precursor

Showing entry for Kaempferol 3-O-sophoroside 7-O-glucoside

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
Similar Structures

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 Online Resources

No spectra information available

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Saffron flavonols Kaempferol 3-O-sophoroside 7-O-glucosideratplasmaunknown<1hNot AvailableNot AvailableC33H40O21772.206208308 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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