metabolite

Showing entry for Mono-demethylated pterostilbene

Identification

PhytoHub ID
PHUB001516
Name
Mono-demethylated pterostilbene
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
242.274
Monoisotopic Mass
242.094294311
Chemical Formula
C15H14O3
IUPAC Name
3-[(1E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenol
InChI Key
KUWZXOMQXYWKBS-NSCUHMNNSA-N
InChI Identifier
InChI=1S/C15H14O3/c1-18-15-9-12(8-14(17)10-15)3-2-11-4-6-13(16)7-5-11/h2-10,16-17H,1H3/b3-2+
SMILES
COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(O)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.41e-02 g/l
LogS (ALOGPS)
-4.00
LogP (ALOGPS)
3.08
Hydrogen Acceptors
3
Hydrogen Donors
2
Rotatable Bond Count
3
Polar Surface Area
49.69
Refractivity
71.93780000000001
Polarizability
26.569004865120604
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.838664480653452
pKa (strongest acidic)
8.635714115937514
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

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

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Stilbenes
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
Stilbenes
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Alkyl aryl ethers", "Anisoles", "Hydrocarbon derivatives", "Methoxybenzenes", "Methoxyphenols", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations
["stilbenol"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Ether", "Hydrocarbon derivative", "Methoxybenzene", "Methoxyphenol", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Stilbene", "Styrene"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 2.0 (Dockerfile v0.0.0).Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 2.0 (Dockerfile v0.0.0).Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 2.0 (Dockerfile v0.0.0).Positive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 2.0 (Dockerfile v0.0.0).Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 2.0 (Dockerfile v0.0.0).Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 2.0 (Dockerfile v0.0.0).Negative40VView Spectrum

Food Sources

No food source information available

Food Sources of its Food Phytochemical(s)

Food PhytochemicalFood SourceFood Source Group
PterostilbeneBlueberryFruit, Berries PublicationsShow
PterostilbeneCoffeeCoffee and coffee products PublicationsShow
PterostilbeneDeerberryFruit, Berries PublicationsShow
PterostilbeneGrape juiceBeverages, Non-alcoholic PublicationsShow
PterostilbeneGrape wineBeverages, Alcoholic PublicationsShow
PterostilbeneGreen teaTeas and herbal teas PublicationsShow
PterostilbeneRed champagneBeverages, Alcoholic PublicationsShow
PterostilbeneRed wineBeverages, Alcoholic PublicationsShow
PterostilbeneWhite champagneBeverages, Alcoholic PublicationsShow
PterostilbeneWhite wineBeverages, Alcoholic PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Pterostilbene Mono-demethylated pterostilbenemouseurinehost metabolismNot AvailableNot AvailableNot AvailableC15H14O3242.094294311 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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