1.0 2012-01-20 01:16:37 UTC 2025-11-19 02:59:59 UTC FDB029972 Calycosin A polyphenol metabolite detected in biological fluids [PhenolExplorer] C16H12O5 284.2635 284.068473494 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one calycosin 20575-57-9 COC1=C(O)C=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3 ZZAJQOPSWWVMBI-UHFFFAOYSA-N belongs to the class of organic compounds known as 3'-hydroxy,4'-methoxyisoflavonoids. These are isoflavonoids carrying a methoxy group attached to the C4' atom, as well as a hydroxyl group at the C3'-position of the isoflavonoid backbone. 3'-hydroxy,4'-methoxyisoflavonoids Organic compounds Phenylpropanoids and polyketides Isoflavonoids O-methylated isoflavonoids Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids 4'-O-methylisoflavones Alkyl aryl ethers Anisoles Chromones Heteroaromatic compounds Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavones Methoxybenzenes Methoxyphenols Organic oxides Oxacyclic compounds Phenoxy compounds Pyranones and derivatives 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxy,4'-methoxyisoflavonoid 4p-o-methylisoflavone Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Heteroaromatic compound Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Methoxybenzene Methoxyphenol Monocyclic benzene moiety Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Phenol Phenol ether Phenoxy compound Pyran Pyranone 7-hydroxyisoflavones Isoflavonoids Isoflavonoids an isoflavone isoflavones methoxyisoflavone logp 3.37 ALOGPS logs -3.71 ALOGPS solubility 5.53e-02 g/l ALOGPS logp 2.57 ChemAxon pka_strongest_acidic 6.48 ChemAxon pka_strongest_basic -4.8 ChemAxon iupac 7-hydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-chromen-4-one ChemAxon average_mass 284.2635 ChemAxon mono_mass 284.068473494 ChemAxon smiles COC1=C(O)C=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=O ChemAxon formula C16H12O5 ChemAxon inchi InChI=1S/C16H12O5/c1-20-14-5-2-9(6-13(14)18)12-8-21-15-7-10(17)3-4-11(15)16(12)19/h2-8,17-18H,1H3 ChemAxon inchikey ZZAJQOPSWWVMBI-UHFFFAOYSA-N ChemAxon polar_surface_area 75.99 ChemAxon refractivity 76.17 ChemAxon polarizability 28.82 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 5618 Specdb::CMs 125257 Specdb::CMs 856010 Specdb::CMs 856011 Specdb::CMs 856012 Specdb::CMs 856013 Specdb::CMs 856014 Specdb::CMs 856015 Specdb::MsMs 239914 Specdb::MsMs 239915 Specdb::MsMs 239916 Specdb::MsMs 241969 Specdb::MsMs 241970 Specdb::MsMs 241971 Specdb::MsMs 3421205 Specdb::MsMs 3421206 Specdb::MsMs 3421207 Specdb::MsMs 3421208 Specdb::MsMs 3421209 Specdb::MsMs 3421210