Identification

PhytoHub ID
PHUB000688
Name
Kaempferol 3-O-sophoroside 7-O-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
772.662
Monoisotopic Mass
772.206208308
Chemical Formula
C33H40O21
IUPAC Name
3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-2-(4-hydroxyphenyl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-4-one
InChI Key
MBFNAZBJKVFNKZ-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C33H40O21/c34-7-15-19(39)23(43)26(46)31(50-15)48-12-5-13(38)18-14(6-12)49-28(10-1-3-11(37)4-2-10)29(22(18)42)53-33-30(25(45)21(41)17(9-36)52-33)54-32-27(47)24(44)20(40)16(8-35)51-32/h1-6,15-17,19-21,23-27,30-41,43-47H,7-9H2
SMILES
OCC1OC(OC2C(O)C(O)C(CO)OC2OC2=C(OC3=CC(OC4OC(CO)C(O)C(O)C4O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1O
Structure

Calculated Properties

Solubility (ALOGPS)
1.27e+01 g/l
LogS (ALOGPS)
-1.78
LogP (ALOGPS)
-0.96
Hydrogen Acceptors
21
Hydrogen Donors
13
Rotatable Bond Count
10
Polar Surface Area
344.6700000000001
Refractivity
171.85229999999999
Polarizability
72.96799876673333
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.648692248998897
pKa (strongest acidic)
7.083345709135375
Number of Rings
6
Rule of Five
No
Bioavailability
No
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
Yes

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

Inter-Individual Variations in Metabolism

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