precursor

Showing entry for Gnetin C

Identification

PhytoHub ID
PHUB001574
Name
Gnetin C
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
454.478
Monoisotopic Mass
454.141638428
Chemical Formula
C28H22O6
IUPAC Name
5-[(2S,3S)-4-hydroxy-2-(4-hydroxyphenyl)-6-[(1E)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-3-yl]benzene-1,3-diol
InChI Key
KVGHRSAHESCTFR-PDCCCBJGSA-N
InChI Identifier
InChI=1S/C28H22O6/c29-20-7-3-16(4-8-20)1-2-17-11-24(33)27-25(12-17)34-28(18-5-9-21(30)10-6-18)26(27)19-13-22(31)15-23(32)14-19/h1-15,26,28-33H/b2-1+/t26-,28+/m0/s1
SMILES
OC1=CC=C(\C=C\C2=CC(O)=C3[C@@H]([C@H](OC3=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.71e-03 g/l
LogS (ALOGPS)
-5.22
LogP (ALOGPS)
4.52
Hydrogen Acceptors
6
Hydrogen Donors
5
Rotatable Bond Count
4
Polar Surface Area
110.38000000000001
Refractivity
130.03949999999998
Polarizability
49.247718823439925
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-4.9044694627882315
pKa (strongest acidic)
8.542801160761988
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

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

NameGroup
rhubarb rootVegetables, Root vegetables PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Gnetin C Gnetin Chumanplasmaunchanged12h-24h50-200 nmol/LNot AvailableC28H22O6454.141638428 Publications
Gnetin C Gnetin C glucuronidehumanplasmahost metabolism8h-12h50-200 nmol/LNot Available Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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