Identification

PhytoHub ID
PHUB000673
Name
Kaempferol 3,7,4'-O-triglucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
772.662
Monoisotopic Mass
772.206208308
Chemical Formula
C33H40O21
IUPAC Name
5-hydroxy-3,7-bis({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-2-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one
InChI Key
GZKTYMIMRMNEII-GZIDCZEMSA-N
InChI Identifier
InChI=1S/C33H40O21/c34-7-15-19(38)23(42)26(45)31(51-15)48-11-3-1-10(2-4-11)29-30(54-33-28(47)25(44)21(40)17(9-36)53-33)22(41)18-13(37)5-12(6-14(18)50-29)49-32-27(46)24(43)20(39)16(8-35)52-32/h1-6,15-17,19-21,23-28,31-40,42-47H,7-9H2/t15-,16-,17-,19-,20-,21-,23+,24+,25+,26-,27-,28-,31-,32-,33+/m1/s1
SMILES
OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C3O2)[C@H](O)[C@@H](O)[C@@H]1O
Structure

Calculated Properties

Solubility (ALOGPS)
7.55e+00 g/l
LogS (ALOGPS)
-2.01
LogP (ALOGPS)
-1.21
Hydrogen Acceptors
21
Hydrogen Donors
13
Rotatable Bond Count
10
Polar Surface Area
344.67
Refractivity
171.58340000000004
Polarizability
74.23348694765957
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6483953952505517
pKa (strongest acidic)
7.098764051444227
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

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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