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
pterostilbene
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

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

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

No spectra information available

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

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Pterostilbene Pterostilbene-glucuronidein vitro (rat) mouseliver, urinehost metabolismC22H24O9432.142032353 Publications
Pterostilbene Pterostilbene sulfatemouse ratplasma, urinehost metabolismC16H16O6S336.066759409 Publications
Pterostilbene Mono-demethylated pterostilbenemouseurinehost metabolismC15H14O3242.094294311 Publications
Pterostilbene Mono-demethylated pterostilbene glucuronidemouseurinehost metabolismC21H22O9418.126382288 Publications
Pterostilbene Mono-demethylated pterostilbene sulfatemouseurinehost metabolismC15H14O6S322.051109345 Publications
Pterostilbene Mono-hydroxylated pterostilbenemouseurinehost metabolismC16H16O4272.104858995 Publications
Pterostilbene Mono-hydroxylated pterostilbene glucuronidemouseurinehost metabolismC22H24O10448.136946973 Publications
Pterostilbene Mono-hydroxylated pterostilbene sulfatemouseurinehost metabolismC16H16O7S352.061674029 Publications
Pterostilbene Mono-hydroxylated pterostilbene glucuronide sulfatemouseurinehost metabolismC22H24O13S528.0938 Publications
Pterostilbene Pinostilbenemousecolon tissue, colonic contenthost metabolismC15H14O3242.094294311 Publications
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