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

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

Precursor Taxonomy

PrecursorFamilyClassSub-class
PterostilbenePolyphenolsStilbenesNot AvailableShow Precursor

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

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Pterostilbene Mono-hydroxylated pterostilbenemouseurinehost metabolismC16H16O4272.104858995 Publications
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