introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a steroid that consists of androstane having double bonds at positions 1 and 4 and two keto groups at positions 3 and 17. It is a 17-oxo steroid, a 3-oxo-Delta(4) steroid and a 3-oxo-Delta(1) steroid. It derives from a hydride of an androstane.
IUPAC name: (8R,9S,10R,13S,14S)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-dione
SMILES: C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
SELFIES: [C][C@][C][=C][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][C][C][C@@H1][C@@H1][Ring1][O][C][C][C@][Branch1][C][C][C][=Branch1][C][=O][C][C][C@@H1][Ring1][O][Ring1][#Branch1]
InChI: InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Topological polar surface area: 34.1
XLogP: 3.0
The molecule is a carboxamide resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)valine with the amino group of methyl 3-amino-3-(4-chlorophenyl)propanoate. It is a carbamate ester, a valine derivative, a carboxamide, a member of monochlorobenzenes and a methyl ester.
IUPAC name: methyl 3-(4-chlorophenyl)-3-[[3-methyl-2-(propan-2-yloxycarbonylamino)butanoyl]amino]propanoate
SMILES: COC(=O)CC(N=C(O)C(N=C(O)OC(C)C)C(C)C)c1ccc(Cl)cc1
SELFIES: [C][O][C][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][N][=C][Branch1][C][O][C][Branch1][N][N][=C][Branch1][C][O][O][C][Branch1][C][C][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C19H27ClN2O5/c1-11(2)17(22-19(25)27-12(3)4)18(24)21-15(10-16(23)26-5)13-6-8-14(20)9-7-13/h6-9,11-12,15,17H,10H2,1-5H3,(H,21,24)(H,22,25)
Topological polar surface area: 93.7
XLogP: 3.4
The molecule is a nitrile that is acetonitrile in which one of the hydrogens is replaced by a 4-hydroxyphenyl group while a second hydrogen is replaced by a 4-hydroxybenzyl group. It is a specific agonist for estrogen receptor beta (ERbeta). It has a role as an estrogen receptor agonist. It is a member of phenols and a nitrile.
IUPAC name: 2,3-bis(4-hydroxyphenyl)propanenitrile
SMILES: N#CC(Cc1ccc(O)cc1)c1ccc(O)cc1
SELFIES: [N][#C][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1]
InChI: InChI=1S/C15H13NO2/c16-10-13(12-3-7-15(18)8-4-12)9-11-1-5-14(17)6-2-11/h1-8,13,17-18H,9H2
Topological polar surface area: 64.2
XLogP: 2.9
The molecule is an ammonium ion resulting from the protonation of the nitrogen of the dimethylaminoethyl substituent of diltiazem. The major species at pH 7.3. It has a role as a histamine agonist, a calcium channel blocker and a vasodilator agent. It is a conjugate acid of a diltiazem. It is an enantiomer of an ent-diltiazem(1+).
IUPAC name: 2-[(2S,3S)-3-acetyloxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]ethyl-dimethylazanium
SMILES: COc1ccc([C@@H]2Sc3ccccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1
SELFIES: [C][O][C][=C][C][=C][Branch2][Ring2][C][C@@H1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch2][C][C][NH1+1][Branch1][C][C][C][C][=Branch1][C][=O][C@@H1][Ring1][P][O][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][O]
InChI: InChI=1S/C22H26N2O4S/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3/h5-12,20-21H,13-14H2,1-4H3/p+1/t20-,21+/m1/s1
Topological polar surface area: 85.6
XLogP: 3.1
The molecule is an oxonium betaine that is the conjugate base of cyanidin 3,7-di-O-beta-D-glucoside, arising from regioselective deprotonation of the 5-hydroxy group. Major structure at pH 7.3 It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3,7-di-O-beta-D-glucoside.
IUPAC name: 2-(3,4-dihydroxyphenyl)-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-5-one
SMILES: O=c1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2oc(-c3ccc(O)c(O)c3)c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1-2
SELFIES: [O][=C][C][=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][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][=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][#Branch2][Ring2][Ring1][#Branch2]
InChI: InChI=1S/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)39-10-4-13(31)11-6-16(41-27-24(38)22(36)20(34)18(8-29)43-27)25(40-15(11)5-10)9-1-2-12(30)14(32)3-9/h1-6,17-24,26-30,32-38H,7-8H2/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1
Topological polar surface area: 266.0
XLogP: -2.5
The molecule is a hydrate that is the hexahydrate form of ferrous ammonium sulfate. Acts as an iron ion donor for building Fe-S clusters in vitro. It is a hydrate and an iron molecular entity. It contains a ferrous ammonium sulfate (anhydrous).
IUPAC name: diazanium;iron(2+);disulfate;hexahydrate
SMILES: N.N.O.O.O.O.O.O.O=S(=O)(O)O.O=S(=O)([O-])[O-].[Fe+2]
SELFIES: [N].[N].[O].[O].[O].[O].[O].[O].[O][=S][=Branch1][C][=O][Branch1][C][O][O].[O][=S][=Branch1][C][=O][Branch1][C][O-1][O-1].[Fe+2]
InChI: InChI=1S/Fe.2H3N.2H2O4S.6H2O/c;;;2*1-5(2,3)4;;;;;;/h;2*1H3;2*(H2,1,2,3,4);6*1H2/q+2;;;;;;;;;;/p-2
Topological polar surface area: 185.0
The molecule is a secondary alcohol that is propan-2-ol substituted by a bromo group at position 1. It has a role as a human metabolite. It is an organobromine compound and a secondary alcohol.
IUPAC name: 1-bromopropan-2-ol
SMILES: CC(O)CBr
SELFIES: [C][C][Branch1][C][O][C][Br]
InChI: InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3
Topological polar surface area: 20.2
XLogP: 0.7
The molecule is a cyclosporin A derivative that is cyclosporin A in which the residue-9 N-methylleucine moiety has undergone oxidation so as to introduce a hydroxy group at the carbon bearing the two methyl groups, while the residue-4 N-methylleucine moiety has undergone N-demethylation. It has a role as a drug metabolite. It is a cyclosporin A derivative and a tertiary alcohol. It derives from a cyclosporin A metabolite M1 and a cyclosporin A metabolite M21.
IUPAC name: (3S,6S,9S,12R,15S,18S,21S,24S,30S,33S)-30-ethyl-33-[(E,1R,2R)-1-hydroxy-2-methylhex-4-enyl]-9-(2-hydroxy-2-methylpropyl)-1,4,7,10,12,15,19,28-octamethyl-6,18,24-tris(2-methylpropyl)-3,21-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31-undecazacyclotritriacontane-2,5,8,11,14,17,20,23,26,29,32-undecone
SMILES: C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(O)=N[C@@H](CC)C(=O)N(C)CC(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@H](C)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
SELFIES: [C][/C][=C][/C][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][C][Branch1][C][O][=N][C@@H1][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@H1][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch2][C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Ring2][=Branch1][N][C]
InChI: InChI=1S/C61H109N11O13/c1-24-26-27-38(13)50(74)49-54(78)65-41(25-2)56(80)67(18)32-46(73)64-42(28-33(3)4)52(76)66-47(36(9)10)59(83)68(19)43(29-34(5)6)53(77)62-39(14)51(75)63-40(15)55(79)70(21)45(31-61(16,17)85)58(82)69(20)44(30-35(7)8)57(81)71(22)48(37(11)12)60(84)72(49)23/h24,26,33-45,47-50,74,85H,25,27-32H2,1-23H3,(H,62,77)(H,63,75)(H,64,73)(H,65,78)(H,66,76)/b26-24+/t38-,39+,40-,41+,42+,43+,44+,45+,47+,48+,49+,50-/m1/s1
Topological polar surface area: 308.0
XLogP: 6.0
The molecule is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Gln. It is a tautomer of a Gly-Gln.
IUPAC name: (2S)-5-amino-2-[(2-azaniumylacetyl)amino]-5-oxopentanoate
SMILES: N=C(O)CC[C@H](N=C(O)CN)C(=O)O
SELFIES: [N][=C][Branch1][C][O][C][C][C@H1][Branch1][Branch2][N][=C][Branch1][C][O][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C7H13N3O4/c8-3-6(12)10-4(7(13)14)1-2-5(9)11/h4H,1-3,8H2,(H2,9,11)(H,10,12)(H,13,14)/t4-/m0/s1
Topological polar surface area: 140.0
XLogP: -3.9
The molecule is a member of the class of pyrazolopyrimidines that is the amide obtained from formal condensation of the carboxy group of 5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid with the endocyclic amino group of 3-methyl-5-(trifluoromethyl)-4,5-dihydropyrazol-5-ol. It is an organofluorine compound, an aromatic amide, a tertiary alcohol, a pyrazolopyrimidine and a member of pyrazoles.
IUPAC name: [5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]-[5-phenyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]methanone
SMILES: CC1=NN(C(=O)c2cc3nc(-c4ccccc4)cc(C(F)(F)F)n3n2)C(O)(C(F)(F)F)C1
SELFIES: [C][C][=N][N][Branch2][Ring2][#Branch1][C][=Branch1][C][=O][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][S][N][=Ring2][Ring1][Ring1][C][Branch1][C][O][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][#C]
InChI: InChI=1S/C19H13F6N5O2/c1-10-9-17(32,19(23,24)25)30(27-10)16(31)13-8-15-26-12(11-5-3-2-4-6-11)7-14(18(20,21)22)29(15)28-13/h2-8,32H,9H2,1H3
Topological polar surface area: 83.1
XLogP: 3.5
The molecule is a carbobicyclic compound that is bicyclo[3.1.1]hept-2-ene which is substituted by a hydroxymethyl group at position 2, a 2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl group at position 4, and two methyl groups at position 6 (the 1S,4S,5S stereoisomer). A highly selective and effective cannabinoid type-2 agonist and the enantiomer of HU-433. It has a role as a CB2 receptor agonist, an anti-inflammatory agent, a bone density conservation agent, an apoptosis inhibitor and an antihypertensive agent. It is a bridged compound, a carbobicyclic compound, an aromatic ether, a synthetic cannabinoid and a primary allylic alcohol.
IUPAC name: [(1S,4S,5S)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
SMILES: CCCCCCC(C)(C)c1cc(OC)c([C@H]2C=C(CO)[C@H]3C[C@@H]2C3(C)C)c(OC)c1
SELFIES: [C][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][Ring2][C@H1][C][=C][Branch1][Ring1][C][O][C@H1][C][C@@H1][Ring1][Branch2][C][Ring1][Ring2][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21+,22-/m0/s1
Topological polar surface area: 38.7
XLogP: 7.4
The molecule is a nine-carbon straight-chain 2-oxo monocarboxylic acid. It derives from a nonanoic acid. It is a conjugate acid of a 2-oxononanoate.
IUPAC name: 2-oxononanoic acid
SMILES: CCCCCCCC(=O)C(=O)O
SELFIES: [C][C][C][C][C][C][C][C][=Branch1][C][=O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H16O3/c1-2-3-4-5-6-7-8(10)9(11)12/h2-7H2,1H3,(H,11,12)
Topological polar surface area: 54.4
XLogP: 2.7
The molecule is an oxysterol that is the 22S-hydroxy derivative of cholesterol. It is a 22-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
IUPAC name: (3S,8S,9S,10R,13S,14S,17R)-17-[(2S,3S)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILES: CC(C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
SELFIES: [C][C][Branch1][C][C][C][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][C@H1][C][C][C@H1][C@@H1][C][C][=C][C][C@@H1][Branch1][C][O][C][C][C@][Ring1][#Branch1][Branch1][C][C][C@H1][Ring1][N][C][C][C@][Ring2][Ring1][Ring1][Ring1][S][C]
InChI: InChI=1S/C27H46O2/c1-17(2)6-11-25(29)18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h7,17-18,20-25,28-29H,6,8-16H2,1-5H3/t18-,20-,21-,22+,23-,24-,25-,26-,27+/m0/s1
Topological polar surface area: 40.5
XLogP: 7.0
The molecule is the simplest of the sulfamic acids consisting of a single sulfur atom covalently bound by single bonds to two amino groups and by double bonds to two oxygen atoms.
IUPAC name: sulfamide
SMILES: NS(N)(=O)=O
SELFIES: [N][S][Branch1][C][N][=Branch1][C][=O][=O]
InChI: InChI=1S/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)
Topological polar surface area: 94.6
XLogP: -1.7
The molecule is the all-cis-isomer of a C22 polyunsaturated fatty acid having four double bonds in the 7-, 10-, 13- and 16-positions. One of the most abundant fatty acids in the early human brain. It has a role as a human metabolite and an algal metabolite. It is a docosatetraenoic acid and an omega-6 fatty acid. It is a conjugate acid of an all-cis-docosa-7,10,13,16-tetraenoate.
IUPAC name: (7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoic acid
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-21H2,1H3,(H,23,24)/b7-6-,10-9-,13-12-,16-15-
Topological polar surface area: 37.3
XLogP: 7.4
The molecule is a monohydroxybenzoic acid that is benzoic acid with a hydroxy group at the ortho position. It is obtained from the bark of the white willow and wintergreen leaves. It has a role as an antiinfective agent, an antifungal agent, a keratolytic drug, an EC 1.11.1.11 (L-ascorbate peroxidase) inhibitor, a plant metabolite, an algal metabolite and a plant hormone. It is a conjugate acid of a salicylate.
IUPAC name: 2-hydroxybenzoic acid
SMILES: O=C(O)c1ccccc1O
SELFIES: [O][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O]
InChI: InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
Topological polar surface area: 57.5
XLogP: 2.3
The molecule is an L-alpha-amino acid anion that is the conjugate base of O(4')-sulfo-L-tyrosine; major species ar pH 7.3. It has a role as a human metabolite. It is a conjugate base of an O(4')-sulfo-L-tyrosine.
IUPAC name: (2S)-2-azaniumyl-3-(4-sulfonatooxyphenyl)propanoate
SMILES: N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)[O-]
SELFIES: [N][C@@H1][Branch2][Ring1][Branch1][C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Ring1][O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C9H11NO6S/c10-8(9(11)12)5-6-1-3-7(4-2-6)16-17(13,14)15/h1-4,8H,5,10H2,(H,11,12)(H,13,14,15)/p-1/t8-/m0/s1
Topological polar surface area: 143.0
XLogP: -1.8
The molecule is an imidazolyl carboxylic acid anion that is the conjugate base of dihydrourocanic acid, obtained by deprotonation of the carboxy group. It derives from a propionate. It is a conjugate base of a dihydrourocanic acid.
IUPAC name: 3-(1H-imidazol-5-yl)propanoate
SMILES: O=C([O-])CCc1cnc[nH]1
SELFIES: [O][=C][Branch1][C][O-1][C][C][C][=C][N][=C][NH1][Ring1][Branch1]
InChI: InChI=1S/C6H8N2O2/c9-6(10)2-1-5-3-7-4-8-5/h3-4H,1-2H2,(H,7,8)(H,9,10)/p-1
Topological polar surface area: 68.8
XLogP: 0.4
The molecule is a (5Z,8Z,14Z)-11,12-dihydroxyicosatrienoic acid in which the two stereocentres at positions 11 and 12 both have S-configuration. It derives from an arachidonic acid. It is a conjugate acid of a (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosatrienoate. It is an enantiomer of a (5Z,8Z,11R,12R,14Z)-11,12-dihydroxyicosatrienoic acid.
IUPAC name: (5Z,8Z,11S,12S,14Z)-11,12-dihydroxyicosa-5,8,14-trienoic acid
SMILES: CCCCC/C=C\C[C@H](O)[C@@H](O)C/C=C\C/C=C\CCCC(=O)O
SELFIES: [C][C][C][C][C][/C][=C][\C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][/C][=C][\C][/C][=C][\C][C][C][C][=Branch1][C][=O][O]
InChI: InChI=1S/C20H34O4/c1-2-3-4-5-9-12-15-18(21)19(22)16-13-10-7-6-8-11-14-17-20(23)24/h6,8-10,12-13,18-19,21-22H,2-5,7,11,14-17H2,1H3,(H,23,24)/b8-6-,12-9-,13-10-/t18-,19-/m0/s1
Topological polar surface area: 77.8
XLogP: 4.4
The molecule is a member of the class of pyrans that is 3,6-dihydro-2H-pyran which is substituted at positions 2 and 4 by a 2-methylprop-1-en-1-yl group and a methyl group, respectively. It has a role as a plant metabolite, a flavouring agent and an animal metabolite. It is a member of pyrans, an olefinic compound and a monoterpenoid. It derives from a nerol.
IUPAC name: 4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran
SMILES: CC(C)=CC1CC(C)=CCO1
SELFIES: [C][C][Branch1][C][C][=C][C][C][C][Branch1][C][C][=C][C][O][Ring1][#Branch1]
InChI: InChI=1S/C10H16O/c1-8(2)6-10-7-9(3)4-5-11-10/h4,6,10H,5,7H2,1-3H3
Topological polar surface area: 9.2
XLogP: 2.2
The molecule is an artemisinin derivative in which the lactone of (+)-artemisinin has been converted into the corresponding lactol 2-aminoethyl ether [beta (S) configuration at the new stereocentre]. It is an artemisinin derivative and a primary amino compound.
IUPAC name: 2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
SMILES: C[C@H]1[C@@H](OCCN)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
SELFIES: [C][C@H1][C@@H1][Branch1][Branch1][O][C][C][N][O][C@@H1][O][C@@][Branch1][C][C][C][C][C@H1][C@H1][Branch1][C][C][C][C][C@@H1][Ring2][Ring1][Ring1][C@@][Ring1][=N][Ring1][#Branch1][O][O][Ring1][=N]
InChI: InChI=1S/C17H29NO5/c1-10-4-5-13-11(2)14(19-9-8-18)20-15-17(13)12(10)6-7-16(3,21-15)22-23-17/h10-15H,4-9,18H2,1-3H3/t10-,11-,12+,13+,14+,15-,16-,17-/m1/s1
Topological polar surface area: 72.2
XLogP: 2.1
The molecule is an aryl sulfate that is 4-vinylcatechol in which the two phenolic hydrogens are replaced by methyl and sulfo groups. It is an aryl sulfate, a monomethoxybenzene and a member of styrenes. It derives from a catechol. It is a conjugate acid of a 4-vinylguaiacol sulfate(1-).
IUPAC name: (4-ethenyl-2-methoxyphenyl) hydrogen sulfate
SMILES: C=Cc1ccc(OS(=O)(=O)O)c(OC)c1
SELFIES: [C][=C][C][=C][C][=C][Branch1][#Branch2][O][S][=Branch1][C][=O][=Branch1][C][=O][O][C][Branch1][Ring1][O][C][=C][Ring1][=N]
InChI: InChI=1S/C9H10O5S/c1-3-7-4-5-8(9(6-7)13-2)14-15(10,11)12/h3-6H,1H2,2H3,(H,10,11,12)
Topological polar surface area: 81.2
XLogP: 1.7
The molecule is 2-Methyl-3-oxopropanoate with S configuration at the chiral centre. It is a conjugate base of a (S)-methylmalonaldehydic acid. It is an enantiomer of a (R)-methylmalonate semialdehyde.
IUPAC name: (2S)-2-methyl-3-oxopropanoate
SMILES: C[C@@H](C=O)C(=O)[O-]
SELFIES: [C][C@@H1][Branch1][Ring1][C][=O][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)/p-1/t3-/m0/s1
Topological polar surface area: 57.2
XLogP: 0.6
The molecule is a beta-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 6-bromo-2-naphthyl group. It has a role as a chromogenic compound. It is an organobromine compound, a member of naphthalenes and a beta-D-glucoside. It derives from a 6-bromo-2-naphthol.
IUPAC name: (2S,3R,4S,5S,6R)-2-(6-bromonaphthalen-2-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13-,14+,15-,16-/m1/s1
Topological polar surface area: 99.4
XLogP: 1.5
The molecule is a 3-hydroxy fatty acyl-CoA. It has a role as a mouse metabolite. It derives from a propionyl-CoA and a 3-hydroxypropionic acid. It is a conjugate acid of a 3-hydroxypropanoyl-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] 3-hydroxypropanethioate
SMILES: CC(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)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCO
SELFIES: [C][C][Branch1][C][C][Branch2][Branch1][=Branch2][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][C@@H1][Branch1][C][O][C][Branch1][C][O][=N][C][C][C][Branch1][C][O][=N][C][C][S][C][=Branch1][C][=O][C][C][O]
InChI: InChI=1S/C24H40N7O18P3S/c1-24(2,19(36)22(37)27-5-3-14(33)26-6-8-53-15(34)4-7-32)10-46-52(43,44)49-51(41,42)45-9-13-18(48-50(38,39)40)17(35)23(47-13)31-12-30-16-20(25)28-11-29-21(16)31/h11-13,17-19,23,32,35-36H,3-10H2,1-2H3,(H,26,33)(H,27,37)(H,41,42)(H,43,44)(H2,25,28,29)(H2,38,39,40)/t13-,17-,18-,19+,23-/m1/s1
Topological polar surface area: 409.0
XLogP: -6.4
The molecule is a ring assembly that is a dimer obtained by coupling between 1,5,8-trihydroxy-3-methoxy-9H-xanthen-9-one and C-glycosylated 5,7,3',4'-tetrahydroxyflavone. Isolated from Swertia franchetiana, it exhibits anti-HIV activity. It has a role as a metabolite, a HIV-1 reverse transcriptase inhibitor and an EC 6.5.1.1 [DNA ligase (ATP)] inhibitor. It is a member of xanthones, a tetrahydroxyflavone, a C-glycosyl compound and a biaryl.
IUPAC name: 2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-8-yl]-1,4,8-trihydroxy-6-methoxyxanthen-9-one
SMILES: COc1cc(O)c2c(=O)c3c(O)c(-c4c(O)c([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c(O)c5c(=O)cc(-c6ccc(O)c(O)c6)oc45)cc(O)c3oc2c1
SELFIES: [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][Branch2][Branch1][#C][C][=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][C][=Branch1][C][=O][C][=C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][Ring2][Ring1][S][=Ring1][#C][=C][C][Branch1][C][O][=C][Ring2][Ring2][Branch2][O][C][Ring2][Ring2][=N][=C][Ring2][Branch1][C]
InChI: InChI=1S/C35H28O17/c1-49-11-5-15(39)22-19(6-11)51-33-17(41)7-12(26(42)24(33)29(22)45)21-28(44)25(35-32(48)31(47)27(43)20(9-36)52-35)30(46)23-16(40)8-18(50-34(21)23)10-2-3-13(37)14(38)4-10/h2-8,20,27,31-32,35-39,41-44,46-48H,9H2,1H3/t20-,27-,31+,32-,35+/m1/s1
Topological polar surface area: 294.0
XLogP: 2.0
The molecule is a a monocarboxylic acid amide obtained by the formal condensation of the amino group of 3-[(1S)-1-amino-3-methylbutyl]-8-hydroxy-3,4-dihydro-1H-isochromen-1-one with the carboxy group of 4-amino-2,3-dihydroxy-6-methylheptanoic acid (the 2S,3S,4S stereoisomer). It is isolated from the culture broth of Bacillus sp.PhM-PHD-090 and exhibits potent antitumour activity. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is a member of isocoumarins, a secondary alcohol, a member of phenols, a primary amino compound and a monocarboxylic acid amide.
IUPAC name: (2S,3S,4S)-4-amino-2,3-dihydroxy-N-[(1S)-1-[(3S)-8-hydroxy-1-oxo-3,4-dihydroisochromen-3-yl]-3-methylbutyl]-6-methylheptanamide
SMILES: CC(C)C[C@H](N=C(O)[C@@H](O)[C@@H](O)[C@@H](N)CC(C)C)[C@@H]1Cc2cccc(O)c2C(=O)O1
SELFIES: [C][C][Branch1][C][C][C][C@H1][Branch2][Ring1][Branch2][N][=C][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Branch1][C][N][C][C][Branch1][C][C][C][C@@H1][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring1][N]
InChI: InChI=1S/C22H34N2O6/c1-11(2)8-14(23)19(26)20(27)21(28)24-15(9-12(3)4)17-10-13-6-5-7-16(25)18(13)22(29)30-17/h5-7,11-12,14-15,17,19-20,25-27H,8-10,23H2,1-4H3,(H,24,28)/t14-,15-,17-,19-,20-/m0/s1
Topological polar surface area: 142.0
XLogP: 2.7