1.0 2012-01-20 01:16:39 UTC 2025-11-19 03:00:02 UTC FDB029979 Tectoridin A polyphenol metabolite detected in biological fluids [PhenolExplorer] C22H22O11 462.4035 462.116211546 5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one tectoridin 611-40-5 COC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1 CNOURESJATUGPN-UDEBZQQRSA-N belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Isoflavonoid O-glycosides Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Aromatic heteropolycyclic compounds 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Benzene and substituted derivatives Chromones Heteroaromatic compounds Hexoses Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols Vinylogous acids 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative Hydroxyisoflavonoid Isoflavone Isoflavonoid o-glycoside Isoflavonoid-7-o-glycoside Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenolic glycoside Polyol Primary alcohol Pyran Pyranone Secondary alcohol Vinylogous acid Isoflavonoids beta-D-glucoside glycosyloxyisoflavone hydroxyisoflavone isoflavones methoxyisoflavone monosaccharide derivative logp 0.62 ALOGPS logs -2.71 ALOGPS solubility 9.07e-01 g/l ALOGPS logp 0.65 ChemAxon pka_strongest_acidic 8.7 ChemAxon pka_strongest_basic -3 ChemAxon iupac 5-hydroxy-3-(4-hydroxyphenyl)-6-methoxy-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one ChemAxon average_mass 462.4035 ChemAxon mono_mass 462.116211546 ChemAxon smiles COC1=C(O)C2=C(OC=C(C2=O)C2=CC=C(O)C=C2)C=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ChemAxon formula C22H22O11 ChemAxon inchi InChI=1S/C22H22O11/c1-30-21-13(32-22-20(29)19(28)17(26)14(7-23)33-22)6-12-15(18(21)27)16(25)11(8-31-12)9-2-4-10(24)5-3-9/h2-6,8,14,17,19-20,22-24,26-29H,7H2,1H3/t14-,17-,19+,20-,22-/m1/s1 ChemAxon inchikey CNOURESJATUGPN-UDEBZQQRSA-N ChemAxon polar_surface_area 175.37 ChemAxon refractivity 110.29 ChemAxon polarizability 45.2 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 11 ChemAxon donor_count 6 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1268335 Specdb::MsMs 1268336 Specdb::MsMs 1268337 Specdb::MsMs 1383367 Specdb::MsMs 1383368 Specdb::MsMs 1383369