1.0 2012-01-13 17:26:19 UTC 2015-07-21 07:01:41 UTC FDB029892 Dihydroglycitein A polyphenol metabolite detected in biological fluids [PhenolExplorer] C16H14O5 286.2794 286.084123558 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-2,3-dihydro-1-benzopyran-4-one COC1=C(O)C=C2OCC(C(=O)C2=C1)C1=CC=C(O)C=C1 InChI=1S/C16H14O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-7,12,17-18H,8H2,1H3 HEZSALBPROZVOO-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-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Aryl alkyl ketones Benzene and substituted derivatives Chromones Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavanols Isoflavanones Organic oxides Oxacyclic compounds 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 6-methoxyisoflavonoid-skeleton Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Chromane Chromone Ether Hydrocarbon derivative Hydroxyisoflavonoid Isoflavan Isoflavanol Isoflavanone Ketone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol logp 2.83 ALOGPS logs -3.54 ALOGPS solubility 8.23e-02 g/l ALOGPS logp 2.22 ChemAxon pka_strongest_acidic 8.2 ChemAxon pka_strongest_basic -4.6 ChemAxon iupac 7-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-3,4-dihydro-2H-1-benzopyran-4-one ChemAxon average_mass 286.2794 ChemAxon mono_mass 286.084123558 ChemAxon smiles COC1=C(O)C=C2OCC(C(=O)C2=C1)C1=CC=C(O)C=C1 ChemAxon formula C16H14O5 ChemAxon inchi InChI=1S/C16H14O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-7,12,17-18H,8H2,1H3 ChemAxon inchikey HEZSALBPROZVOO-UHFFFAOYSA-N ChemAxon polar_surface_area 75.99 ChemAxon refractivity 76.16 ChemAxon polarizability 28.88 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23317 Specdb::CMs 47507 Specdb::CMs 161620 Specdb::MsMs 317716 Specdb::MsMs 317717 Specdb::MsMs 317718 Specdb::MsMs 364264 Specdb::MsMs 364265 Specdb::MsMs 364266 Specdb::MsMs 2317526 Specdb::MsMs 2317527 Specdb::MsMs 2317528 Specdb::MsMs 2617832 Specdb::MsMs 2617833 Specdb::MsMs 2617834 HMDB41726 #<Reference:0x000055ce31bdace0>