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 NYSCQZARWVHQBE-DHZHZOJOSA-N
Smiles Fc1ccc(\C=C\C(=O)c2ccccc2)cc1
InChI
InChI=1S/C15H11FO/c16-14-9-6-12(7-10-14)8-11-15(17)13-4-2-1-3-5-13/h1-11H/b11-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H11FO
Molecular Weight 226.25
AlogP 3.91
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Anti-inflammatory activity in Rattus norvegicus (rat) assessed as inhibition of carrageenan-induced paw edema at 25 mg/kg, po administered 1 hr before carrageenan challenge measured after 3 hr Rattus norvegicus 0.105 %
Antibacterial activity against Xanthomonas oryzae ITCC B-47 assessed as as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Xanthomonas oryzae 0.0 mm
Antibacterial activity against Erwinia chrysanthemi ITCC B-40 assessed as as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Erwinia chrysanthemi 0.0 mm
Antifungal activity against Rhizoctonia solani ITCC 5563 by food poisoning method Rhizoctonia solani 2.36 ug.mL-1
Antifungal activity against Athelia rolfsii ITCC 6181 by food poisoning method Athelia rolfsii 522.0 ug.mL-1
Antioxidant activity assessed as DPPH free radical scavenging activity after 20 min by UV-Vis spectrophotometric analysis None 4.03 %
Antibacterial activity against Pseudomonas aeruginosa MTCC 2581 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Pseudomonas aeruginosa 0.0 mm
Antibacterial activity against Staphylococcus aureus MTCC 3160 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Staphylococcus aureus 0.0 mm
Antibacterial activity against Klebsiella pneumoniae MTCC 7028 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Klebsiella pneumoniae 0.0 mm
Antibacterial activity against Bacillus pumilus MTCC 2466 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Bacillus pumilus 0.0 mm
Antibacterial activity against Bacillus thuringiensis MTCC 6941 assessed as growth inhibition at 100 ug/disk after 24 hr by disk diffusion method Bacillus thuringiensis 0.0 mm
Inhibition of ROS production in human whole blood after 30 mins by luminol-based chemiluminescence assay Homo sapiens 65.1 ug.mL-1
Immunosuppressive activity in human PBMC assessed as inhibition of PHA/PMA-induced IL-2 production after 18 hrs by ELISA Homo sapiens 20.7 ug.mL-1
Immunosuppressive activity in human PBMC assessed as inhibition of PHA-induced T cell proliferation after 72 hrs by [3H]thymidine incorporation assay Homo sapiens 15.7 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL2234233
PubChem 5366988
SureChEMBL SCHEMBL657887
ZINC ZINC03898853