Identification

PhytoHub ID
PHUB000668
Name
Isorhamnetin 4'-O-glucoside
Systematic Name
Not Available
Synonyms
  • 3,4',5,7-Tetrahydroxy-3'-methoxyflavone
  • Isorhamnetin 4'-glucoside
  • isorhamnetin 4'-O-β-D-glucopyranoside
CAS Number
58902-89-9
Average Mass
478.406
Monoisotopic Mass
478.111126148
Chemical Formula
C22H22O12
IUPAC Name
3,5,7-trihydroxy-2-(3-methoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
InChI Key
VTDBDVABTGGRMO-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C22H22O12/c1-31-12-4-8(21-19(29)17(27)15-10(25)5-9(24)6-13(15)32-21)2-3-11(12)33-22-20(30)18(28)16(26)14(7-23)34-22/h2-6,14,16,18,20,22-26,28-30H,7H2,1H3
SMILES
COC1=C(OC2OC(CO)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
Structure

Calculated Properties

Solubility (ALOGPS)
8.97e-01 g/l
LogS (ALOGPS)
-2.73
LogP (ALOGPS)
0.50
Hydrogen Acceptors
12
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
195.59999999999997
Refractivity
113.48889999999999
Polarizability
46.034784008572615
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9810923549072026
pKa (strongest acidic)
6.382265411814353
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavonols

Spectra from Online Resources

No spectra information available

Food Sources

NameGroup
OnionVegetables, Onion-family PublicationsShow
red onionVegetables, Onion-family PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Onion flavonols Isorhamnetin 4'-O-glucosidehumanplasmaunknown<1hNot AvailableNot AvailableC22H22O12478.111126148 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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