Identification

PhytoHub ID
PHUB000321
Name
Piceatannol 3-O-glucoside
Synonyms
  • Astringin
  • Astringinin 3-O-glucoside
CAS Number
Not Available
Average Mass
406.387
Monoisotopic Mass
406.126382288
Chemical Formula
C20H22O9
IUPAC Name
astringin
InChI Key
PERPNFLGJXUDDW-CUYWLFDKSA-N
InChI Identifier
InChI=1S/C20H22O9/c21-9-16-17(25)18(26)19(27)20(29-16)28-13-6-11(5-12(22)8-13)2-1-10-3-4-14(23)15(24)7-10/h1-8,16-27H,9H2/b2-1+/t16-,17-,18+,19-,20-/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC(\C=C\C3=CC(O)=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
7.35e-01 g/l
LogS (ALOGPS)
-2.74
LogP (ALOGPS)
0.44
Hydrogen Acceptors
9
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
160.07
Refractivity
101.58080000000001
Polarizability
40.87531666522732
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981092343730565
pKa (strongest acidic)
8.492505059442484
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Taxonomy

Family
Polyphenols
Class
Stilbenes
Sub-class
Not Available

Spectra

Record IDSourceDescriptionView
PR100927MassBankLC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecifiedView Spectra

Food Sources

NameGroup
Red wineBeverages, Alcoholic PublicationsShow
White wineBeverages, Alcoholic PublicationsShow

Metabolism

No metabolism information available

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