precursor

Showing entry for Isorhamnetin 3-O-galactoside

Identification

PhytoHub ID
PHUB000663
Name
Isorhamnetin 3-O-galactoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
478.406
Monoisotopic Mass
478.111126148
Chemical Formula
C22H22O12
IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
CQLRUIIRRZYHHS-UVHBULKNSA-N
InChI Identifier
InChI=1S/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16+,18+,19-,22+/m1/s1
SMILES
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O)C=C(O)C=C2O1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.22e+00 g/l
LogS (ALOGPS)
-2.59
LogP (ALOGPS)
0.64
Hydrogen Acceptors
12
Hydrogen Donors
7
Rotatable Bond Count
5
Polar Surface Area
195.6
Refractivity
113.75779999999996
Polarizability
45.54114812704786
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.98109237118166
pKa (strongest acidic)
6.374289082880093
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
Flavonols

Spectra from Phytohub

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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