl-sn-glycerol 3-phosphate having lauroyl (dodecanoyl) as the 1-O-acyl group. It is a 1-acyl-sn-glycerol 3-phosphate and a dodecanoate ester. It is a conjugate acid of a 1-lauroyl-sn-glycerol 3-phosphate(2-).
IUPAC name: [(2R)-2-hydroxy-3-phosphonooxypropyl] dodecanoate
SMILES: CCCCCCCCCCCC(=O)OC[C@@H](O)COP(=O)(O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C15H31O7P/c1-2-3-4-5-6-7-8-9-10-11-15(17)21-12-14(16)13-22-23(18,19)20/h14,16H,2-13H2,1H3,(H2,18,19,20)/t14-/m1/s1
Topological polar surface area: 113.0
XLogP: 2.9
The molecule is a steroid sulfate oxoanion obtained by deprotonation of the sulfo group of 17beta-estradiol 3-sulfate; major species at pH 7.3. It is a conjugate base of a 17beta-estradiol 3-sulfate.
IUPAC name: [(8R,9S,13S,14S,17S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] sulfate
SMILES: C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)[O-])cc4CC[C@H]3[C@@H]1CC[C@@H]2O
SELFIES: [C][C@][C][C][C@@H1][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][=C][Ring1][O][C][C][C@H1][Ring1][#C][C@@H1][Ring2][Ring1][Ring1][C][C][C@@H1][Ring2][Ring1][=Branch1][O]
InChI: InChI=1S/C18H24O5S/c1-18-9-8-14-13-5-3-12(23-24(20,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)19/h3,5,10,14-17,19H,2,4,6-9H2,1H3,(H,20,21,22)/p-1/t14-,15-,16+,17+,18+/m1/s1
Topological polar surface area: 95.0
XLogP: 2.0
The molecule is a fluoroamino acid, a non-proteinogenic L-alpha-amino acid and a L-threonine derivative. It is a tautomer of a 4-fluoro-L-threonine zwitterion.
IUPAC name: (2S,3S)-2-amino-4-fluoro-3-hydroxybutanoic acid
SMILES: N[C@H](C(=O)O)[C@H](O)CF
SELFIES: [N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C@H1][Branch1][C][O][C][F]
InChI: InChI=1S/C4H8FNO3/c5-1-2(7)3(6)4(8)9/h2-3,7H,1,6H2,(H,8,9)/t2-,3+/m1/s1
Topological polar surface area: 83.6
XLogP: -3.0
The molecule is an arenesulfonate arising from deprotonation of the sulfo groups of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It is a conjugate base of a 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonic acid. It derives from a hydride of a stilbene.
IUPAC name: 5-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-[(E)-2-[4-[[4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]benzenesulfonate
SMILES: O=S(=O)([O-])c1cc(N=c2[nH]c(N(CCO)CCO)nc(=Nc3ccccc3)[nH]2)ccc1/C=C/c1ccc(N=c2[nH]c(N(CCO)CCO)nc(=Nc3ccccc3)[nH]2)cc1S(=O)(=O)[O-]
SELFIES: [O][=S][=Branch1][C][=O][Branch1][C][O-1][C][=C][C][Branch2][Ring1][P][N][=C][NH1][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][=N][C][=Branch1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring2][Ring1][Ring2][=C][C][=C][Ring2][Ring1][O][/C][=C][/C][=C][C][=C][Branch2][Ring1][P][N][=C][NH1][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][=N][C][=Branch1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]
InChI: InChI=1S/C40H44N12O10S2/c53-21-17-51(18-22-54)39-47-35(41-29-7-3-1-4-8-29)45-37(49-39)43-31-15-13-27(33(25-31)63(57,58)59)11-12-28-14-16-32(26-34(28)64(60,61)62)44-38-46-36(42-30-9-5-2-6-10-30)48-40(50-38)52(19-23-55)20-24-56/h1-16,25-26,53-56H,17-24H2,(H,57,58,59)(H,60,61,62)(H2,41,43,45,47,49)(H2,42,44,46,48,50)/p-2/b12-11+
Topological polar surface area: 344.0
XLogP: 3.3
The molecule is an arsonium ion that is choline in which the central nitrogen has been replaced by arsenic. It has a role as a marine metabolite, a xenobiotic and a human urinary metabolite. It is an arsonium ion and an organoarsenic compound.
IUPAC name: 2-hydroxyethyl(trimethyl)arsanium
SMILES: C[As+](C)(C)CCO
SELFIES: [C][As+1][Branch1][C][C][Branch1][C][C][C][C][O]
InChI: InChI=1S/C5H14AsO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
Topological polar surface area: 20.2
The molecule is a hydrate resulting from the the formal combination of anhydrous aluminium sulfate with approximately 18 mol eq. of water. The commercial product usually contains 5-10% less water than theory. It is one of the commonest hydrates of aluminium sulfate. It is a hydrate and an aluminium sulfate. It contains an aluminium sulfate (anhydrous).
IUPAC name: dialuminum;trisulfate;octadecahydrate
SMILES: O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[Al+3]
SELFIES: [O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Al+3].[Al+3]
InChI: InChI=1S/2Al.3H2O4S.18H2O/c;;3*1-5(2,3)4;;;;;;;;;;;;;;;;;;/h;;3*(H2,1,2,3,4);18*1H2/q2*+3;;;;;;;;;;;;;;;;;;;;;/p-6
Topological polar surface area: 284.0
The molecule is a member of the class of pyrrolidin-2-ones isolated from the fungal fermentation broth of Chaetomium globosum and shown to exhibit inhibitory activity against chemokine receptor CCR-5. It has a role as a chemokine receptor 5 antagonist and a Chaetomium metabolite. It is a carbobicyclic compound, an enol, a monocarboxylic acid, a member of pyrrolidin-2-ones and a member of octahydronaphthalenes.
IUPAC name: (2R)-3-[(2R,4Z)-4-[[(1S,2R,4aS,6R,8S,8aR)-2-[(E)-but-2-en-2-yl]-6,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-hydroxymethylidene]-3,5-dioxopyrrolidin-2-yl]-2-hydroxy-2-methylpropanoic acid
SMILES: C/C=C(\C)[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@H]2[C@@H]1/C(O)=C1\C(=O)[C@@H](C[C@@](C)(O)C(=O)O)N=C1O
SELFIES: [C][/C][=C][Branch1][C][\C][C@@H1][C][=C][C@@H1][C][C@H1][Branch1][C][C][C][C@H1][Branch1][C][C][C@H1][Ring1][Branch2][C@@H1][Ring1][N][/C][Branch1][C][O][=C][\C][=Branch1][C][=O][C@@H1][Branch1][=C][C][C@@][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O][N][=C][Ring1][=N][O]
InChI: InChI=1S/C25H35NO6/c1-6-13(3)16-8-7-15-10-12(2)9-14(4)18(15)19(16)22(28)20-21(27)17(26-23(20)29)11-25(5,32)24(30)31/h6-8,12,14-19,28,32H,9-11H2,1-5H3,(H,26,29)(H,30,31)/b13-6+,22-20-/t12-,14+,15-,16+,17-,18-,19-,25-/m1/s1
Topological polar surface area: 124.0
XLogP: 4.5
The molecule is a 2,4,6-trimethylphenylalanine that has D-configuration at the 2-position. It is a 2,4,6-trimethylphenylalanine and a D-phenylalanine derivative. It is an enantiomer of a L-2,4,6-trimethylphenylalanine.
IUPAC name: (2R)-2-amino-3-(2,4,6-trimethylphenyl)propanoic acid
SMILES: Cc1cc(C)c(C[C@@H](N)C(=O)O)c(C)c1
SELFIES: [C][C][=C][C][Branch1][C][C][=C][Branch1][O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][=C]
InChI: InChI=1S/C12H17NO2/c1-7-4-8(2)10(9(3)5-7)6-11(13)12(14)15/h4-5,11H,6,13H2,1-3H3,(H,14,15)/t11-/m1/s1
Topological polar surface area: 63.3
XLogP: -0.3
The molecule is a 2-monoglyceride where the acyl group is (9Z)-octadecenoyl. It is a monooleoylglycerol and a 2-acylglycerol 18:1. It derives from an oleic acid.
IUPAC name: 1,3-dihydroxypropan-2-yl (Z)-octadec-9-enoate
SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)CO
SELFIES: [C][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][Ring1][C][O][C][O]
InChI: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-20(18-22)19-23/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9-
Topological polar surface area: 66.8
XLogP: 6.3
The molecule is a tirucallane triterpenoid found in Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, an epoxide and a tirucallane triterpenoid.
IUPAC name: (5R,9R,10R,13S,14S,17S)-17-[4-[(2R)-3,3-dimethyloxiran-2-yl]-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILES: CC(CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C
SELFIES: [C][C][Branch1][#C][C][C][=Branch1][C][=O][C@@H1][O][C][Ring1][Ring1][Branch1][C][C][C][C@@H1][C][C][C@][Branch1][C][C][C][=C][C][C@H1][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][C][C@][Ring1][=Branch2][Branch1][C][C][C@H1][Ring1][=C][C][C][C@@][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C30H46O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,23,25H,10-17H2,1-8H3/t18?,19-,20-,23-,25-,28+,29-,30+/m0/s1
Topological polar surface area: 46.7
XLogP: 6.4
The molecule is a fatty acid ester obtained by formal condensation of the carboxy group of octadecanoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. It is a fatty acid ester and a monocarboxylic acid. It derives from a 13-hydroxyoctadecanoic acid and an octadecanoic acid. It is a conjugate acid of a 13-(octadecanoyloxy)octadecanoate.
IUPAC name: 13-octadecanoyloxyoctadecanoic acid
SMILES: CCCCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC(=O)O
SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch1][=Branch1][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C36H70O4/c1-3-5-7-8-9-10-11-12-13-14-15-19-22-25-29-33-36(39)40-34(30-26-6-4-2)31-27-23-20-17-16-18-21-24-28-32-35(37)38/h34H,3-33H2,1-2H3,(H,37,38)
Topological polar surface area: 63.6
XLogP: 15.3
The molecule is the (S)-enantiomer of gabaculine. It has a role as a bacterial metabolite and an EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor. It is an enantiomer of a (R)-gabaculine.
IUPAC name: (5S)-5-aminocyclohexa-1,3-diene-1-carboxylic acid
SMILES: N[C@@H]1C=CC=C(C(=O)O)C1
SELFIES: [N][C@@H1][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=Branch2]
InChI: InChI=1S/C7H9NO2/c8-6-3-1-2-5(4-6)7(9)10/h1-3,6H,4,8H2,(H,9,10)/t6-/m1/s1
Topological polar surface area: 63.3
XLogP: -2.2
The molecule is a steroid sulfate oxoanion that is the conjugate base of 16alpha-hydroxydehydroepiandrosterone 3-sulfate, arising from deprotonation of the sulfate OH group; major species at pH 7.3. It is a conjugate base of a 16alpha-hydroxydehydroepiandrosterone 3-sulfate.
IUPAC name: [(3S,8R,9S,10R,13S,14S,16R)-16-hydroxy-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] sulfate
SMILES: C[C@]12CC[C@H](OS(=O)(=O)[O-])CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@H](O)C[C@@H]12
SELFIES: [C][C@][C][C][C@H1][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1][C][C][Ring1][O][=C][C][C@@H1][C@@H1][Ring1][#C][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][C@@H1][Ring1][N][Ring1][Branch2]
InChI: InChI=1S/C19H28O6S/c1-18-7-5-12(25-26(22,23)24)9-11(18)3-4-13-14(18)6-8-19(2)15(13)10-16(20)17(19)21/h3,12-16,20H,4-10H2,1-2H3,(H,22,23,24)/p-1/t12-,13+,14-,15-,16+,18-,19-/m0/s1
Topological polar surface area: 112.0
XLogP: 2.2
The molecule is a purine ribonucleoside 5'-diphosphate having xanthosine as the nucleobase. It has a role as an Escherichia coli metabolite. It is a xanthosine 5'-phosphate and a purine ribonucleoside 5'-diphosphate. It is a conjugate acid of a XDP(3-).
IUPAC name: [(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILES: O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring2][N][C][=N][C][=C][Branch1][C][O][N][=C][Branch1][C][O][N][=C][Ring1][Branch2][Ring1][O][C@H1][Branch1][C][O][C@@H1][Ring1][P][O]
InChI: InChI=1S/C10H14N4O12P2/c15-5-3(1-24-28(22,23)26-27(19,20)21)25-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1
Topological polar surface area: 239.0
XLogP: -5.1
The molecule is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 2', a prenyl group at position 8 and a dimethylallyl group at position 5'. Isolated from Dalea boliviana, it exhibits inhibitory activity against tyrosinase. It has a role as an EC 1.14.18.1 (tyrosinase) inhibitor and a plant metabolite.
IUPAC name: (2S)-5,7-dihydroxy-2-[2-hydroxy-5-(2-methylbut-3-en-2-yl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
SMILES: C=CC(C)(C)c1ccc(O)c([C@@H]2CC(=O)c3c(O)cc(O)c(CC=C(C)C)c3O2)c1
SELFIES: [C][=C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring2][C][C@@H1][C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][Branch2][C][C][=C][Branch1][C][C][C][=C][Ring1][=N][O][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2]
InChI: InChI=1S/C25H28O5/c1-6-25(4,5)15-8-10-18(26)17(11-15)22-13-21(29)23-20(28)12-19(27)16(24(23)30-22)9-7-14(2)3/h6-8,10-12,22,26-28H,1,9,13H2,2-5H3/t22-/m0/s1
Topological polar surface area: 87.0
XLogP: 6.3
The molecule is a dipeptide composed of L-phenylalanine and L-histidine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-phenylalanine and a L-histidine. It is a tautomer of a Phe-His zwitterion.
IUPAC name: (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
SMILES: N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O
SELFIES: [N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch2][C][C][=C][N][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C15H18N4O3/c16-12(6-10-4-2-1-3-5-10)14(20)19-13(15(21)22)7-11-8-17-9-18-11/h1-5,8-9,12-13H,6-7,16H2,(H,17,18)(H,19,20)(H,21,22)/t12-,13-/m0/s1
Topological polar surface area: 121.0
XLogP: -2.7
The molecule is a monoterpenoid indole alkaloid with formula C21H26N2O2, isolated from several species of Strychnos. It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, a primary alcohol, a tertiary amino compound, an organic heteropentacyclic compound and a member of acetamides.
IUPAC name: 1-[(1R,9S,10S,11R,12E,17S)-12-ethylidene-10-(hydroxymethyl)-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-8-yl]ethanone
SMILES: C/C=C1/CN2CC[C@]34c5ccccc5N(C(C)=O)[C@H]3[C@@H](CO)[C@H]1C[C@H]24
SELFIES: [C][/C][=C][/C][N][C][C][C@][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch1][C][Branch1][C][C][=O][C@H1][Ring1][N][C@@H1][Branch1][Ring1][C][O][C@H1][Ring2][Ring1][Branch1][C][C@H1][Ring2][Ring1][Branch1][Ring2][Ring1][C]
InChI: InChI=1S/C21H26N2O2/c1-3-14-11-22-9-8-21-17-6-4-5-7-18(17)23(13(2)25)20(21)16(12-24)15(14)10-19(21)22/h3-7,15-16,19-20,24H,8-12H2,1-2H3/b14-3-/t15-,16-,19-,20-,21+/m0/s1
Topological polar surface area: 43.8
XLogP: 1.4
The molecule is a branched trisaccharide consisting of beta-D-galactose having an alpha-L-fucosyl residue at the 2-position and an alpha-D-galactosyl residue at the 3-position. It has a role as an epitope.
IUPAC name: (2S,3S,4R,5S,6S)-2-[(2R,3R,4S,5S,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H](CO)O[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring2][#Branch2][O][C@@H1][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][Ring1][C][O][O][C@H1][Ring2][Ring1][Branch1][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][#C][O]
InChI: InChI=1S/C18H32O15/c1-4-7(21)10(24)12(26)17(29-4)33-15-14(9(23)6(3-20)30-16(15)28)32-18-13(27)11(25)8(22)5(2-19)31-18/h4-28H,2-3H2,1H3/t4-,5+,6+,7+,8-,9-,10+,11-,12-,13+,14-,15+,16+,17-,18+/m0/s1
Topological polar surface area: 248.0
XLogP: -5.3