1.0 2012-01-20 01:16:38 UTC 2025-11-19 03:00:01 UTC FDB029978 Tectorigenin A polyphenol metabolite detected in biological fluids [PhenolExplorer] C16H12O6 300.2629 300.063388116 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one tectorigenin 548-77-6 COC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3 OBBCRPUNCUPUOS-UHFFFAOYSA-N belongs to the class of organic compounds known as isoflavones. These are polycyclic compounds containing a 2-isoflavene skeleton which bears a ketone group at the C4 carbon atom. Isoflavones Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflav-2-enes Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Anisoles Benzene and substituted derivatives Chromones Heteroaromatic compounds Hydrocarbon derivatives Hydroxyisoflavonoids Organic oxides Oxacyclic compounds Pyranones and derivatives Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Heteroaromatic compound Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Pyran Pyranone Vinylogous acid 7-hydroxyisoflavones Isoflavonoids Isoflavonoids isoflavones methoxyisoflavone logp 3.07 ALOGPS logs -3.56 ALOGPS solubility 8.33e-02 g/l ALOGPS logp 2.92 ChemAxon pka_strongest_acidic 7.12 ChemAxon pka_strongest_basic -4.3 ChemAxon iupac 5,7-dihydroxy-3-(4-hydroxyphenyl)-6-methoxy-4H-chromen-4-one ChemAxon average_mass 300.2629 ChemAxon mono_mass 300.063388116 ChemAxon smiles COC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O ChemAxon formula C16H12O6 ChemAxon inchi InChI=1S/C16H12O6/c1-21-16-11(18)6-12-13(15(16)20)14(19)10(7-22-12)8-2-4-9(17)5-3-8/h2-7,17-18,20H,1H3 ChemAxon inchikey OBBCRPUNCUPUOS-UHFFFAOYSA-N ChemAxon polar_surface_area 96.22 ChemAxon refractivity 78.15 ChemAxon polarizability 29.6 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 11229 Specdb::CMs 47656 Specdb::CMs 133815 Specdb::CMs 141549 Specdb::MsMs 8141 Specdb::MsMs 8142 Specdb::MsMs 8143 Specdb::MsMs 14813 Specdb::MsMs 14814 Specdb::MsMs 14815 Specdb::MsMs 439845 Specdb::MsMs 450069 Specdb::MsMs 452201 Specdb::MsMs 2226232 Specdb::MsMs 2226933 Specdb::MsMs 2226959 Specdb::MsMs 2227737 Specdb::MsMs 2227798 Specdb::MsMs 2228489 Specdb::MsMs 2228551 Specdb::MsMs 2229322 Specdb::MsMs 2229334 Specdb::MsMs 2230156 Specdb::MsMs 2230879 Specdb::MsMs 2231017 Specdb::MsMs 2231746 Specdb::MsMs 2232422 Specdb::MsMs 2233204 Specdb::MsMs 2233415 HMDB0042024