precursor

Showing entry for Pterostilbene

Identification

PhytoHub ID
PHUB000323
Name
Pterostilbene
Systematic Name
Not Available
Synonyms
  • 3,5-Dimethyl-resveratrol
CAS Number
Not Available
Average Mass
256.301
Monoisotopic Mass
256.109944375
Chemical Formula
C16H16O3
IUPAC Name
4-[(1E)-2-(3,5-dimethoxyphenyl)ethenyl]phenol
InChI Key
VLEUZFDZJKSGMX-ONEGZZNKSA-N
InChI Identifier
InChI=1S/C16H16O3/c1-18-15-9-13(10-16(11-15)19-2)4-3-12-5-7-14(17)8-6-12/h3-11,17H,1-2H3/b4-3+
SMILES
[H]\C(=C(\[H])C1=CC(OC)=CC(OC)=C1)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.10e-02 g/l
LogS (ALOGPS)
-4.37
LogP (ALOGPS)
3.48
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
4
Polar Surface Area
38.69
Refractivity
76.42010000000002
Polarizability
28.711777794043
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.537862421035583
pKa (strongest acidic)
8.996137408896729
Number of Rings
2
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Stilbenes
Sub-class
Not Available

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", "Alkyl aryl ethers", "Anisoles", "Dimethoxybenzenes", "Hydrocarbon derivatives", "Phenoxy compounds", "Styrenes"]
External Descriptor Annotations
["Diphenyl ethers, biphenyls, dibenzyls and stilbenes", "Stilbenes", "stilbenol"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "Alkyl aryl ether", "Anisole", "Aromatic homomonocyclic compound", "Benzenoid", "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, Positivesplash10-0a4i-0090000000-3a2fab1dd228c459973f2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0390000000-b2e9352c3040f6ff3d272017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02td-3940000000-b2538ca0173aeb0463fe2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-05f710a9426addead5af2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0190000000-d66fb7d2d9cfbdd454162017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4r-3690000000-308cf11c76a28c844c2a2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-0090000000-e382f8a0b4d1e3b6f4082021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4i-0090000000-cc06958132daa17075c92021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-06rl-1690000000-f72baead0266bebc7dac2021-09-23View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0090000000-1764cfa47ef5606fd8492021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-0490000000-739a6deffa0b6b3d34652021-09-25View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-02be-3970000000-107961740099413f2fdf2021-09-25View Spectrum

Food Sources

NameGroup
BlueberryFruit, Berries PublicationsShow
CoffeeCoffee and coffee products PublicationsShow
DeerberryFruit, Berries PublicationsShow
Grape juiceBeverages, Non-alcoholic PublicationsShow
Grape wineBeverages, Alcoholic PublicationsShow
Green teaTeas and herbal teas PublicationsShow
Red champagneBeverages, Alcoholic PublicationsShow
Red wineBeverages, Alcoholic PublicationsShow
White champagneBeverages, Alcoholic PublicationsShow
White wineBeverages, Alcoholic PublicationsShow

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
Pterostilbene Pterostilbene sulfatemouse ratplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC16H16O6S336.066759409 Publications
Pterostilbene Mono-demethylated pterostilbenemouseurinehost metabolismNot AvailableNot AvailableNot AvailableC15H14O3242.094294311 Publications
Pterostilbene Mono-demethylated pterostilbene glucuronidemouseurinehost metabolismNot AvailableNot AvailableNot AvailableC21H22O9418.126382288 Publications
Pterostilbene Mono-demethylated pterostilbene sulfatemouseurinehost metabolismNot AvailableNot AvailableNot AvailableC15H14O6S322.051109345 Publications
Pterostilbene Mono-hydroxylated pterostilbenemouseurinehost metabolismNot AvailableNot AvailableNot AvailableC16H16O4272.104858995 Publications
Pterostilbene Mono-hydroxylated pterostilbene glucuronidemouseurinehost metabolismNot AvailableNot AvailableNot AvailableC22H24O10448.136946973 Publications
Pterostilbene Mono-hydroxylated pterostilbene sulfatemouseurinehost metabolismNot AvailableNot AvailableNot AvailableC16H16O7S352.061674029 Publications
Pterostilbene Mono-hydroxylated pterostilbene glucuronide sulfatemouseurinehost metabolismNot AvailableNot AvailableNot AvailableC22H24O13S528.0938 Publications
Pterostilbene Pinostilbenemousecolon tissue, colonic contenthost metabolismNot AvailableNot AvailableNot AvailableC15H14O3242.094294311 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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