precursor

Showing entry for Kaempferol 3-O-(6''-malonyl-glucoside)

Identification

PhytoHub ID
PHUB000677
Name
Kaempferol 3-O-(6''-malonyl-glucoside)
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
534.426
Monoisotopic Mass
534.100955388
Chemical Formula
C24H22O14
IUPAC Name
3-{[(2R,3S,4S,5R,6S)-6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-3-oxopropanoic acid
InChI Key
XEXCLTHHXIWUHO-UJKBSQBPSA-N
InChI Identifier
InChI=1S/C24H22O14/c25-10-3-1-9(2-4-10)22-23(19(32)17-12(27)5-11(26)6-13(17)36-22)38-24-21(34)20(33)18(31)14(37-24)8-35-16(30)7-15(28)29/h1-6,14,18,20-21,24-27,31,33-34H,7-8H2,(H,28,29)/t14-,18-,20+,21-,24+/m1/s1
SMILES
O[C@H]1[C@H](O)[C@@H](COC(=O)CC(O)=O)O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
8.22e-01 g/l
LogS (ALOGPS)
-2.81
LogP (ALOGPS)
1.21
Hydrogen Acceptors
13
Hydrogen Donors
7
Rotatable Bond Count
8
Polar Surface Area
229.73999999999998
Refractivity
122.79019999999997
Polarizability
49.394394034223154
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.649103074934182
pKa (strongest acidic)
3.485466440200127
Number of Rings
4
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

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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