1.0 2012-01-13 17:26:02 UTC 2025-11-19 02:59:17 UTC FDB029830 4',7-Dihydroxy-6-methoxyisoflavan A polyphenol metabolite detected in biological fluids [PhenolExplorer] C16H16O4 272.2958 272.104859 3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol 3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol COC1=C(O)C=C2OCC(CC2=C1)C1=CC=C(O)C=C1 InChI=1S/C16H16O4/c1-19-16-7-11-6-12(9-20-15(11)8-14(16)18)10-2-4-13(17)5-3-10/h2-5,7-8,12,17-18H,6,9H2,1H3 UIGOOLXQMJUBBW-UHFFFAOYSA-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 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Benzene and substituted derivatives Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavanols Oxacyclic compounds 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 6-methoxyisoflavonoid-skeleton Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromane Ether Hydrocarbon derivative Hydroxyisoflavonoid Isoflavan Isoflavanol Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol logp 2.97 ALOGPS logs -3.77 ALOGPS solubility 4.65e-02 g/l ALOGPS logp 3.03 ChemAxon pka_strongest_acidic 9.88 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-7-ol ChemAxon average_mass 272.2958 ChemAxon mono_mass 272.104859 ChemAxon smiles COC1=C(O)C=C2OCC(CC2=C1)C1=CC=C(O)C=C1 ChemAxon formula C16H16O4 ChemAxon inchi InChI=1S/C16H16O4/c1-19-16-7-11-6-12(9-20-15(11)8-14(16)18)10-2-4-13(17)5-3-10/h2-5,7-8,12,17-18H,6,9H2,1H3 ChemAxon inchikey UIGOOLXQMJUBBW-UHFFFAOYSA-N ChemAxon polar_surface_area 58.92 ChemAxon refractivity 75.42 ChemAxon polarizability 29.3 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15869 Specdb::CMs 47453 Specdb::CMs 173074 Specdb::MsMs 301144 Specdb::MsMs 301145 Specdb::MsMs 301146 Specdb::MsMs 343597 Specdb::MsMs 343598 Specdb::MsMs 343599 Specdb::MsMs 2790725 Specdb::MsMs 2790726 Specdb::MsMs 2790727 Specdb::MsMs 2915699 Specdb::MsMs 2915700 Specdb::MsMs 2915701 HMDB41670 #<Reference:0x000055ce316ca9d0>