Piceatannol 3-O-glucoside
precursor
Showing entry for Piceatannol 3-O-glucoside
Identification
- PhytoHub ID
- PHUB000321
- Name
- Piceatannol 3-O-glucoside
- Systematic Name
- Not Available
- Synonyms
- Astringin
- Astringinin 3-O-glucoside
- CAS Number
- Not Available
- Average Mass
- 406.387
- Monoisotopic Mass
- 406.126382288
- Chemical Formula
- C20H22O9
- IUPAC Name
- (2S,3R,4S,5S,6R)-2-{3-[(1E)-2-(3,4-dihydroxyphenyl)ethenyl]-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
- 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
Structure for Piceatannol 3-O-glucoside
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
- 101.5808
- Polarizability
- 40.684307329564675
- Formal Charge
- 0
- Physiological Charge
- 0
- pKa (strongest basic)
- -2.981092343730565
- pKa (strongest acidic)
- 8.492505059442484
- Number of Rings
- 3
- Rule of Five
- No
- Bioavailability
- Yes
- Ghose Filter
- Yes
- Veber's Rule
- No
- MDDR-like Rule
- No
Taxonomy as Food Phytochemical
- Family
- Polyphenols
- Class
- Stilbenes
- Sub-class
- Not Available
Spectra from Online Resources
| Record ID | Source | Description | View |
|---|---|---|---|
| PR100927 | MassBank | LC-ESI-QTOF Spectrum - Ramp 5-60 V, unspecified | View Spectra |
Food Sources
| Name | Group | |||
|---|---|---|---|---|
| Red wine | Beverages, Alcoholic | Publications | Show | |
| White wine | Beverages, Alcoholic | Publications | Show |
Role as Biomarker of intake
No roles as Biomarker of intake found
Metabolism
No metabolism information available
Inter-Individual Variations in Metabolism
No data on inter-individual variations available