introvoyz041/ChEBI-20-MM huggingface dataset:
The molecule is the D-enantiomer of methioninate. It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a D-methionine. It is an enantiomer of a L-methioninate.
IUPAC name: (2R)-2-amino-4-methylsulfanylbutanoate
SMILES: CSCC[C@@H](N)C(=O)[O-]
SELFIES: [C][S][C][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O-1]
InChI: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/p-1/t4-/m1/s1
Topological polar surface area: 91.4
XLogP: -1.2
The molecule is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an alpha-D-GalNAc-(1->4)-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate.
IUPAC name: [(2R,3R,4S,5R,6R)-3,5-diacetamido-4-[(2S,3R,4R,5R,6R)-3-acetamido-5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-methyloxan-2-yl] [oxido-[(2Z,6Z,10Z,14Z,18Z,22Z,26Z,30E,34E,38E)-3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy]phosphoryl] phosphate
SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\CC/C(C)=C\COP(=O)(O)OP(=O)(O)O[C@H]1O[C@H](C)[C@@H](N=C(C)[O-])[C@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3N=C(C)[O-])[C@H](O)[C@H]2N=C(C)O)[C@H]1N=C(C)O
SELFIES: [C][C][Branch1][C][C][=C][C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][/C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][C][/C][Branch1][C][C][=C][\C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][#Branch1][N][=C][Branch1][C][C][O-1][C@H1][Branch2][Branch1][Ring2][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch2][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][N][=C][Branch1][C][C][O-1][C@H1][Branch1][C][O][C@H1][Ring2][Ring1][Branch2][N][=C][Branch1][C][C][O][C@H1][Ring2][Ring2][Branch2][N][=C][Branch1][C][C][O]
InChI: InChI=1S/C81H134N4O21P2/c1-52(2)28-18-29-53(3)30-19-31-54(4)32-20-33-55(5)34-21-35-56(6)36-22-37-57(7)38-23-39-58(8)40-24-41-59(9)42-25-43-60(10)44-26-45-61(11)46-27-47-62(12)48-49-99-107(95,96)106-108(97,98)105-81-73(85-67(17)91)78(70(63(13)100-81)82-64(14)88)104-80-72(84-66(16)90)76(94)77(69(51-87)102-80)103-79-71(83-65(15)89)75(93)74(92)68(50-86)101-79/h28,30,32,34,36,38,40,42,44,46,48,63,68-81,86-87,92-94H,18-27,29,31,33,35,37,39,41,43,45,47,49-51H2,1-17H3,(H,82,88)(H,83,89)(H,84,90)(H,85,91)(H,95,96)(H,97,98)/p-2/b53-30+,54-32+,55-34+,56-36-,57-38-,58-40-,59-42-,60-44-,61-46-,62-48-/t63-,68-,69-,70-,71-,72-,73-,74+,75-,76-,77+,78+,79-,80-,81-/m1/s1
Topological polar surface area: 372.0
XLogP: 12.4
The molecule is an organoammonium salt resulting from the mixing of equimolar amounts of trifluoroacetic acid and ethylamine. It contains a trifluoroacetate and an ethylaminium.
IUPAC name: ethylazanium;2,2,2-trifluoroacetate
SMILES: CCN.O=C(O)C(F)(F)F
SELFIES: [C][C][N].[O][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F]
InChI: InChI=1S/C2HF3O2.C2H7N/c3-2(4,5)1(6)7;1-2-3/h(H,6,7);2-3H2,1H3
Topological polar surface area: 67.8
The molecule is a monothiocarbamic ester that is phenyl methanesulfonate in which the hydrogen at position 4 is replaced by a (methylcarbamoyl)sulfanediyl group. It is a fungicide used for the treatment of a range of fungal diseases in rice. It is a monothiocarbamic ester and a methanesulfonate ester.
IUPAC name: [4-(methylcarbamoylsulfanyl)phenyl] methanesulfonate
SMILES: CN=C(O)Sc1ccc(OS(C)(=O)=O)cc1
SELFIES: [C][N][=C][Branch1][C][O][S][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O]
InChI: InChI=1S/C9H11NO4S2/c1-10-9(11)15-8-5-3-7(4-6-8)14-16(2,12)13/h3-6H,1-2H3,(H,10,11)
Topological polar surface area: 106.0
XLogP: 1.6
The molecule is a phenolate anion that is the conjugate base of 4-hydroxy-6-methylpretetramide, obtained by deprotonation of the 1-hydroxy group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 4-hydroxy-6-methylpretetramide.
IUPAC name: 3-carbamoyl-2,4,5,6,7-pentahydroxy-11-methyltetracen-1-olate
SMILES: Cc1c2cccc([O-])c2c(O)c2c(O)c3c(O)c(C(=N)O)c(O)c(O)c3cc12
SELFIES: [C][C][=C][C][=C][C][=C][Branch1][C][O-1][C][Ring1][#Branch1][=C][Branch1][C][O][C][=C][Branch1][C][O][C][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=N][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][N][C][=C][Ring2][Ring1][O][Ring1][P]
InChI: InChI=1S/C20H15NO7/c1-6-7-3-2-4-10(22)11(7)16(24)12-8(6)5-9-13(17(12)25)18(26)14(20(21)28)19(27)15(9)23/h2-5,22-27H,1H3,(H2,21,28)/p-1
Topological polar surface area: 167.0
XLogP: 5.1
The molecule is an alkyl sulfate that is the mono(2-butyloctyl) ester of sulfuric acid. It has a role as a surfactant. It derives from a 2-butyl-1-octanol. It is a conjugate acid of a 2-butyloctyl sulfate.
IUPAC name: 2-butyloctyl hydrogen sulfate
SMILES: CCCCCCC(CCCC)COS(=O)(=O)O
SELFIES: [C][C][C][C][C][C][C][Branch1][Branch1][C][C][C][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O]
InChI: InChI=1S/C12H26O4S/c1-3-5-7-8-10-12(9-6-4-2)11-16-17(13,14)15/h12H,3-11H2,1-2H3,(H,13,14,15)
Topological polar surface area: 72.0
XLogP: 4.5
The molecule is an abietane diterpenoid with formula C21H28O4, originally isolated from Tripterygium wilfordii. It has a role as a plant metabolite. It is an alpha,beta-unsaturated monocarboxylic acid, an abietane diterpenoid, a carbotricyclic compound, a tricyclic diterpenoid, a member of phenols and a monomethoxybenzene.
IUPAC name: (4aS,10aS)-5-hydroxy-8-methoxy-1,4a-dimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-2-carboxylic acid
SMILES: COc1c(C(C)C)cc(O)c2c1CC[C@H]1C(C)=C(C(=O)O)CC[C@]21C
SELFIES: [C][O][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][C][C][C@H1][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C@][Ring1][=C][Ring1][#Branch2][C]
InChI: InChI=1S/C21H28O4/c1-11(2)15-10-17(22)18-14(19(15)25-5)6-7-16-12(3)13(20(23)24)8-9-21(16,18)4/h10-11,16,22H,6-9H2,1-5H3,(H,23,24)/t16-,21-/m0/s1
Topological polar surface area: 66.8
XLogP: 4.5
The molecule is a myo-inositol tetrakisphosphate that consists of myo-inositol having the four phospho groups located at positions 1, 4, 5 and 6 as well as a diphospho group at position 3. It derives from a myo-inositol.
IUPAC name: [(1S,2S,3R,4S,5R,6R)-2-hydroxy-3,4,5,6-tetraphosphonooxycyclohexyl] phosphono hydrogen phosphate
SMILES: O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](O)[C@H](OP(=O)(O)OP(=O)(O)O)[C@H]1OP(=O)(O)O
SELFIES: [O][=P][Branch1][C][O][Branch1][C][O][O][C@@H1][C@@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Branch1][C][O][C@H1][Branch2][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][Ring2][Ring1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O]
InChI: InChI=1S/C6H18O24P6/c7-1-2(25-31(8,9)10)4(26-32(11,12)13)6(28-34(17,18)19)5(27-33(14,15)16)3(1)29-36(23,24)30-35(20,21)22/h1-7H,(H,23,24)(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6+/m0/s1
Topological polar surface area: 401.0
XLogP: -10.3
The molecule is a member of the class of aromatic amines that is ammonia with two of the hydrogens replaced by 5-methylpyrazol-3-yl and 2-phenylquinazolin-4-yl groups. It has a role as an EC 2.7.11.26 (tau-protein kinase) inhibitor. It is a member of quinazolines, a member of pyrazoles, a secondary amino compound and an aromatic amine.
IUPAC name: N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
SMILES: Cc1cc(=Nc2nc(-c3ccccc3)nc3ccccc23)[nH][nH]1
SELFIES: [C][C][=C][C][=Branch2][Ring1][#Branch2][=N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1][NH1][NH1][Ring2][Ring1][=Branch1]
InChI: InChI=1S/C18H15N5/c1-12-11-16(23-22-12)20-18-14-9-5-6-10-15(14)19-17(21-18)13-7-3-2-4-8-13/h2-11H,1H3,(H2,19,20,21,22,23)
Topological polar surface area: 66.5
XLogP: 4.4
The molecule is a phenolate anion obtained by deprotonation of the 5- and 7-hydroxy groups of cyanidin 3-O-beta-D-galactoside. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a food component and a plant metabolite. It is a conjugate base of a cyanidin 3-O-beta-D-galactoside betaine.
IUPAC name: 2-hydroxy-4-[5-hydroxy-7-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-yl]phenolate
SMILES: O=c1cc2oc(-c3ccc([O-])c(O)c3)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)cc-2c(O)c1
SELFIES: [O][=C][C][=C][O][C][Branch1][#C][C][=C][C][=C][Branch1][C][O-1][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][Ring1][#Branch2][C][Branch1][C][O][=C][Ring2][Ring1][#C]
InChI: InChI=1S/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,24-29H,7H2/p-1/t16-,17+,18+,19-,21-/m1/s1
Topological polar surface area: 189.0
XLogP: -0.5
The molecule is a phenylurea that is urea substituted by 1-(methylsulfonyl)piperidin-4-yl and 4-(trifluoromethoxy)phenyl groups at positions 1 and 3 respectively. It has a role as an EC 3.3.2.10 (soluble epoxide hydrolase) inhibitor.
IUPAC name: 1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
SMILES: CS(=O)(=O)N1CCC(N=C(O)Nc2ccc(OC(F)(F)F)cc2)CC1
SELFIES: [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][N][=C][Branch1][C][O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][C][Ring2][Ring1][Branch1]
InChI: InChI=1S/C14H18F3N3O4S/c1-25(22,23)20-8-6-11(7-9-20)19-13(21)18-10-2-4-12(5-3-10)24-14(15,16)17/h2-5,11H,6-9H2,1H3,(H2,18,19,21)
Topological polar surface area: 96.1
XLogP: 1.9
The molecule is a non-proteinogenc L-alpha-amino acid that is L-alpha-aminobutyric acid in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It is a potent and selective agonist for the group III metabotropic glutamate receptors (mGluR4/6/7/8). It has a role as a metabotropic glutamate receptor agonist. It is a non-proteinogenic L-alpha-amino acid and a member of phosphonic acids.
IUPAC name: (2S)-2-amino-4-phosphonobutanoic acid
SMILES: N[C@@H](CCP(=O)(O)O)C(=O)O
SELFIES: [N][C@@H1][Branch1][O][C][C][P][=Branch1][C][=O][Branch1][C][O][O][C][=Branch1][C][=O][O]
InChI: InChI=1S/C4H10NO5P/c5-3(4(6)7)1-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1
Topological polar surface area: 121.0
XLogP: -5.5
The molecule is an isoquinoline alkaloid that is pyrano[2,3,4-ij]isoquinoline substituted by a hydroxy group at position 8 and methyl groups at positions 2 and 5. It is isolated from the leaves of Cassia siamea and exhibits antiplasmodial activity against Plasmodium falciparum. It has a role as a metabolite and an antimalarial. It is an isoquinoline alkaloid, a member of isoquinolines, a member of phenols, a cyclic ether and an organic heterotricyclic compound.
IUPAC name: 3,7-dimethyl-2-oxa-6-azatricyclo[7.3.1.05,13]trideca-1(12),3,5(13),7,9-pentaen-11-one
SMILES: Cc1cc2cc(=O)cc3oc(C)cc([nH]1)c23
SELFIES: [C][C][=C][C][=C][C][=Branch1][C][=O][C][=C][O][C][Branch1][C][C][=C][C][Branch1][Ring2][NH1][Ring1][=C][=C][Ring1][=N][Ring1][Branch2]
InChI: InChI=1S/C13H11NO2/c1-7-3-9-5-10(15)6-12-13(9)11(14-7)4-8(2)16-12/h3-6,14H,1-2H3
Topological polar surface area: 38.3
XLogP: 1.1
The molecule is a 2,3-diacyl-sn-glycerol where oleoyl and linoleoyl form the 2- and 3-acyl groups respectively. It is a 1-linoleoyl-2-oleoylglycerol and a 2,3-diacyl-sn-glycerol. It is an enantiomer of a 1-linoleoyl-2-oleoyl-sn-glycerol.
IUPAC name: [(2R)-1-hydroxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC
SELFIES: [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][Ring1][C][O][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][/C][=C][\C][C][C][C][C][C][C][C]
InChI: InChI=1S/C39H70O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,17-20,37,40H,3-10,12,14-16,21-36H2,1-2H3/b13-11-,19-17-,20-18-/t37-/m1/s1
Topological polar surface area: 72.8
XLogP: 13.7
The molecule is a poly(ethylene glycol) compound having a methacrylate group at the alpha-terminus and a methyl group at the omega-terminus.
IUPAC name: 2-methoxyethyl 2-methylprop-2-enoate
SMILES: C=C(C)C(=O)OCCOC
SELFIES: [C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][O][C]
InChI: InChI=1S/C7H12O3/c1-6(2)7(8)10-5-4-9-3/h1,4-5H2,2-3H3
Topological polar surface area: 35.5
XLogP: 1.0
The molecule is a monoterpenoid indole alkaloid with formula C22H24N2O4, originallly isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a cyclic ketone, a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a tertiary amino compound and a member of phenols.
IUPAC name: (1S,10S,22R,23R,24S)-17-hydroxy-4-methyl-9-oxa-4,13-diazahexacyclo[11.6.5.01,24.06,22.010,23.014,19]tetracosa-6,14(19),15,17-tetraene-12,20-dione
SMILES: CN1CC[C@]23C(=O)C[C@H]4C(=CCO[C@H]5CC(=O)N(c6ccc(O)cc62)[C@H]3[C@H]54)C1
SELFIES: [C][N][C][C][C@][C][=Branch1][C][=O][C][C@H1][C][=Branch2][Ring2][Branch1][=C][C][O][C@H1][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1][C@H1][Ring2][Ring1][=Branch1][C@H1][Ring1][=C][Ring2][Ring1][Ring1][C][Ring2][Ring1][O]
InChI: InChI=1S/C22H24N2O4/c1-23-6-5-22-15-8-13(25)2-3-16(15)24-19(27)10-17-20(21(22)24)14(9-18(22)26)12(11-23)4-7-28-17/h2-4,8,14,17,20-21,25H,5-7,9-11H2,1H3/t14-,17-,20-,21-,22+/m0/s1
Topological polar surface area: 70.1
XLogP: -0.1
The molecule is a long chain fatty primary alcohol that is octadecanol containing three double bonds located at positions 9, 12 and 15. It has a role as an antibacterial agent.
IUPAC name: (9Z,12Z,15Z)-octadeca-9,12,15-trien-1-ol
SMILES: CC/C=C\C/C=C\C/C=C\CCCCCCCCO
SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][O]
InChI: InChI=1S/C18H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,19H,2,5,8,11-18H2,1H3/b4-3-,7-6-,10-9-
Topological polar surface area: 20.2
XLogP: 6.1
The molecule is a hexonic acid that is 6-hydroxyhexanoic acid carrying a hydroxy group at positions 2S, 4S and 5R. It has a role as a human metabolite and a plant metabolite.
IUPAC name: (2S,4S,5R)-2,4,5,6-tetrahydroxyhexanoic acid
SMILES: O=C(O)[C@@H](O)C[C@H](O)[C@H](O)CO
SELFIES: [O][=C][Branch1][C][O][C@@H1][Branch1][C][O][C][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O]
InChI: InChI=1S/C6H12O6/c7-2-5(10)3(8)1-4(9)6(11)12/h3-5,7-10H,1-2H2,(H,11,12)/t3-,4-,5+/m0/s1
Topological polar surface area: 118.0
XLogP: -2.4
The molecule is a stilbenoid that is trans-resveratrol substituted at position 3 by a beta-D-glucosyl residue. It has a role as a metabolite, a potassium channel modulator, an anti-arrhythmia drug, a hepatoprotective agent, an antioxidant and a nephroprotective agent. It is a stilbenoid, a polyphenol, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-resveratrol.
IUPAC name: (2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@@H1][Branch2][Ring1][N][O][C][=C][C][Branch1][C][O][=C][C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][S][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@@H1][Ring2][Ring1][=Branch2][O]
InChI: InChI=1S/C20H22O8/c21-10-16-17(24)18(25)19(26)20(28-16)27-15-8-12(7-14(23)9-15)2-1-11-3-5-13(22)6-4-11/h1-9,16-26H,10H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
Topological polar surface area: 140.0
XLogP: 1.7
The molecule is a diester obtained by the formal condensation of gallic acid with the hydroxy groups at positions 7 and 4' of 3',4',5',5,7-pentahydroxyflavan. Isolated from the leaves of Pithecellobium clypearia, it exhibits antiviral activity. It has a role as a metabolite and an antiviral agent. It is a diester, a gallate ester and a trihydroxyflavan. It derives from a flavan.
IUPAC name: [2-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxyphenyl]-5-hydroxy-3,4-dihydro-2H-chromen-7-yl] 3,4,5-trihydroxybenzoate
SMILES: O=C(Oc1cc(O)c2c(c1)OC(c1cc(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c(O)c1)CC2)c1cc(O)c(O)c(O)c1
SELFIES: [O][=C][Branch2][Branch1][P][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch2][Ring2][=Branch2][C][=C][C][Branch1][C][O][=C][Branch2][Ring1][#Branch1][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2][C][Branch1][C][O][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][O][C][=C][C][Branch1][C][O][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][=Branch2]
InChI: InChI=1S/C29H22O14/c30-16-9-14(41-28(39)12-5-17(31)25(37)18(32)6-12)10-24-15(16)1-2-23(42-24)11-3-21(35)27(22(36)4-11)43-29(40)13-7-19(33)26(38)20(34)8-13/h3-10,23,30-38H,1-2H2
Topological polar surface area: 244.0
XLogP: 3.4
The molecule is the D-enantiomer of allopyranose. It has a role as an antioxidant. It is a D-allose and an allopyranose. It is an enantiomer of a L-allopyranose.
IUPAC name: (3R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES: OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch2][O]
InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4-,5-,6?/m1/s1
Topological polar surface area: 110.0
XLogP: -2.6
The molecule is a trans-3-enoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-3-hexenoic acid. It is a trans-3-enoyl-CoA, a medium-chain fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It derives from a trans-hex-3-enoic acid. It is a conjugate acid of a trans-3-hexenoyl-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] (E)-hex-3-enethioate
SMILES: CC/C=C/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][=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/C27H44N7O17P3S/c1-4-5-6-7-18(36)55-11-10-29-17(35)8-9-30-25(39)22(38)27(2,3)13-48-54(45,46)51-53(43,44)47-12-16-21(50-52(40,41)42)20(37)26(49-16)34-15-33-19-23(28)31-14-32-24(19)34/h5-6,14-16,20-22,26,37-38H,4,7-13H2,1-3H3,(H,29,35)(H,30,39)(H,43,44)(H,45,46)(H2,28,31,32)(H2,40,41,42)/b6-5+/t16-,20-,21-,22+,26-/m1/s1
Topological polar surface area: 389.0
XLogP: -4.2
The molecule is an organic heteropentacyclic compound, a delta-lactone, an acetate ester and a cyclic ketone. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an anticoronaviral agent.
IUPAC name: [(1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate
SMILES: COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)[C@@H]2CCC(=O)[C@@]2(C)C[C@H]1OC(C)=O
SELFIES: [C][O][C][C@H1][O][C][=Branch1][C][=O][C][=C][O][C][=C][Ring1][Branch1][C@@][Ring1][#Branch2][Branch1][C][C][C][=C][Branch1][Branch1][C][Ring1][#Branch1][=O][C@@H1][C][C][C][=Branch1][C][=O][C@@][Ring1][=Branch1][Branch1][C][C][C][C@H1][Ring1][=N][O][C][Branch1][C][C][=O]
InChI: InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1
Topological polar surface area: 109.0
XLogP: 1.2
The molecule is a phosphorus oxoanion obtained by selective deprotonation of the SH goup and one of the OH groups of dithiophosphoric acid. It is a phosphorus oxoanion and a divalent inorganic anion. It is a conjugate base of a dithiophosphoric acid.
IUPAC name: hydroxy-oxido-sulfanylidene-sulfido-lambda5-phosphane
SMILES: [O-]P([O-])(=S)S
SELFIES: [O-1][P][Branch1][C][O-1][=Branch1][C][=S][S]
InChI: InChI=1S/H3O2PS2/c1-3(2,4)5/h(H3,1,2,4,5)/p-2
Topological polar surface area: 76.4
XLogP: 0.5
The molecule is a dTDP-6-deoxy-L-talose in which the anomeric centre of the pyranose fragment has beta-configuration. It is a conjugate acid of a dTDP-6-deoxy-beta-L-talose(2-).
IUPAC name: [hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] [(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] hydrogen phosphate
SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)O2)c(=O)nc1O
SELFIES: [C][C][=C][N][Branch2][Branch1][Ring1][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch2][Ring2][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@H1][O][C@@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@@H1][Branch1][C][O][C@H1][Ring1][=Branch2][O][O][Ring2][Ring1][#Branch2][C][=Branch1][C][=O][N][=C][Ring2][Ring1][P][O]
InChI: InChI=1S/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8-,9+,10+,11+,12+,13+,15+/m0/s1
Topological polar surface area: 251.0
XLogP: -4.8
The molecule is a member of the class of 2-aminopurines that is 2-aminopurine which is substituted by a chlorine at position 6 and by a (4-methoxy-3,5-dimethylpyridin-2-yl)methyl group at position 9. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of pyridines, a member of 2-aminopurines, an organochlorine compound and an aromatic ether.
IUPAC name: 6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]purin-2-amine
SMILES: COc1c(C)cnc(Cn2cnc3c(Cl)[nH]c(=N)nc32)c1C
SELFIES: [C][O][C][=C][Branch1][C][C][C][=N][C][Branch2][Ring1][Branch1][C][N][C][=N][C][=C][Branch1][C][Cl][NH1][C][=Branch1][C][=N][N][=C][Ring1][Branch2][Ring1][O][=C][Ring2][Ring1][Ring1][C]
InChI: InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
Topological polar surface area: 91.7
XLogP: 1.9
The molecule is a glycosylfructose consisting of an alpha-D-glucopyranosyl residue joined to D-fructopyranose via a (1->5)-linkage. An isomer of sucrose. It has a role as a sweetening agent.
IUPAC name: (3S,4S,5R)-2-(hydroxymethyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2,3,4-triol
SMILES: OC[C@H]1O[C@H](O[C@@H]2COC(O)(CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
SELFIES: [O][C][C@H1][O][C@H1][Branch2][Ring1][Branch1][O][C@@H1][C][O][C][Branch1][C][O][Branch1][Ring1][C][O][C@@H1][Branch1][C][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/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)23-5-2-21-12(20,3-14)10(19)7(5)16/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11-,12?/m1/s1
Topological polar surface area: 190.0
XLogP: -4.4