precursor

Showing entry for Kaempferol 3-O-xylosyl-glucoside

Identification

PhytoHub ID
PHUB000689
Name
Kaempferol 3-O-xylosyl-glucoside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
580.495
Monoisotopic Mass
580.142820202
Chemical Formula
C26H28O15
IUPAC Name
3-{[(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
InChI Key
XZTRGHMNLXAJPZ-DGBSRBSYSA-N
InChI Identifier
InChI=1S/C26H28O15/c27-7-14-17(31)21(35)25(39-14)37-8-15-18(32)20(34)22(36)26(40-15)41-24-19(33)16-12(30)5-11(29)6-13(16)38-23(24)9-1-3-10(28)4-2-9/h1-6,14-15,17-18,20-22,25-32,34-36H,7-8H2/t14-,15-,17+,18-,20+,21-,22-,25-,26+/m1/s1
SMILES
OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H]1O
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.95e+00 g/l
LogS (ALOGPS)
-2.29
LogP (ALOGPS)
-0.18
Hydrogen Acceptors
15
Hydrogen Donors
9
Rotatable Bond Count
7
Polar Surface Area
245.28999999999996
Refractivity
133.7454
Polarizability
55.35779649372797
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6486860438288145
pKa (strongest acidic)
6.372347887426173
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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