precursor

Showing entry for 2,4,6-Trihydroxyphenanthrene 2-O-glucoside

Identification

PhytoHub ID
PHUB000332
Name
2,4,6-Trihydroxyphenanthrene 2-O-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
388.372
Monoisotopic Mass
388.115817604
Chemical Formula
C20H20O8
IUPAC Name
2-[(4,6-dihydroxyphenanthren-2-yl)oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
InChI Key
OLRKGPYAYTYJGF-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C20H20O8/c21-8-15-17(24)18(25)19(26)20(28-15)27-12-5-10-2-1-9-3-4-11(22)6-13(9)16(10)14(23)7-12/h1-7,15,17-26H,8H2
SMILES
OCC1OC(OC2=CC(O)=C3C(C=CC4=CC=C(O)C=C34)=C2)C(O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.15e+00 g/l
LogS (ALOGPS)
-2.53
LogP (ALOGPS)
0.70
Hydrogen Acceptors
8
Hydrogen Donors
6
Rotatable Bond Count
3
Polar Surface Area
139.84
Refractivity
97.04549999999998
Polarizability
39.016997078458814
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-2.9810923437305883
pKa (strongest acidic)
8.789112236675868
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
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
Riesling 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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