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

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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