precursor

Showing entry for Viniferin 3',5'-diglucoside (Epsilon-)

Identification

PhytoHub ID
PHUB000329
Name
Viniferin 3',5'-diglucoside (Epsilon-)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
778.76
Monoisotopic Mass
778.247285272
Chemical Formula
C40H42O16
IUPAC Name
2-{3-[6-hydroxy-2-(4-hydroxyphenyl)-4-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
RPVPDEHWWUFGBW-DAFODLJHSA-N
InChI Identifier
InChI=1S/C40H42O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-12-21(13-26(15-25)53-40-37(51)35(49)33(47)29(17-42)56-40)31-30-20(4-1-18-2-7-22(43)8-3-18)11-24(45)14-27(30)54-38(31)19-5-9-23(44)10-6-19/h1-15,28-29,31-51H,16-17H2/b4-1+
SMILES
OCC1OC(OC2=CC(=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C2C(OC3=CC(O)=CC(\C=C\C4=CC=C(O)C=C4)=C23)C2=CC=C(O)C=C2)C(O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.51e-01 g/l
LogS (ALOGPS)
-3.71
LogP (ALOGPS)
1.76
Hydrogen Acceptors
16
Hydrogen Donors
11
Rotatable Bond Count
10
Polar Surface Area
268.67999999999995
Refractivity
194.32830000000004
Polarizability
78.30685139390677
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6483953457011924
pKa (strongest acidic)
8.607504231656836
Number of Rings
7
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Stilbenes
Sub-class
Not Available

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
Riesling 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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