Identification

PhytoHub ID
PHUB001514
Name
Pterostilbene-glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
432.425
Monoisotopic Mass
432.142032353
Chemical Formula
C22H24O9
IUPAC Name
6-{4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
InChI Key
QMAWHLGOYBNGRJ-ONEGZZNKSA-N
InChI Identifier
InChI=1S/C22H24O9/c1-28-15-9-13(10-16(11-15)29-2)4-3-12-5-7-14(8-6-12)30-22-19(25)17(23)18(24)20(31-22)21(26)27/h3-11,17-20,22-25H,1-2H3,(H,26,27)/b4-3+
SMILES
[H]\C(=C(\[H])C1=CC(OC)=CC(OC)=C1)C1=CC=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
2.30e-01 g/l
LogS (ALOGPS)
-3.27
LogP (ALOGPS)
1.93
Hydrogen Acceptors
9
Hydrogen Donors
4
Rotatable Bond Count
7
Polar Surface Area
134.91
Refractivity
108.4319
Polarizability
44.49141950487268
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267613833194
pKa (strongest acidic)
3.2601845979084745
Number of Rings
3
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Metabolite

Family
(Poly)phenol metabolites
Class
Stilbene metabolites
Sub-class
Not Available

Taxonomy of its Food Phytochemical Precursor(s)

Food PhytochemicalFamilyClassSub-class
PterostilbenePolyphenolsStilbenesNot AvailableShow Food Phytochemical

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Pterostilbene Pterostilbene-glucuronidein vitro (rat) mouseliver, urinehost metabolismNot AvailableNot AvailableNot AvailableC22H24O9432.142032353 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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