1.0 2016-09-30 22:52:49 UTC 2020-04-22 15:10:15 UTC BMDB0002219 BMDB02219 Glycitin C22H22O10 446.4041 446.121296924 3-(4-hydroxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one glycitin COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1 InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 OZBAVEKZGSOMOJ-UHFFFAOYSA-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. Organic compounds Phenylpropanoids and polyketides Isoflavonoids Isoflavonoid O-glycosides Isoflavonoid O-glycosides 1-hydroxy-2-unsubstituted benzenoids Acetals Alkyl aryl ethers Anisoles Benzene and substituted derivatives Chromones Heteroaromatic compounds Hexoses Hydrocarbon derivatives Isoflavones O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Polyols Primary alcohols Pyranones and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid Acetal Alcohol Alkyl aryl ether Anisole Aromatic heteropolycyclic compound Benzenoid Benzopyran Chromone Ether Glycosyl compound Heteroaromatic compound Hexose monosaccharide Hydrocarbon derivative 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 Aromatic heteropolycyclic compounds Isoflavonoids Solid logp 0.83 ALOGPS logs -2.92 ALOGPS logp 0.3 ChemAxon pka_strongest_acidic 8.96 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3-(4-hydroxyphenyl)-6-methoxy-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one ChemAxon average_mass 446.4041 ChemAxon mono_mass 446.121296924 ChemAxon smiles COC1=C(OC2OC(CO)C(O)C(O)C2O)C=C2OC=C(C(=O)C2=C1)C1=CC=C(O)C=C1 ChemAxon formula C22H22O10 ChemAxon inchi InChI=1S/C22H22O10/c1-29-15-6-12-14(30-9-13(18(12)25)10-2-4-11(24)5-3-10)7-16(15)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 ChemAxon inchikey OZBAVEKZGSOMOJ-UHFFFAOYSA-N ChemAxon polar_surface_area 155.14 ChemAxon refractivity 108.31 ChemAxon polarizability 44.29 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon number_of_rings 4 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::CMs 24508 Specdb::CMs 38323 Specdb::CMs 150576 Specdb::MsMs 8801 Specdb::MsMs 8802 Specdb::MsMs 8803 Specdb::MsMs 15473 Specdb::MsMs 15474 Specdb::MsMs 15475 Specdb::MsMs 2832996 Specdb::MsMs 2832997 Specdb::MsMs 2832998 Specdb::MsMs 2849126 Specdb::MsMs 2849127 Specdb::MsMs 2849128 FDB017323 10176999 12004532 1097945 C00010089 Glycitin