1.0 2012-01-13 17:26:41 UTC 2015-07-21 07:02:04 UTC FDB029966 Violanone A polyphenol metabolite detected in biological fluids [PhenolExplorer] 7,3'-Dihydroxy-2',4'-dimethoxyisoflavone C17H16O6 316.3053 316.094688244 7-hydroxy-3-[3-hydroxy-4-(hydroxymethyl)-2-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-4-one 7-hydroxy-3-[3-hydroxy-4-(hydroxymethyl)-2-methoxyphenyl]-2,3-dihydro-1-benzopyran-4-one COC1=C(C=CC(CO)=C1O)C1COC2=C(C=CC(O)=C2)C1=O InChI=1S/C17H16O6/c1-22-17-11(4-2-9(7-18)15(17)20)13-8-23-14-6-10(19)3-5-12(14)16(13)21/h2-6,13,18-20H,7-8H2,1H3 NAOWONDUKAFFFO-UHFFFAOYSA-N belongs to the class of organic compounds known as 2'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C2' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. 2'-O-methylated isoflavonoids 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 Aromatic alcohols Aryl alkyl ketones Benzyl alcohols Chromones Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavanols Isoflavanones Methoxybenzenes Methoxyphenols Organic oxides Oxacyclic compounds Phenoxy compounds Primary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 2p-methoxyisoflavonoid-skeleton Alcohol Alkyl aryl ether Anisole Aromatic alcohol Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Benzyl alcohol Chromane Chromone Ether Hydrocarbon derivative Hydroxyisoflavonoid Isoflavan Isoflavanol Isoflavanone Ketone Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Primary alcohol logp 1.91 ALOGPS logs -3.48 ALOGPS solubility 1.06e-01 g/l ALOGPS logp 1.46 ChemAxon pka_strongest_acidic 7.78 ChemAxon pka_strongest_basic -3 ChemAxon iupac 7-hydroxy-3-[3-hydroxy-4-(hydroxymethyl)-2-methoxyphenyl]-3,4-dihydro-2H-1-benzopyran-4-one ChemAxon average_mass 316.3053 ChemAxon mono_mass 316.094688244 ChemAxon smiles COC1=C(C=CC(CO)=C1O)C1COC2=C(C=CC(O)=C2)C1=O ChemAxon formula C17H16O6 ChemAxon inchi InChI=1S/C17H16O6/c1-22-17-11(4-2-9(7-18)15(17)20)13-8-23-14-6-10(19)3-5-12(14)16(13)21/h2-6,13,18-20H,7-8H2,1H3 ChemAxon inchikey NAOWONDUKAFFFO-UHFFFAOYSA-N ChemAxon polar_surface_area 96.22 ChemAxon refractivity 82.97 ChemAxon polarizability 31.67 ChemAxon rotatable_bond_count 3 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22162 Specdb::CMs 47560 Specdb::CMs 146422 Specdb::MsMs 315214 Specdb::MsMs 315215 Specdb::MsMs 315216 Specdb::MsMs 361129 Specdb::MsMs 361130 Specdb::MsMs 361131 Specdb::MsMs 2359859 Specdb::MsMs 2359860 Specdb::MsMs 2359861 Specdb::MsMs 2606194 Specdb::MsMs 2606195 Specdb::MsMs 2606196 HMDB41790