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Quercetin 3,7-diglucoside

PubChem CID: 10121947

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Compound Synonyms Quercetin 3,7-diglucoside, 6892-74-6, 3,7-Diglucosylquercetin, UNII-S2L05XBF3A, S2L05XBF3A, Quercetin-3,7-O-beta-diglucopyranoside, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,7-bis(beta-D-glucopyranosyloxy)-5-hydroxy-, quercetin 3,7-O-diglucoside, CHEBI:131497, DTXSID90218990, Flavone, 3,3',4',5,7-pentahydroxy-, 3,7-di-beta-D-glucopyranoside, quercetin 3,7-di-O-beta-D-glucoside, 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one, 2-(3,4-dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-3-yl beta-D-glucopyranoside, Qurcetin-3,7-diglucoside, CHEMBL591113, DTXCID40141481, HY-N11823, AKOS040734507, FS-8479, CS-0865436, QUERCETIN-3,7-O-.BETA.-DIGLUCOPYRANOSIDE, Q27288498, FLAVONE, 3,3',4',5,7-PENTAHYDROXY-, 3,7-DI-.BETA.-D-GLUCOPYRANOSIDE, 4H-1-BENZOPYRAN-4-ONE, 2-(3,4-DIHYDROXYPHENYL)-3,7-BIS(.BETA.-D-GLUCOPYRANOSYLOXY)-5-HYDROXY-
Topological Polar Surface Area 286.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 44.0
Description Quercetin 3,7-diglucoside, also known as quercetin-3,7-O-beta-diglucopyranoside or 3,7-diglucosylquercetin, is a member of the class of compounds known as flavonoid-7-o-glycosides. Flavonoid-7-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Quercetin 3,7-diglucoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3,7-diglucoside can be found in a number of food items such as fenugreek, grape, safflower, and hedge mustard, which makes quercetin 3,7-diglucoside a potential biomarker for the consumption of these food products.
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Uniprot Id O42713
Iupac Name 2-(3,4-dihydroxyphenyl)-5-hydroxy-3,7-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]chromen-4-one
Prediction Hob 0.0
Class Flavonoids
Xlogp -1.4
Superclass Phenylpropanoids and polyketides
Subclass Flavonoid glycosides
Molecular Formula C27H30O17
Prediction Swissadme 0.0
Inchi Key BNSCASRSSGJHQH-DEFKTLOSSA-N
Fcsp3 0.4444444444444444
Logs -3.533
Rotatable Bond Count 7.0
Logd -0.503
Synonyms Quercetin 3-glucoside 7-glucoside, Quercetin 3-O-glucoside-7-O-glucoside, Quercetin 3,7-di-O-beta-D-glucoside, Quercetin 3,7-diglucoside, 3,7-Diglucosylquercetin, Quercetin 3,7-O-diglucoside, Quercetin-3,7-O-beta-diglucopyranoside, Quercetin-3,7-O-b-diglucopyranoside, Quercetin-3,7-O-β-diglucopyranoside, Quercetin 3,7-di-O-b-D-glucoside, Quercetin 3,7-di-O-β-D-glucoside
Compound Name Quercetin 3,7-diglucoside
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 626.148
Formal Charge 0.0
Monoisotopic Mass 626.148
Hydrogen Bond Acceptor Count 17.0
Molecular Weight 626.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Esol -2.258914909090912
Inchi InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18-,20+,21+,22-,23-,26-,27+/m1/s1
Smiles C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Flavonoid-7-O-glycosides