1.0 2012-01-20 01:16:39 UTC 2025-11-19 03:00:02 UTC FDB029980 Isotectorigenin Isolated from Dalbergia sissoo bark, Millettia auriculata seeds and metabolite of Aspergillus niger [CCD] A polyphenol metabolite detected in biological fluids [PhenolExplorer] 4',5,7-Trihydroxy-8-methoxyisoflavone Pseudotectorigenin C16H12O6 300.2629 300.063388116 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-chromen-4-one psi-tectorigenin 13111-57-4 COC1=C(O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(O)C=C1 InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3 UYLQOGTYNFVQQX-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 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 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 Isoflavonoids solid logp 3.06 ALOGPS logs -3.57 ALOGPS solubility 8.08e-02 g/l ALOGPS melting_point Mp 245° logp 2.92 ChemAxon pka_strongest_acidic 7.12 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 5,7-dihydroxy-3-(4-hydroxyphenyl)-8-methoxy-4H-chromen-4-one ChemAxon average_mass 300.2629 ChemAxon mono_mass 300.063388116 ChemAxon smiles COC1=C(O)C=C(O)C2=C1OC=C(C2=O)C1=CC=C(O)C=C1 ChemAxon formula C16H12O6 ChemAxon inchi InChI=1S/C16H12O6/c1-21-15-12(19)6-11(18)13-14(20)10(7-22-16(13)15)8-2-4-9(17)5-3-8/h2-7,17-19H,1H3 ChemAxon inchikey UYLQOGTYNFVQQX-UHFFFAOYSA-N ChemAxon polar_surface_area 96.22 ChemAxon refractivity 78.15 ChemAxon polarizability 29.56 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 6 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1290817 Specdb::MsMs 1290818 Specdb::MsMs 1290819 Specdb::MsMs 1405522 Specdb::MsMs 1405523 Specdb::MsMs 1405524 Specdb::MsMs 3607489 Specdb::MsMs 3607490 Specdb::MsMs 3607491 Specdb::MsMs 3607492 Specdb::MsMs 3607493 Specdb::MsMs 3607494