precursor

Showing entry for Deoxyrhapontin

Identification

PhytoHub ID
PHUB001542
Name
Deoxyrhapontin
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
404.415
Monoisotopic Mass
404.147117733
Chemical Formula
C21H24O8
IUPAC Name
2-{3-hydroxy-5-[(1E)-2-(4-methoxyphenyl)ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
MFMQRDLLSRLUJY-NSCUHMNNSA-N
InChI Identifier
InChI=1S/C21H24O8/c1-27-15-6-4-12(5-7-15)2-3-13-8-14(23)10-16(9-13)28-21-20(26)19(25)18(24)17(11-22)29-21/h2-10,17-26H,11H2,1H3/b3-2+
SMILES
COC1=CC=C(\C=C\C2=CC(O)=CC(OC3OC(CO)C(O)C(O)C3O)=C2)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
5.72e-01 g/l
LogS (ALOGPS)
-2.85
LogP (ALOGPS)
1.11
Hydrogen Acceptors
8
Hydrogen Donors
5
Rotatable Bond Count
6
Polar Surface Area
128.84
Refractivity
104.0822
Polarizability
41.75990337770607
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.981092343730565
pKa (strongest acidic)
8.826762683718995
Number of Rings
3
Rule of Five
Yes
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

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Deoxyrhapontin trans-deoxyrhapontigenin-3-O-β-d-glucuronideStreptomyces sp - M52104 (in vitro)Not Availablehost metabolismNot AvailableNot AvailableNot AvailableC21H22O9418.126382288 Publications
Deoxyrhapontin trans-deoxyrhapontin-5-O-β-d-glucuronideStreptomyces sp - M52104 (in vitro)Not Availablehost metabolismNot AvailableNot AvailableNot AvailableC27H32O14580.17920571 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
Back