precursor

Showing entry for Viniferin (delta-)

Identification

PhytoHub ID
PHUB000317
Name
Viniferin (delta-)
Systematic Name
Not Available
Synonyms
  • Maximol A
  • trans-Gamma-viniferin
CAS Number
Not Available
Average Mass
454.478
Monoisotopic Mass
454.141638428
Chemical Formula
C28H22O6
IUPAC Name
5-[(2S,3S)-5-[(1E)-2-(3,5-dihydroxyphenyl)ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
InChI Key
LILPTCHQLRKZNG-LPGNHZEISA-N
InChI Identifier
InChI=1S/C28H22O6/c29-20-6-4-18(5-7-20)28-27(19-12-23(32)15-24(33)13-19)25-11-16(3-8-26(25)34-28)1-2-17-9-21(30)14-22(31)10-17/h1-15,27-33H/b2-1+/t27-,28+/m0/s1
SMILES
[H][C@@]1(OC2=C(C=C(\C=C\C3=CC(O)=CC(O)=C3)C=C2)[C@]1([H])C1=CC(O)=CC(O)=C1)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.10e-03 g/l
LogS (ALOGPS)
-5.34
LogP (ALOGPS)
4.56
Hydrogen Acceptors
6
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
110.38000000000001
Refractivity
130.0395
Polarizability
48.50492912098958
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.89016798744708
pKa (strongest acidic)
8.497816243447565
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", "Benzofurans", "Hydrocarbon derivatives", "Lignans, neolignans and related compounds", "Linear diarylheptanoids", "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", "Benzofuran", "Coumaran", "Ether", "Hydrocarbon derivative", "Linear 1,7-diphenylheptane skeleton", "Monocyclic benzene moiety", "Neolignan skeleton", "Organic oxygen compound", "Organoheterocyclic compound", "Organooxygen compound", "Oxacycle", "Phenol", "Resorcinol", "Stilbene", "Styrene"]

Spectra from Phytohub

Spectrum TypeInstrument TypeTechnologyIon ModeCollision EnergyView
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDPositive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-IDNegative40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Positive40VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative10VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative20VView Spectrum
Predicted LC-MS/MSNot AvailablePredicted by CFM-ID 4.0Negative40VView Spectrum

Food Sources

NameGroup
Red wineBeverages, Alcoholic PublicationsShow
rhubarb rootVegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Viniferin (delta-) trans-δ-viniferin glucuronideratplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC34H30O12630.173726406 Publications
Viniferin (delta-) trans-δ-viniferin sulfateratplasma, urinehost metabolismNot AvailableNot AvailableNot AvailableC28H22O9S534.098453462 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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