precursor

Showing entry for Viniferin (cis-Epsilon-)

Identification

PhytoHub ID
PHUB000338
Name
Viniferin (cis-Epsilon-)
Systematic Name
Not Available
Synonyms
  • (-)-epsilon-Viniferin
  • Iso-[epsilon]-viniferin
CAS Number
Not Available
Average Mass
454.478
Monoisotopic Mass
454.141638428
Chemical Formula
C28H22O6
IUPAC Name
5-[(2R,3R)-6-hydroxy-2-(4-hydroxyphenyl)-4-[(1Z)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
InChI Key
FQWLMRXWKZGLFI-HQAJZZHBSA-N
InChI Identifier
InChI=1S/C28H22O6/c29-20-7-2-16(3-8-20)1-4-18-11-24(33)15-25-26(18)27(19-12-22(31)14-23(32)13-19)28(34-25)17-5-9-21(30)10-6-17/h1-15,27-33H/b4-1-/t27-,28+/m1/s1
SMILES
OC1=CC=C(\C=C/C2=C3[C@H]([C@@H](OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.39e-03 g/l
LogS (ALOGPS)
-5.28
LogP (ALOGPS)
4.52
Hydrogen Acceptors
6
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
110.38000000000001
Refractivity
130.03950000000003
Polarizability
47.71513840650023
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.905960186217036
pKa (strongest acidic)
8.781727413567006
Number of Rings
5
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Stilbenes
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
2-arylbenzofuran flavonoids
Super-class
Phenylpropanoids and polyketides
Sub-class
Not Available
Direct Parent Name
2-arylbenzofuran flavonoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "1-phenylcoumarans", "Alkyl aryl ethers", "Hydrocarbon derivatives", "Oxacyclic compounds", "Resorcinols", "Stilbenes", "Styrenes"]
External Descriptor Annotations
["1-benzofurans", "polyphenol", "stilbenoid"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "1-phenylcoumaran", "2-arylbenzofuran flavonoid", "Alkyl aryl ether", "Aromatic heteropolycyclic compound", "Benzenoid", "Coumaran", "Ether", "Hydrocarbon derivative", "Monocyclic benzene moiety", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Resorcinol", "Stilbene", "Styrene"]

Spectra from Online Resources

No spectra information available

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-0103900000-da305ee6518a6da56cb12017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-052b-0429500000-18089147a5d717348cd02017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0as0-1669300000-e3c76bd6493013971a052017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0000900000-d7316256cdd58a0baa7f2017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0101900000-18dc9e2a7078db7c7c262017-06-28View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052f-5639700000-84c4248ad90cd847ebbe2017-06-28View Spectrum

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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