1.0 2010-04-08 22:13:36 UTC 2019-11-26 03:15:55 UTC FDB018248 Calycosin 7-galactoside Isolated from Trifolium pratense (red clover). Calycosin 7-galactoside is found in tea, herbs and spices, and pulses. Calycosin 7-galactoside Calycosin 7-O-galactoside C22H22O10 446.4041 446.121296924 3-(3-hydroxy-4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one 3-(3-hydroxy-4-methoxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-4-one 114272-30-9 COC1=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)31-22-21(28)20(27)19(26)17(8-23)32-22/h2-7,9,17,19-24,26-28H,8H2,1H3 WACBUPFEGWUGPB-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. 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 3'-hydroxy,4'-methoxyisoflavonoids 4'-O-methylisoflavones Acetals Alkyl aryl ethers Anisoles Chromones Heteroaromatic compounds Hexoses Hydrocarbon derivatives Hydroxyisoflavonoids Isoflavones Methoxybenzenes Methoxyphenols O-glycosyl compounds Organic oxides Oxacyclic compounds Oxanes Phenolic glycosides Phenoxy compounds Polyols Primary alcohols Pyranones and derivatives Secondary alcohols 1-benzopyran 1-hydroxy-2-unsubstituted benzenoid 1-hydroxy-4-unsubstituted benzenoid 3'-hydroxy,4'-methoxyisoflavonoid 4p-o-methylisoflavone 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 Methoxybenzene Methoxyphenol Monocyclic benzene moiety Monosaccharide O-glycosyl compound Organic oxide Organic oxygen compound Organoheterocyclic compound Organooxygen compound Oxacycle Oxane Phenol Phenol ether Phenolic glycoside Phenoxy compound Polyol Primary alcohol Pyran Pyranone Secondary alcohol logp 0.80 ALOGPS logs -2.97 ALOGPS solubility 4.74e-01 g/l ALOGPS logp 0.3 ChemAxon pka_strongest_acidic 9.21 ChemAxon pka_strongest_basic -3 ChemAxon iupac 3-(3-hydroxy-4-methoxyphenyl)-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=CC=C(C=C1O)C1=COC2=CC(OC3OC(CO)C(O)C(O)C3O)=CC=C2C1=O ChemAxon formula C22H22O10 ChemAxon inchi InChI=1S/C22H22O10/c1-29-15-5-2-10(6-14(15)24)13-9-30-16-7-11(3-4-12(16)18(13)25)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 WACBUPFEGWUGPB-UHFFFAOYSA-N ChemAxon polar_surface_area 155.14 ChemAxon refractivity 108.31 ChemAxon polarizability 44.43 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 10 ChemAxon donor_count 5 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 15201 Specdb::CMs 46083 Specdb::CMs 123919 Specdb::CMs 127855 Specdb::CMs 136682 Specdb::CMs 144416 Specdb::MsMs 79923 Specdb::MsMs 79924 Specdb::MsMs 79925 Specdb::MsMs 140634 Specdb::MsMs 140635 Specdb::MsMs 140636 Specdb::MsMs 2770595 Specdb::MsMs 2770596 Specdb::MsMs 2770597 Specdb::MsMs 2908887 Specdb::MsMs 2908888 Specdb::MsMs 2908889 HMDB38821 #<Reference:0x000055ce2e8b6030> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Herbs and Spices Unknown generic Pulses Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442