Identification

PhytoHub ID
PHUB001517
Name
Mono-demethylated pterostilbene glucuronide
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
418.398
Monoisotopic Mass
418.126382288
Chemical Formula
C21H22O9
IUPAC Name
3,4,5-trihydroxy-6-{4-[(1E)-2-(3-hydroxy-5-methoxyphenyl)ethenyl]phenoxy}oxane-2-carboxylic acid
InChI Key
HVYISRZGDXLKTJ-NSCUHMNNNA-N
InChI Identifier
InChI=1/C21H22O9/c1-28-15-9-12(8-13(22)10-15)3-2-11-4-6-14(7-5-11)29-21-18(25)16(23)17(24)19(30-21)20(26)27/h2-10,16-19,21-25H,1H3,(H,26,27)/b3-2+
SMILES
COC1=CC(\C=C\C2=CC=C(OC3OC(C(O)C(O)C3O)C(O)=O)C=C2)=CC(O)=C1
Structure

Calculated Properties

Solubility (ALOGPS)
4.92e-01 g/l
LogS (ALOGPS)
-2.93
LogP (ALOGPS)
1.59
Hydrogen Acceptors
9
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
145.91
Refractivity
103.94959999999998
Polarizability
42.18361309661701
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6868267613833194
pKa (strongest acidic)
3.2601836965025504
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 Online Resources

No spectra information available

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 Mono-demethylated pterostilbene glucuronidemouseurinehost metabolismNot AvailableNot AvailableNot AvailableC21H22O9418.126382288 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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