APIGENIN

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Synonyms
Molecule Category Free-form
UNII 7V515PI7F6
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 KZNIFHPLKGYRTM-UHFFFAOYSA-N
Smiles Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2
InChI
InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O5
Molecular Weight 270.24
AlogP 2.41
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 86.99
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 20.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Hydrolase
- 12 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- 1900 - - -
Enzyme Kinase Protein Kinase CMGC protein kinase group
- 1700 - - -
Enzyme Protease Aspartic protease Aspartic protease AA clan Aspartic protease A1A subfamily
- 38500 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Escherichia coli
- 163000 - - -
Helicobacter pylori
- 132700 - 31000 -
Homo sapiens
- 12-38500 - - -
Influenza A virus H3N2
- 28900 - - -

Cross References

Resources Reference
ChEMBL CHEMBL28
FDA SRS 7V515PI7F6
PDB AGI
PubChem 5280443
SureChEMBL SCHEMBL19428
ZINC ZINC03871576
CONTENTS