1.0 2010-04-08 22:13:34 UTC 2019-11-26 03:15:52 UTC FDB018213 Torvanol A Constituent of the fruit of Solanum torvum. Torvanol A is found in fruits. 4-Sulfate-2'-hydroxy-6,3'-dimethoxy-5'-(2-propenoic acid)isoflavone C20H20O10S 452.432 452.07771755 (2E)-3-{4-hydroxy-3-methoxy-5-[6-methoxy-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-3-yl]phenyl}prop-2-enoic acid (2E)-3-{4-hydroxy-3-methoxy-5-[6-methoxy-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-3-yl]phenyl}prop-2-enoic acid COC1=CC2=C(OCC(C2OS(O)(=O)=O)C2=C(O)C(OC)=CC(\C=C\C(O)=O)=C2)C=C1 InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/b6-3+ XKGLTSPFQHSIDD-ZZXKWVIFSA-N belongs to the class of organic compounds known as 6-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C6 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. 6-O-methylated isoflavonoids Organic compounds Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Aromatic heteropolycyclic compounds 1-benzopyrans 3'-O-methylated isoflavonoids Alkyl aryl ethers Alkyl sulfates Anisoles Carbonyl compounds Carboxylic acids Cinnamic acids Coumaric acids and derivatives Hydrocarbon derivatives Hydroxycinnamic acids Hydroxyisoflavonoids Isoflavanols Methoxybenzenes Methoxyphenols Monocarboxylic acids and derivatives Organic oxides Oxacyclic compounds Phenoxy compounds Styrenes Sulfuric acid monoesters 1-benzopyran 3p-methoxyisoflavonoid-skeleton 6-methoxyisoflavonoid-skeleton Alkyl aryl ether Alkyl sulfate Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Carbonyl group Carboxylic acid Carboxylic acid derivative Chromane Cinnamic acid Cinnamic acid or derivatives Coumaric acid or derivatives Ether Hydrocarbon derivative Hydroxycinnamic acid Hydroxycinnamic acid or derivatives Hydroxyisoflavonoid Isoflavan Isoflavanol Methoxybenzene Methoxyphenol Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Styrene Sulfate-ester Sulfuric acid ester Sulfuric acid monoester logp 0.71 ALOGPS logs -3.18 ALOGPS solubility 3.00e-01 g/l ALOGPS logp 2.21 ChemAxon pka_strongest_acidic -1.9 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac (2E)-3-{4-hydroxy-3-methoxy-5-[6-methoxy-4-(sulfooxy)-3,4-dihydro-2H-1-benzopyran-3-yl]phenyl}prop-2-enoic acid ChemAxon average_mass 452.432 ChemAxon mono_mass 452.07771755 ChemAxon smiles COC1=CC2=C(OCC(C2OS(O)(=O)=O)C2=C(O)C(OC)=CC(\C=C\C(O)=O)=C2)C=C1 ChemAxon formula C20H20O10S ChemAxon inchi InChI=1S/C20H20O10S/c1-27-12-4-5-16-14(9-12)20(30-31(24,25)26)15(10-29-16)13-7-11(3-6-18(21)22)8-17(28-2)19(13)23/h3-9,15,20,23H,10H2,1-2H3,(H,21,22)(H,24,25,26)/b6-3+ ChemAxon inchikey XKGLTSPFQHSIDD-ZZXKWVIFSA-N ChemAxon polar_surface_area 148.82 ChemAxon refractivity 108.32 ChemAxon polarizability 43.44 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 9 ChemAxon donor_count 3 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 16272 Specdb::CMs 46058 Specdb::CMs 133490 Specdb::CMs 141224 Specdb::MsMs 92733 Specdb::MsMs 92734 Specdb::MsMs 92735 Specdb::MsMs 156405 Specdb::MsMs 156406 Specdb::MsMs 156407 Specdb::MsMs 2265078 Specdb::MsMs 2265079 Specdb::MsMs 2265080 Specdb::MsMs 3074388 Specdb::MsMs 3074389 Specdb::MsMs 3074390 HMDB38789 #<Reference:0x000055ce32065aa8> Fruits Unknown generic