1.0 2016-09-30 23:19:17 UTC 2020-04-22 15:16:33 UTC BMDB0005897 BMDB05897 Dihydrogenistein 2,3-Dihydro-5,7-dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one 4',5,7-Trihydroxyisoflavan-4-one 4',5,7-Trihydroxyisoflavanone 4',5,7-Trihydroxy-isoflavanone C15H12O5 272.2528 272.068473494 5,7-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one dihydrogenistein 21554-71-2 OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2 UQGVUYNHDKMLSE-UHFFFAOYSA-N belongs to the class of organic compounds known as isoflavanones. These are polycyclic compounds containing an isoflavan skeleton which bears a ketone at position C4. Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavans Isoflavanones 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Aryl alkyl ketones Benzene and substituted derivatives Chromones Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavanols Organic oxides Oxacyclic compounds Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl aryl ether Aromatic heteropolycyclic compound Aryl alkyl ketone Aryl ketone Benzenoid Benzopyran Chromane Chromone Ether Hydrocarbon derivative Hydroxyisoflavonoid Isoflavanol Isoflavanone Ketone Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Vinylogous acid Aromatic heteropolycyclic compounds hydroxyisoflavanone Solid logp 2.45 ALOGPS logs -3.08 ALOGPS logp 2.73 ChemAxon pka_strongest_acidic 7.9 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac 5,7-dihydroxy-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one ChemAxon average_mass 272.2528 ChemAxon mono_mass 272.068473494 ChemAxon smiles OC1=CC=C(C=C1)C1COC2=CC(O)=CC(O)=C2C1=O ChemAxon formula C15H12O5 ChemAxon inchi InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-6,11,16-18H,7H2 ChemAxon inchikey UQGVUYNHDKMLSE-UHFFFAOYSA-N ChemAxon polar_surface_area 86.99 ChemAxon refractivity 71.68 ChemAxon polarizability 26.59 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 5 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 3 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 5796 Specdb::CMs 38919 Specdb::CMs 149279 Specdb::MsMs 10778 Specdb::MsMs 10779 Specdb::MsMs 10780 Specdb::MsMs 17450 Specdb::MsMs 17451 Specdb::MsMs 17452 Specdb::MsMs 2775212 Specdb::MsMs 2775213 Specdb::MsMs 2775214 Specdb::MsMs 2907081 Specdb::MsMs 2907082 Specdb::MsMs 2907083 FDB023788 8014076 9838356 C00052508 C14458 34707 Inoue, Naoto. Studies on synthetic isoflavanones. III. Alkaline degradation of synthetic isoflavones and isoflavanones. Sci. Repts. Tohoku Univ., First Ser. (1961), 45(No. 1), 73-8.