1.0 2012-01-13 17:26:04 UTC 2015-07-21 07:01:25 UTC FDB029839 4'-O-Methylequol A polyphenol metabolite detected in biological fluids [PhenolExplorer] C16H16O3 256.2964 256.109944378 (3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol (3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol COC1=CC=C(C=C1)[C@H]1COC2=CC(O)=CC=C2C1 InChI=1S/C16H16O3/c1-18-15-6-3-11(4-7-15)13-8-12-2-5-14(17)9-16(12)19-10-13/h2-7,9,13,17H,8,10H2,1H3/t13-/m1/s1 FPRFNXQLWQOWED-CYBMUJFWSA-N belongs to the class of organic compounds known as 4'-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C4' atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. 4'-O-methylated isoflavonoids Organic compounds Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Aromatic heteropolycyclic compounds 1-benzopyrans 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Anisoles Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavanols Methoxybenzenes Oxacyclic compounds Phenoxy compounds 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 4p-methoxyisoflavonoid Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromane Ether Hydrocarbon derivative Hydroxyisoflavonoid Isoflavan Isoflavanol Methoxybenzene Monocyclic benzene moiety Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol ether Phenoxy compound logp 3.52 ALOGPS logs -4.15 ALOGPS solubility 1.79e-02 g/l ALOGPS logp 3.34 ChemAxon pka_strongest_acidic 9.79 ChemAxon pka_strongest_basic -4.5 ChemAxon iupac (3S)-3-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-ol ChemAxon average_mass 256.2964 ChemAxon mono_mass 256.109944378 ChemAxon smiles COC1=CC=C(C=C1)[C@H]1COC2=CC(O)=CC=C2C1 ChemAxon formula C16H16O3 ChemAxon inchi InChI=1S/C16H16O3/c1-18-15-6-3-11(4-7-15)13-8-12-2-5-14(17)9-16(12)19-10-13/h2-7,9,13,17H,8,10H2,1H3/t13-/m1/s1 ChemAxon inchikey FPRFNXQLWQOWED-CYBMUJFWSA-N ChemAxon polar_surface_area 38.69 ChemAxon refractivity 73.44 ChemAxon polarizability 28.38 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 304117 Specdb::MsMs 304118 Specdb::MsMs 304119 Specdb::MsMs 347230 Specdb::MsMs 347231 Specdb::MsMs 347232 Specdb::MsMs 2674537 Specdb::MsMs 2674538 Specdb::MsMs 2674539 Specdb::MsMs 3034265 Specdb::MsMs 3034266 Specdb::MsMs 3034267 Specdb::CMs 17235 Specdb::CMs 47461 Specdb::CMs 171333 HMDB41678 #<Reference:0x000055ce31d5eb98>