precursor

Showing entry for Rhaponticin

Identification

PhytoHub ID
PHUB001573
Name
Rhaponticin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
420.414
Monoisotopic Mass
420.142032353
Chemical Formula
C21H24O9
IUPAC Name
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
GKAJCVFOJGXVIA-DXKBKAGUSA-N
InChI Identifier
InChI=1S/C21H24O9/c1-28-16-5-4-11(8-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
SMILES
COC1=C(O)C=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.85e-01 g/l
LogS (ALOGPS)
-2.86
LogP (ALOGPS)
0.70
Hydrogen Acceptors
9
Hydrogen Donors
6
Rotatable Bond Count
6
Polar Surface Area
149.07
Refractivity
106.06309999999998
Polarizability
42.78469046698186
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981092343730565
pKa (strongest acidic)
8.711220561940094
Number of Rings
3
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
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
rhubarb rootVegetables, Root vegetables 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

Back