kaempferol   Click here for help

GtoPdb Ligand ID: 11052

Synonyms: Robigenin
PDB Ligand
Comment: Kaempferol is a flavonol, a type of flavonoid, naturally occuring in a variety of plants. It has antibacterial activity against Gram-negative Helicobacter pylori and is reported to inhibit H. pylori HsrA (homeostatic stress regulator) [2].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 0
Hydrogen bond donors 4
Rotatable bonds 1
Topological polar surface area 111.13
Molecular weight 286.05
XLogP 3.42
No. Lipinski's rules broken 0
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Canonical SMILES Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O
Isomeric SMILES Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O
InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
1. Boonruang S, Prakobsri K, Pouyfung P, Prasopthum A, Rongnoparut P, Sarapusit S. (2020)
Structure-activity relationship and in vitro inhibition of human cytochrome CYP2A6 and CYP2A13 by flavonoids.
Xenobiotica, 50 (6): 630-639. [PMID:31578905]
2. González A, Salillas S, Velázquez-Campoy A, Espinosa Angarica V, Fillat MF, Sancho J, Lanas Á. (2019)
Identifying potential novel drugs against Helicobacter pylori by targeting the essential response regulator HsrA.
Sci Rep, 9 (1): 11294. [PMID:31383920]