metabolite

Showing entry for Mono-demethylated pterostilbene

Identification

PhytoHub ID
PHUB001516
Name
Mono-demethylated pterostilbene
Synonyms
Not Available
CAS Number
Not Available
Average Mass
242.274
Monoisotopic Mass
242.094294311
Chemical Formula
C15H14O3
IUPAC Name
resveratrol monomethyl ether
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
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure

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
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Precursor Taxonomy

PrecursorFamilyClassSub-class
PterostilbenePolyphenolsStilbenesNot AvailableShow Precursor

Spectra

No spectra information available

Metabolism

PrecursorMetaboliteSpeciesBiofluidsFormulaMonoisotopic mass
Pterostilbene Mono-demethylated pterostilbenemouseurineC15H14O3242.094294311 Publications
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