HESPERETIN

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Synonyms
Molecule Category Free-form
UNII Q9Q3D557F1
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 AIONOLUJZLIMTK-AWEZNQCLSA-N
Smiles COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)cc(O)cc3O2
InChI
InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O6
Molecular Weight 302.28
AlogP 2.36
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 96.22
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 22.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group CMGC protein kinase GSK family
- 26900 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 26900 - - -

Cross References

Resources Reference
ChEMBL CHEMBL399121
FDA SRS Q9Q3D557F1
PubChem 72281
SureChEMBL SCHEMBL39833
ZINC ZINC00039092
CONTENTS