4'-METHOXYCHALCONE

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UNII BM45N45FIZ
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 KJHHAPASNNVTSN-KPKJPENVSA-N
Smiles COc1ccc(cc1)C(=O)\C=C\c2ccccc2
InChI
InChI=1S/C16H14O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12H,1H3/b12-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14O2
Molecular Weight 238.28
AlogP 3.69
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 26.3
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Anti-inflammatory activity in Rattus norvegicus Wistar (rat) assessed as inhibition of carrageenan-induced paw edema at 160 mg/kg, po administered 30 min prior to carrageenan challenge measured at 4 hr relative to control Rattus norvegicus 69.79 %
Analgesic activity in Mus musculus Swiss albino (mouse) assessed as inhibition of acetic acid-induced writhing at 160 mg/kg, po administered 30 min prior challenge measured after 5 min of challenge for next 30 min relative to control Mus musculus 25.69 %
Toxicity in Mus musculus Swiss albino (mouse) assessed as mortality at 500 to 2000 mg/kg, po measured after 14 days Mus musculus None
Toxicity in Mus musculus Swiss albino (mouse) assessed as changes in behavioral pattern at 500 to 2000 mg/kg, po measured after 14 days Mus musculus None
Toxicity in Mus musculus Swiss albino (mouse) assessed as abnormal changes in eyes at 500 to 2000 mg/kg, po measured after 14 days Mus musculus None
Toxicity in Mus musculus Swiss albino (mouse) assessed as abnormal changes in fur at 500 to 2000 mg/kg, po measured after 14 days Mus musculus None
Toxicity in Mus musculus Swiss albino (mouse) assessed as abnormal changes in skin at 500 to 2000 mg/kg, po measured after 14 days Mus musculus None
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 1369.0 ug.mL-1
Antifungal activity against Athelia rolfsii ITCC 6181 by food poisoning method Athelia rolfsii 628.0 ug.mL-1
Antioxidant activity assessed as DPPH free radical scavenging activity after 20 min by UV-Vis spectrophotometric analysis None 1.33 %
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

Cross References

Resources Reference
ChEMBL CHEMBL34398
FDA SRS BM45N45FIZ
PubChem 641818
SureChEMBL SCHEMBL521905
ZINC ZINC04175546
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