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

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

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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