1.0 2019-10-15 22:59:53 UTC 2019-10-15 22:59:54 UTC FDB093673 Biochanin a 7-sulfate C16H12O8S 364.32 364.02528852 [5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid [5-hydroxy-3-(4-methoxyphenyl)-4-oxochromen-7-yl]oxidanesulfonic acid COC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O InChI=1S/C16H12O8S/c1-22-10-4-2-9(3-5-10)12-8-23-14-7-11(24-25(19,20)21)6-13(17)15(14)16(12)18/h2-8,17H,1H3,(H,19,20,21) XSOANDKYUDOEER-UHFFFAOYSA-N belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. 4'-O-methylisoflavones Organic compounds Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Anisoles Arylsulfates Chromones Heteroaromatic compounds Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavones Methoxybenzenes Organic oxides Oxacyclic compounds Phenoxy compounds Pyranones and derivatives Sulfuric acid monoesters Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4p-o-methylisoflavone Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Arylsulfate Benzenoid Benzopyran Chromone Ether Heteroaromatic compound Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Methoxybenzene Monocyclic benzene moiety Organic oxide Organic oxygen compound Organic sulfuric acid or derivatives Organoheterocyclic compound Organooxygen compound Oxacycle Phenol ether Phenoxy compound Pyran Pyranone Sulfate-ester Sulfuric acid ester Sulfuric acid monoester Vinylogous acid logp 0.71 ALOGPS logs -3.27 ALOGPS solubility 1.94e-01 g/l ALOGPS logp 2.75 ChemAxon pka_strongest_acidic -2.6 ChemAxon pka_strongest_basic -4.7 ChemAxon iupac [5-hydroxy-3-(4-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxidanesulfonic acid ChemAxon average_mass 364.32 ChemAxon mono_mass 364.02528852 ChemAxon smiles COC1=CC=C(C=C1)C1=COC2=CC(OS(O)(=O)=O)=CC(O)=C2C1=O ChemAxon formula C16H12O8S ChemAxon inchi InChI=1S/C16H12O8S/c1-22-10-4-2-9(3-5-10)12-8-23-14-7-11(24-25(19,20)21)6-13(17)15(14)16(12)18/h2-8,17H,1H3,(H,19,20,21) ChemAxon inchikey XSOANDKYUDOEER-UHFFFAOYSA-N ChemAxon polar_surface_area 119.36 ChemAxon refractivity 86.16 ChemAxon polarizability 34.14 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 7 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 131160 Specdb::CMs 138894 Specdb::MsMs 2763307 Specdb::MsMs 2763308 Specdb::MsMs 2763309 Specdb::MsMs 2942212 Specdb::MsMs 2942213 Specdb::MsMs 2942214 FOBI:030549