precursor

Showing entry for Kaempferol 3-O-sophoroside

Identification

PhytoHub ID
PHUB000687
Name
Kaempferol 3-O-sophoroside
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
610.521
Monoisotopic Mass
610.153384886
Chemical Formula
C27H30O16
IUPAC Name
3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one
InChI Key
LKZDFKLGDGSGEO-UJECXLDQSA-N
InChI Identifier
InChI=1S/C27H30O16/c28-7-14-17(33)20(36)22(38)26(40-14)43-25-21(37)18(34)15(8-29)41-27(25)42-24-19(35)16-12(32)5-11(31)6-13(16)39-23(24)9-1-3-10(30)4-2-9/h1-6,14-15,17-18,20-22,25-34,36-38H,7-8H2/t14-,15-,17-,18-,20+,21+,22-,25-,26+,27+/m1/s1
SMILES
OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2OC2=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)
6.07e+00 g/l
LogS (ALOGPS)
-2.00
LogP (ALOGPS)
-0.55
Hydrogen Acceptors
16
Hydrogen Donors
10
Rotatable Bond Count
7
Polar Surface Area
265.52
Refractivity
139.70789999999997
Polarizability
57.213962819165545
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.6483775957631734
pKa (strongest acidic)
6.372347146052017
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

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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