precursor

Showing entry for Kaempferol 3-O-acetyl-glucoside

Identification

PhytoHub ID
PHUB000679
Name
Kaempferol 3-O-acetyl-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
490.417
Monoisotopic Mass
490.111126148
Chemical Formula
C23H22O12
IUPAC Name
[(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]methyl acetate
InChI Key
AKENCGNASJPQNR-LNNZMUSMSA-N
InChI Identifier
InChI=1S/C23H22O12/c1-9(24)32-8-15-17(28)19(30)20(31)23(34-15)35-22-18(29)16-13(27)6-12(26)7-14(16)33-21(22)10-2-4-11(25)5-3-10/h2-7,15,17,19-20,23,25-28,30-31H,8H2,1H3/t15-,17-,19+,20-,23+/m1/s1
SMILES
CC(=O)OC[C@H]1O[C@@H](OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)[C@H](O)[C@@H](O)[C@@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
9.67e-01 g/l
LogS (ALOGPS)
-2.71
LogP (ALOGPS)
1.46
Hydrogen Acceptors
11
Hydrogen Donors
6
Rotatable Bond Count
6
Polar Surface Area
192.44
Refractivity
116.44609999999999
Polarizability
46.66781255192393
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.649102864442661
pKa (strongest acidic)
6.37234842491601
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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