1.0 2012-01-13 17:26:03 UTC 2025-11-19 02:59:17 UTC FDB029833 4'-Methoxy-2',3,7-trihydroxyisoflavanone A polyphenol metabolite detected in biological fluids [PhenolExplorer] C16H14O6 302.2788 302.07903818 3,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one 3,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-2H-1-benzopyran-4-one COC1=CC(O)=C(C=C1)C1(O)COC2=CC(O)=CC=C2C1=O InChI=1S/C16H14O6/c1-21-10-3-5-12(13(18)7-10)16(20)8-22-14-6-9(17)2-4-11(14)15(16)19/h2-7,17-18,20H,8H2,1H3 KZBMBIHZXUQFOR-UHFFFAOYSA-N belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. 4'-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 Acyloins Alkyl aryl ethers Anisoles Aryl alkyl ketones Chromones Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavanols Isoflavanones Methoxybenzenes Methoxyphenols Organic oxides Oxacyclic compounds Phenoxy compounds Tertiary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 4p-methoxyisoflavonoid Acyloin Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran 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 Tertiary alcohol logp 1.38 ALOGPS logs -2.97 ALOGPS solubility 3.24e-01 g/l ALOGPS logp 1.63 ChemAxon pka_strongest_acidic 7.68 ChemAxon pka_strongest_basic -4.4 ChemAxon iupac 3,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one ChemAxon average_mass 302.2788 ChemAxon mono_mass 302.07903818 ChemAxon smiles COC1=CC(O)=C(C=C1)C1(O)COC2=CC(O)=CC=C2C1=O ChemAxon formula C16H14O6 ChemAxon inchi InChI=1S/C16H14O6/c1-21-10-3-5-12(13(18)7-10)16(20)8-22-14-6-9(17)2-4-11(14)15(16)19/h2-7,17-18,20H,8H2,1H3 ChemAxon inchikey KZBMBIHZXUQFOR-UHFFFAOYSA-N ChemAxon polar_surface_area 96.22 ChemAxon refractivity 77.4 ChemAxon polarizability 29.89 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 9430 Specdb::CMs 47456 Specdb::CMs 171949 Specdb::MsMs 12956 Specdb::MsMs 12957 Specdb::MsMs 12958 Specdb::MsMs 19628 Specdb::MsMs 19629 Specdb::MsMs 19630 Specdb::MsMs 2451406 Specdb::MsMs 2451407 Specdb::MsMs 2451408 Specdb::MsMs 2487618 Specdb::MsMs 2487619 Specdb::MsMs 2487620 HMDB41673 #<Reference:0x000055ce31d40828>