CHRYSIN

/static/temp/default.svg Search structure
Synonyms
Molecule Category Free-form
UNII 3CN01F5ZJ5
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 RTIXKCRFFJGDFG-UHFFFAOYSA-N
Smiles Oc1cc(O)c2C(=O)C=C(Oc2c1)c3ccccc3
InChI
InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H10O4
Molecular Weight 254.24
AlogP 2.65
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 66.76
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Kinase Protein Kinase CMGC protein kinase group
- 6000 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 6000-43000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL117
FDA SRS 3CN01F5ZJ5
PDB 57D
PubChem 5281607
SureChEMBL SCHEMBL44474
ZINC ZINC03872070
CONTENTS