KAEMPFEROL

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII 731P2LE49E
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key IYRMWMYZSQPJKC-UHFFFAOYSA-N
Smiles OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O6
Molecular Weight 286.24
AlogP 1.87
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 107.22
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 21.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 59540 - - 99.34
Enzyme Kinase Protein Kinase CMGC protein kinase group
- 22000 - - -
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 14700 - - -
Enzyme
- 14700 - - 72.6
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Avian myeloblastosis virus
- - - - 72.6
Homo sapiens
- 10000-61830 - - 51.47
Influenza A virus H3N2
- 38100 - - -
Rattus norvegicus
- 59540 - - 99.34

Cross References

Resources Reference
ChEMBL CHEMBL150
FDA SRS 731P2LE49E
PDB KMP
PubChem 5280863
SureChEMBL SCHEMBL18817
ZINC ZINC03869768
CONTENTS