precursor

Showing entry for Parthenocissin A

Identification

PhytoHub ID
PHUB000341
Name
Parthenocissin A
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
454.478
Monoisotopic Mass
454.141638428
Chemical Formula
C28H22O6
IUPAC Name
(1Z,2R,3R)-2-(3,5-dihydroxyphenyl)-3-(4-hydroxyphenyl)-1-[(4-hydroxyphenyl)methylidene]-2,3-dihydro-1H-indene-4,6-diol
InChI Key
BIQMSWPBPAKGSE-RVMRZQENSA-N
InChI Identifier
InChI=1S/C28H22O6/c29-18-5-1-15(2-6-18)9-23-24-13-22(33)14-25(34)28(24)27(16-3-7-19(30)8-4-16)26(23)17-10-20(31)12-21(32)11-17/h1-14,26-27,29-34H/b23-9+/t26-,27+/m1/s1
SMILES
OC1=CC=C(\C=C2\[C@H]([C@@H](C3=C2C=C(O)C=C3O)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
3.36e-03 g/l
LogS (ALOGPS)
-5.13
LogP (ALOGPS)
4.08
Hydrogen Acceptors
6
Hydrogen Donors
6
Rotatable Bond Count
3
Polar Surface Area
121.38000000000001
Refractivity
130.20639999999995
Polarizability
48.12665326698479
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.463678680399909
pKa (strongest acidic)
8.788445745473323
Number of Rings
5
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Stilbenes
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Red wineBeverages, Alcoholic PublicationsShow

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

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