precursor

Showing entry for Dihydromyricetin 3-O-rhamnoside

Identification

PhytoHub ID
PHUB001761
Name
Dihydromyricetin 3-O-rhamnoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
466.395
Monoisotopic Mass
466.111126148
Chemical Formula
C21H22O12
IUPAC Name
5,7-dihydroxy-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
InChI Key
QMGYCEQXKDMHDB-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C21H22O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-27,29-30H,1H3
SMILES
CC1OC(OC2C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
4.91e+00 g/l
LogS (ALOGPS)
-1.98
LogP (ALOGPS)
0.80
Hydrogen Acceptors
12
Hydrogen Donors
8
Rotatable Bond Count
3
Polar Surface Area
206.59999999999997
Refractivity
107.4594
Polarizability
43.921036775689885
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-3.6121828750004235
pKa (strongest acidic)
7.720757334608036
Number of Rings
4
Rule of Five
No
Bioavailability
No
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Miscellaneous flavonoids

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

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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