metabolite

Showing entry for Mono-hydroxylated pterostilbene

Identification

PhytoHub ID
PHUB001519
Name
Mono-hydroxylated pterostilbene
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
272.3
Monoisotopic Mass
272.104858995
Chemical Formula
C16H16O4
IUPAC Name
4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]benzene-1,2-diol
InChI Key
UQRBFXIUUDJHSN-ONEGZZNKSA-N
InChI Identifier
InChI=1S/C16H16O4/c1-19-13-7-12(8-14(10-13)20-2)4-3-11-5-6-15(17)16(18)9-11/h3-10,17-18H,1-2H3/b4-3+
SMILES
COC1=CC(\C=C\C2=CC(O)=C(O)C=C2)=CC(OC)=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.15e-02 g/l
LogS (ALOGPS)
-4.10
LogP (ALOGPS)
3.04
Hydrogen Acceptors
4
Hydrogen Donors
2
Rotatable Bond Count
4
Polar Surface Area
58.92
Refractivity
78.40100000000001
Polarizability
29.56894033741368
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.537862505178467
pKa (strongest acidic)
8.762700155139864
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", "Catechols", "Dimethoxybenzenes", "Hydrocarbon derivatives", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations
Not Available
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "Catechol", "Dimethoxybenzene", "Ether", "Hydrocarbon derivative", "M-dimethoxybenzene", "Methoxybenzene", "Monocyclic benzene moiety", "Organic oxygen compound", "Organooxygen compound", "Phenol", "Phenol ether", "Phenoxy compound", "Stilbene", "Styrene"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-0290000000-832e716f2826a2fb60652019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-0950000000-ebe699d8952f90351d522019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05fs-6920000000-14064953db15c4d500fa2019-02-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0090000000-2bd15630153a1c1f02fc2019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-0090000000-6928b972b7dc7f0710082019-02-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-056s-1790000000-e204f28a90a18394e2472019-02-23View 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-hydroxylated pterostilbenemouseurinehost metabolismNot AvailableNot AvailableNot AvailableC16H16O4272.104858995 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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