1.0 2012-01-13 17:25:55 UTC 2025-11-19 02:59:10 UTC FDB029807 3',4',7-Trihydroxyisoflavan A polyphenol metabolite detected in biological fluids [PhenolExplorer] C15H14O4 258.2693 258.089208936 4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,2-diol 4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,2-diol OC1=CC=C2CC(COC2=C1)C1=CC(O)=C(O)C=C1 InChI=1S/C15H14O4/c16-12-3-1-10-5-11(8-19-15(10)7-12)9-2-4-13(17)14(18)6-9/h1-4,6-7,11,16-18H,5,8H2 BXUZHRKORIBRMQ-UHFFFAOYSA-N belongs to the class of organic compounds known as isoflavanols. These are polycyclic compounds containing a hydroxylated isoflavan skeleton. Isoflavanols Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavans Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Benzene and substituted derivatives Catechols Hydrocarbon derivatives Hydroxyisoflavonoids Oxacyclic compounds 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Alkyl aryl ether Aromatic heteropolycyclic compound Benzenoid Benzopyran Catechol Chromane Ether Hydrocarbon derivative Hydroxyisoflavonoid Isoflavanol Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol logp 2.24 ALOGPS logs -3.51 ALOGPS solubility 7.97e-02 g/l ALOGPS logp 2.89 ChemAxon pka_strongest_acidic 9.26 ChemAxon pka_strongest_basic -4.9 ChemAxon iupac 4-(7-hydroxy-3,4-dihydro-2H-1-benzopyran-3-yl)benzene-1,2-diol ChemAxon average_mass 258.2693 ChemAxon mono_mass 258.089208936 ChemAxon smiles OC1=CC=C2CC(COC2=C1)C1=CC(O)=C(O)C=C1 ChemAxon formula C15H14O4 ChemAxon inchi InChI=1S/C15H14O4/c16-12-3-1-10-5-11(8-19-15(10)7-12)9-2-4-13(17)14(18)6-9/h1-4,6-7,11,16-18H,5,8H2 ChemAxon inchikey BXUZHRKORIBRMQ-UHFFFAOYSA-N ChemAxon polar_surface_area 69.92 ChemAxon refractivity 70.94 ChemAxon polarizability 27.16 ChemAxon rotatable_bond_count 1 ChemAxon acceptor_count 4 ChemAxon donor_count 3 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23407 Specdb::CMs 47436 Specdb::CMs 147876 Specdb::MsMs 317914 Specdb::MsMs 317915 Specdb::MsMs 317916 Specdb::MsMs 364522 Specdb::MsMs 364523 Specdb::MsMs 364524 Specdb::MsMs 2373258 Specdb::MsMs 2373259 Specdb::MsMs 2373260 Specdb::MsMs 2565893 Specdb::MsMs 2565894 Specdb::MsMs 2565895 HMDB41652 #<Reference:0x000055ce317ec368>