precursor

Showing entry for Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside

Identification

PhytoHub ID
PHUB000678
Name
Kaempferol 3-O-(6''-acetyl-galactoside) 7-O-rhamnoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
636.559
Monoisotopic Mass
636.16903495
Chemical Formula
C29H32O16
IUPAC Name
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-3-yl]oxy}oxan-2-yl]methyl acetate
InChI Key
GMYLPJSOUAYAGD-UGFNMZIJSA-N
InChI Identifier
InChI=1S/C29H32O16/c1-10-19(33)22(36)24(38)28(41-10)42-14-7-15(32)18-16(8-14)43-26(12-3-5-13(31)6-4-12)27(21(18)35)45-29-25(39)23(37)20(34)17(44-29)9-40-11(2)30/h3-8,10,17,19-20,22-25,28-29,31-34,36-39H,9H2,1-2H3/t10-,17+,19-,20-,22+,23-,24+,25+,28-,29-/m0/s1
SMILES
C[C@@H]1O[C@@H](OC2=CC(O)=C3C(OC(C4=CC=C(O)C=C4)=C(O[C@@H]4O[C@H](COC(C)=O)[C@H](O)[C@H](O)[C@H]4O)C3=O)=C2)[C@H](O)[C@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.64e+00 g/l
LogS (ALOGPS)
-2.59
LogP (ALOGPS)
0.45
Hydrogen Acceptors
15
Hydrogen Donors
8
Rotatable Bond Count
8
Polar Surface Area
251.35999999999996
Refractivity
147.04680000000002
Polarizability
61.44137543980029
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6122003587144005
pKa (strongest acidic)
7.08334978230715
Number of Rings
5
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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