introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is a glycosylglucose consisting of an alpha-L-fucopyranose residue and an alpha-D-glucopyranose residue joined in sequence by a (1->2) glycosidic bond. It derives from an alpha-D-glucose and an alpha-L-fucose.
IUPAC name: (2S,3S,4R,5S,6S)-2-methyl-6-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[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][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Branch1][Ring1][C][O][O][C@@H1][Ring1][#Branch2][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][Ring2][O]
InChI: InChI=1S/C12H22O10/c1-3-5(14)7(16)9(18)12(20-3)22-10-8(17)6(15)4(2-13)21-11(10)19/h3-19H,2H2,1H3/t3-,4+,5+,6+,7+,8-,9-,10+,11-,12-/m0/s1
Topological polar surface area: 169.0
XLogP: -3.7
The molecule is an organic heterotetracyclic compound that is naphtho[2,3-f]quinoline-7,12-dione carrying two additional hydroxy groups at positions 5 and 6. Used as an acid-base indicator. Between pH 0.0 and pH 1.6 it changes from pink to yellow, and between pH 6.0 and pH 7.6 it changes from yellow to green. It has a role as an acid-base indicator. It is an organic heterotetracyclic compound, a member of phenols and a member of p-quinones.
IUPAC name: 7,12-dihydroxynaphtho[2,3-f]quinoline-5,6-dione
SMILES: O=C1C(=O)c2c(c(O)c3ccccc3c2O)-c2cccnc21
SELFIES: [O][=C][C][=Branch1][C][=O][C][=C][Branch1][P][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1]
InChI: InChI=1S/C17H9NO4/c19-14-8-4-1-2-5-9(8)15(20)12-11(14)10-6-3-7-18-13(10)17(22)16(12)21/h1-7,19-20H
Topological polar surface area: 87.5
XLogP: 3.0
The molecule is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which the phosphatidyl acyl groups at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. It derives from an octadecanoic acid and an arachidonic acid. It is a conjugate acid of a 1-stearoyl-2-arachidonoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).
IUPAC name: [(2R)-1-[hydroxy-[(1R,2R,3R,4R,5S,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxy-3-octadecanoyloxypropan-2-yl] (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)O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)O[C@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O
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@H1][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][C@H1][Branch1][C][O][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=C][O]
InChI: InChI=1S/C47H84O16P2/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(49)61-39(37-59-40(48)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2)38-60-65(57,58)63-47-44(52)42(50)43(51)46(45(47)53)62-64(54,55)56/h11,13,17,19,22,24,28,30,39,42-47,50-53H,3-10,12,14-16,18,20-21,23,25-27,29,31-38H2,1-2H3,(H,57,58)(H2,54,55,56)/b13-11-,19-17-,24-22-,30-28-/t39-,42-,43-,44-,45-,46+,47-/m1/s1
Topological polar surface area: 256.0
XLogP: 9.4
The molecule is an indole that is 1H-indole substituted at positions 2, 3 and 7 by cyano, iodo and 3-(tert-butylamino)-2-hydroxypropoxy groups respectively. It has a role as a beta-adrenergic antagonist and a serotonergic antagonist. It is a member of indoles, a nitrile, an organoiodine compound, an aromatic ether, a secondary alcohol and a secondary amino compound.
IUPAC name: 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-iodo-1H-indole-2-carbonitrile
SMILES: CC(C)(C)NCC(O)COc1cccc2[nH]c(C#N)c(I)c12
SELFIES: [C][C][Branch1][C][C][Branch1][C][C][N][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][NH1][C][Branch1][Ring1][C][#N][=C][Branch1][C][I][C][Ring1][N][=Ring1][Branch2]
InChI: InChI=1S/C16H20IN3O2/c1-16(2,3)19-8-10(21)9-22-13-6-4-5-11-14(13)15(17)12(7-18)20-11/h4-6,10,19-21H,8-9H2,1-3H3
Topological polar surface area: 81.1
XLogP: 2.7
The molecule is the (S)-enantiomer of sarin; the more potent enantiomer of racemic sarin, a nerve agent that is employed as a chemical warfare agent. It has a role as a neurotoxin and an EC 3.1.1.7 (acetylcholinesterase) inhibitor. It is an enantiomer of a (R)-sarin.
IUPAC name: 2-[fluoro(methyl)phosphoryl]oxypropane
SMILES: CC(C)O[P@](C)(=O)F
SELFIES: [C][C][Branch1][C][C][O][P@][Branch1][C][C][=Branch1][C][=O][F]
InChI: InChI=1S/C4H10FO2P/c1-4(2)7-8(3,5)6/h4H,1-3H3/t8-/m0/s1
Topological polar surface area: 26.3
XLogP: 0.8
The molecule is a cyclodepsipeptide isolated from Jaspis splendens. A derivative of jaspamide, it has been shown to exhibit cytotoxic and microfilament disruption activity. It has a role as a metabolite, an actin polymerisation inhibitor and an antineoplastic agent. It is a cyclodepsipeptide, a macrocycle and an ether.
IUPAC name: (4R,10S,13S,15E,17R,19S)-4-(4-hydroxyphenyl)-7-[(4-methoxy-2-oxo-1H-3,1-benzoxazin-4-yl)methyl]-8,10,13,15,17,19-hexamethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
SMILES: COC1(CC2C(O)=N[C@@H](c3ccc(O)cc3)CC(=O)O[C@@H](C)C[C@@H](C)/C=C(\C)C[C@H](C)C(O)=N[C@@H](C)C(=O)N2C)OC(O)=Nc2ccccc21
SELFIES: [C][O][C][Branch2][Branch1][P][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][O][C@@H1][Branch1][C][C][C][C@@H1][Branch1][C][C][/C][=C][Branch1][C][\C][C][C@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][Ring2][Ring2][Ring1][C][O][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring2][S]
InChI: InChI=1S/C37H48N4O9/c1-21-16-22(2)18-24(4)49-32(43)19-30(26-12-14-27(42)15-13-26)39-34(45)31(41(6)35(46)25(5)38-33(44)23(3)17-21)20-37(48-7)28-10-8-9-11-29(28)40-36(47)50-37/h8-16,22-25,30-31,42H,17-20H2,1-7H3,(H,38,44)(H,39,45)(H,40,47)/b21-16+/t22-,23-,24-,25-,30+,31?,37?/m0/s1
Topological polar surface area: 173.0
XLogP: 3.6
The molecule is a glycophytoceramide having a 4-O-(4-tert-butylbenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
IUPAC name: N-[(2S,3S,4R)-1-[(2S,3R,4R,5R,6R)-5-[(4-tert-butylphenyl)methoxy]-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroxyoctadecan-2-yl]hexacosanamide
SMILES: CCCCCCCCCCCCCCCCCCCCCCCCCC(O)=N[C@@H](CO[C@H]1O[C@H](CO)[C@H](OCc2ccc(C(C)(C)C)cc2)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
SELFIES: [C][C][C][C][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][=N][C@@H1][Branch2][Ring2][O][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][Ring1][Branch1][O][C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch1][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][C][C][C][C][C][C][C][C][C][C][C][C][C]
InChI: InChI=1S/C61H113NO9/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-55(65)62-52(56(66)53(64)41-39-37-35-33-31-19-17-15-13-11-9-7-2)49-70-60-58(68)57(67)59(54(47-63)71-60)69-48-50-43-45-51(46-44-50)61(3,4)5/h43-46,52-54,56-60,63-64,66-68H,6-42,47-49H2,1-5H3,(H,62,65)/t52-,53+,54+,56-,57+,58+,59-,60-/m0/s1
Topological polar surface area: 158.0
XLogP: 19.2
The molecule is a glycopyrronium bromide that has (2R,3S)-configuration. The racemate, ritropirronium bromide, is used for treatment of chronic obstructive pulmonary disease. It is an enantiomer of a (2S,3R)-glycopyrronium bromide.
IUPAC name: [(3S)-1,1-dimethylpyrrolidin-1-ium-3-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;bromide
SMILES: C[N+]1(C)CC[C@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1.[Br-]
SELFIES: [C][N+1][Branch1][C][C][C][C][C@H1][Branch2][Ring1][O][O][C][=Branch1][C][=O][C@][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][=Branch1].[Br-1]
InChI: InChI=1S/C19H28NO3.BrH/c1-20(2)13-12-17(14-20)23-18(21)19(22,16-10-6-7-11-16)15-8-4-3-5-9-15;/h3-5,8-9,16-17,22H,6-7,10-14H2,1-2H3;1H/q+1;/p-1/t17-,19-;/m0./s1
Topological polar surface area: 46.5
The molecule is a nitrile that is acetonitrile where one of the methyl hydrogens is substituted by a 1H-indol-3-yl group. It has a role as an auxin, a plant hormone, a plant metabolite and a human xenobiotic metabolite. It is a nitrile and a member of indoles. It derives from an acetonitrile.
IUPAC name: 2-(1H-indol-3-yl)acetonitrile
SMILES: N#CCc1c[nH]c2ccccc12
SELFIES: [N][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1]
InChI: InChI=1S/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
Topological polar surface area: 39.6
XLogP: 1.6
The molecule is a deuterated compound that is alanine in which each of the four hydrogens attached to carbon atoms have been replaced by deuterium. It is an alanine and a deuterated compound.
IUPAC name: 2-amino-2,3,3,3-tetradeuteriopropanoic acid
SMILES: [2H]C([2H])([2H])C([2H])(N)C(=O)O
SELFIES: [2H][C][Branch1][C][2H][Branch1][C][2H][C][Branch1][C][2H][Branch1][C][N][C][=Branch1][C][=O][O]
InChI: InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/i1D3,2D
Topological polar surface area: 63.3
XLogP: -3.0
The molecule is a branched hexasaccharide consisting of a beta-D-glucose residue, two beta-D-mannose residues, an alpha-L-rhamnose residue and a beta-D-glucose residue (at the reducing end), all joined by sequential (1->3) linkages, to the mannose residue nearest to the non-reducing end is also connected an alpha-D-mannose residue via a (1->2) linkage.
IUPAC name: (2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5S,6S)-4-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-6-(hydroxymethyl)oxane-2,3,5-triol
SMILES: C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@H]2O)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H]1O
SELFIES: [C][C@@H1][O][C@@H1][Branch2][Ring1][Branch1][O][C@@H1][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][O][C@H1][Branch1][Ring1][C][O][C@H1][Ring1][#Branch2][O][C@H1][Branch1][C][O][C@H1][Branch2][#Branch1][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][=N][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][Branch1][O][C@H1][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][O][O][C@H1][Ring2][Branch1][S][O]
InChI: InChI=1S/C36H62O30/c1-7-13(42)26(24(53)34(56-7)63-27-16(45)10(4-39)57-31(55)23(27)52)62-35-25(54)28(17(46)11(5-40)60-35)64-36-30(66-33-22(51)20(49)15(44)9(3-38)59-33)29(18(47)12(6-41)61-36)65-32-21(50)19(48)14(43)8(2-37)58-32/h7-55H,2-6H2,1H3/t7-,8+,9+,10+,11+,12+,13-,14+,15+,16+,17+,18+,19-,20-,21+,22-,23+,24+,25-,26+,27-,28-,29-,30-,31+,32-,33+,34-,35-,36-/m0/s1
Topological polar surface area: 486.0
XLogP: -10.1
The molecule is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-tyrosine; major species at pH 7.3. It is a conjugate base of a L-tyrosinium. It is a conjugate acid of a L-tyrosinate(1-). It is a tautomer of a L-tyrosine.
IUPAC name: (2S)-2-azaniumyl-3-(4-hydroxyphenyl)propanoate
SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)O
SELFIES: [N][C@@H1][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O]
InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
Topological polar surface area: 88.0
XLogP: -1.6
The molecule is a diterpene alkaloid with formula C35H49NO11 that is isolated from several Aconitum species. It has a role as a plant metabolite, a phytotoxin, an antifeedant, a human urinary metabolite and a xenobiotic. It is an acetate ester, an aromatic ether, a benzoate ester, a bridged compound, a diterpene alkaloid, an organic heteropolycyclic compound, a polyether, a tertiary amino compound, a secondary alcohol and a tertiary alcohol. It derives from a hydride of an aconitane.
IUPAC name: [(1S,2R,3R,4R,5S,6S,8R,9R,13R,14R,16S,17S,18R)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
SMILES: CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@]34C1[C@H]([C@H](OC)[C@H]23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1
SELFIES: [C][C][N][C][C@][Branch1][Ring2][C][O][C][C@H1][Branch1][C][O][C][C@H1][Branch1][Ring1][O][C][C@][C][Ring1][=C][C@H1][Branch1][O][C@H1][Branch1][Ring1][O][C][C@H1][Ring1][P][Ring1][#Branch1][C@@][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C@H1][Branch1][Ring1][O][C][C@@][Branch1][C][O][C][C@@H1][Ring2][Ring1][Ring2][C@@H1][Ring1][=C][C@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2]
InChI: InChI=1S/C35H49NO11/c1-8-36-16-32(17-41-3)22(38)13-23(43-5)35-21-14-33(40)24(44-6)15-34(47-18(2)37,26(29(35)36)27(45-7)28(32)35)25(21)30(33)46-31(39)19-9-11-20(42-4)12-10-19/h9-12,21-30,38,40H,8,13-17H2,1-7H3/t21-,22-,23+,24+,25-,26+,27+,28-,29?,30-,32+,33+,34-,35+/m1/s1
Topological polar surface area: 142.0
XLogP: 1.2
The molecule is an acylcholine obtained by formal condensation of the carboxy group of arachidonic acid with the hydroxy group of choline. It has a role as a cholinergic agonist. It derives from an arachidonic acid.
IUPAC name: 2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxyethyl-trimethylazanium
SMILES: CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC[N+](C)(C)C
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][N+1][Branch1][C][C][Branch1][C][C][C]
InChI: InChI=1S/C25H44NO2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(27)28-24-23-26(2,3)4/h9-10,12-13,15-16,18-19H,5-8,11,14,17,20-24H2,1-4H3/q+1/b10-9-,13-12-,16-15-,19-18-
Topological polar surface area: 26.3
XLogP: 6.7
The molecule is a monocarboxylic acid anion that is the conjugate base of 3-(trimethylsilyl)propionic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 3-(trimethylsilyl)propionic acid.
IUPAC name: 3-trimethylsilylpropanoate
SMILES: C[Si](C)(C)CCC(=O)[O-]
SELFIES: [C][Si][Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C6H14O2Si/c1-9(2,3)5-4-6(7)8/h4-5H2,1-3H3,(H,7,8)/p-1
Topological polar surface area: 40.1
The molecule is a very long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxytetracosanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a 3-hydroxy fatty acyl-CoA and a very long-chain fatty acyl-CoA. It derives from a 3-hydroxytetracosanoic acid. It is a conjugate acid of a 3-hydroxytetracosanoyl-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-hydroxytetracosanethioate
SMILES: CCCCCCCCCCCCCCCCCCCCCC(O)CC(=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][C][C][C][C][Branch1][C][O][C][C][=Branch1][C][=O][S][C][C][N][=C][Branch1][C][O][C][C][N][=C][Branch1][C][O][C@H1][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C45H82N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-33(53)28-36(55)74-27-26-47-35(54)24-25-48-43(58)40(57)45(2,3)30-67-73(64,65)70-72(62,63)66-29-34-39(69-71(59,60)61)38(56)44(68-34)52-32-51-37-41(46)49-31-50-42(37)52/h31-34,38-40,44,53,56-57H,4-30H2,1-3H3,(H,47,54)(H,48,58)(H,62,63)(H,64,65)(H2,46,49,50)(H2,59,60,61)/t33?,34-,38-,39-,40+,44-/m1/s1
Topological polar surface area: 409.0
XLogP: 4.7
The molecule is dianion of S-methyl 3-phospho-1-thio-D-glycerate arising from deprotonation of both OH groups of the phosphate. It is an organophosphate oxoanion and a thioester. It is a conjugate base of a S-methyl 3-phospho-1-thio-D-glycerate.
IUPAC name: [(2R)-2-hydroxy-3-methylsulfanyl-3-oxopropyl] phosphate
SMILES: CSC(=O)[C@H](O)COP(=O)([O-])[O-]
SELFIES: [C][S][C][=Branch1][C][=O][C@H1][Branch1][C][O][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O-1]
InChI: InChI=1S/C4H9O6PS/c1-12-4(6)3(5)2-10-11(7,8)9/h3,5H,2H2,1H3,(H2,7,8,9)/p-2/t3-/m1/s1
Topological polar surface area: 135.0
XLogP: -1.9
The molecule is an azaphilone that is 9a,9b-dihydro-1H-furo[2,3-h]isochromene-6,8(6aH,9H)-dione substituted by a hydroxy group at position 1, methyl groups at positions 3 and 6a and a 2-methylbutanoyl group at position 9. It has been isolated from the culture of the mangrove endophytic fungus Penicillium chermesinum. It has a role as a Penicillium metabolite. It is a gamma-lactone, an azaphilone, an enone, an organic heterotricyclic compound and a secondary alcohol.
IUPAC name: (1S,6aR,9S,9aR,9bS)-1-hydroxy-3,6a-dimethyl-9-[(2S)-2-methylbutanoyl]-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione
SMILES: CC[C@H](C)C(=O)[C@H]1C(=O)O[C@@]2(C)C(=O)C=C3C=C(C)O[C@H](O)[C@H]3[C@H]12
SELFIES: [C][C][C@H1][Branch1][C][C][C][=Branch1][C][=O][C@H1][C][=Branch1][C][=O][O][C@@][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][C@H1][Branch1][C][O][C@H1][Ring1][Branch2][C@H1][Ring2][Ring1][C][Ring1][=C]
InChI: InChI=1S/C18H22O6/c1-5-8(2)15(20)13-14-12-10(6-9(3)23-16(12)21)7-11(19)18(14,4)24-17(13)22/h6-8,12-14,16,21H,5H2,1-4H3/t8-,12+,13-,14+,16-,18-/m0/s1
Topological polar surface area: 89.9
XLogP: 1.5
The molecule is a dihydroxyphenylacetic acid having the two hydroxy substituents located at the 3- and 4-positions. It is a metabolite of dopamine. It has a role as a human metabolite. It is a dihydroxyphenylacetic acid and a member of catechols. It derives from a phenylacetic acid. It is a conjugate acid of a (3,4-dihydroxyphenyl)acetate.
IUPAC name: 2-(3,4-dihydroxyphenyl)acetic acid
SMILES: O=C(O)Cc1ccc(O)c(O)c1
SELFIES: [O][=C][Branch1][C][O][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2]
InChI: InChI=1S/C8H8O4/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3,9-10H,4H2,(H,11,12)
Topological polar surface area: 77.8
XLogP: 0.5
The molecule is a member of the class of oxindoles that is 5-acetyl-3-methylidene-1,3-dihydro-2H-indol-2-one in which one of the hydrogens of the methylidene group is substituted by a 2,2-dimethylhydrazinyl group and the other hydrogen is substituted by an ethyl group. It is a DYRK1B kinase inhibitor. It has a role as an EC 2.7.12.* [dual-specificity kinases (those acting on Ser/Thr and Tyr residues)] inhibitor. It is a member of oxindoles, an aromatic ketone, a methyl ketone and a member of hydrazines.
IUPAC name: 1-[3-[(E)-N-(dimethylamino)-C-ethylcarbonimidoyl]-2-hydroxy-1H-indol-5-yl]ethanone
SMILES: CC/C(=N\N(C)C)c1c(O)[nH]c2ccc(C(C)=O)cc12
SELFIES: [C][C][/C][=Branch1][#Branch1][=N][\N][Branch1][C][C][C][C][=C][Branch1][C][O][NH1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=N][Ring1][=Branch2]
InChI: InChI=1S/C15H19N3O2/c1-5-12(17-18(3)4)14-11-8-10(9(2)19)6-7-13(11)16-15(14)20/h6-8,16,20H,5H2,1-4H3/b17-12+
Topological polar surface area: 68.7
XLogP: 2.6
The molecule is a ribonucleoside monophosphate that is tubercidin with a phosphate group replacing the hydrogen on the 5'-hydroxy group. It has a role as a metabolite. It derives from a tubercidin.
IUPAC name: [(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
SMILES: Nc1ncnc2c1ccn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
SELFIES: [N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=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/C11H15N4O7P/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(17)7(16)6(22-11)3-21-23(18,19)20/h1-2,4,6-8,11,16-17H,3H2,(H2,12,13,14)(H2,18,19,20)/t6-,7-,8-,11-/m1/s1
Topological polar surface area: 173.0
XLogP: -3.0
The molecule is a mannooligosaccharide derivative consisting of a D-mannosyl residue beta-linked to a 5-aminopentyl group and which carries an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl unit linked (1->3) and an alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)-alpha-D-mannosyl unit linked (1->6).
IUPAC name: (2R,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[(2S,3S,4S,5R,6R)-2-[[(2R,3R,4S,5S,6R)-6-(5-aminopentoxy)-4-[(2R,3S,4S,5S,6R)-3-[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: NCCCCCO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
SELFIES: [N][C][C][C][C][C][O][C@@H1][O][C@H1][Branch2][Branch1][=C][C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch2][Ring2][Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Ring2][Ring1][S][O][C@@H1][Branch1][C][O][C@H1][Branch2][Branch1][O][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][O][C@H1][Branch1][Ring1][C][O][C@@H1][Branch1][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][Branch1][C][O][C@@H1][Ring1][#Branch2][O][C@@H1][Ring2][=Branch1][N][O]
InChI: InChI=1S/C47H83NO36/c48-4-2-1-3-5-71-41-34(69)37(81-46-40(31(66)24(59)16(9-52)77-46)84-47-39(30(65)23(58)17(10-53)78-47)83-44-33(68)28(63)21(56)14(7-50)75-44)26(61)19(79-41)12-72-42-35(70)36(25(60)18(11-54)73-42)80-45-38(29(64)22(57)15(8-51)76-45)82-43-32(67)27(62)20(55)13(6-49)74-43/h13-47,49-70H,1-12,48H2/t13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41-,42+,43-,44-,45-,46-,47-/m1/s1
Topological polar surface area: 600.0
XLogP: -12.0