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 Online Resources

No spectra information available

Food Sources

NameGroup
BroccoliVegetables, Cabbages PublicationsShow

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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