Identification

PhytoHub ID
PHUB001138
Name
Isorhamnetin 7-O-glucuronide
Systematic Name
Not Available
Synonyms
  • 3'-O-Methylquercetin 7-O-glucuronide
CAS Number
Not Available
Average Mass
492.389
Monoisotopic Mass
492.090390704
Chemical Formula
C22H20O13
IUPAC Name
6-{[3,5-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
BFNMTBBQGPCZCH-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C22H20O13/c1-32-11-4-7(2-3-9(11)23)19-16(27)14(25)13-10(24)5-8(6-12(13)34-19)33-22-18(29)15(26)17(28)20(35-22)21(30)31/h2-6,15,17-18,20,22-24,26-29H,1H3,(H,30,31)
SMILES
COC1=CC(=CC=C1O)C1=C(O)C(=O)C2=C(O)C=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2O1
Structure

Calculated Properties

Solubility (ALOGPS)
1.41e+00 g/l
LogS (ALOGPS)
-2.54
LogP (ALOGPS)
1.05
Hydrogen Acceptors
13
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
212.66999999999996
Refractivity
113.35629999999999
Polarizability
46.156913392305555
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.6868267780685726
pKa (strongest acidic)
2.7202195866689247
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Precursor Taxonomy

PrecursorFamilyClassSub-class
QuercetinPolyphenolsFlavonoidsFlavonolsShow Precursor

Spectra

No spectra information available

Food Sources

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Quercetin Isorhamnetin 7-O-glucuronidein vitro (rat)hepatocytesC22H20O13492.090390704 Publications
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