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 UUPABTWOCOGHSN-UHFFFAOYSA-N
Smiles CC(C(=O)C(C)c1cccc(Oc2ccccc2)c1)C(=O)N3CCCC3
InChI
InChI=1S/C22H25NO3/c1-16(21(24)17(2)22(25)23-13-6-7-14-23)18-9-8-12-20(15-18)26-19-10-4-3-5-11-19/h3-5,8-12,15-17H,6-7,13-14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25NO3
Molecular Weight 351.44
AlogP 4.14
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 46.61
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 26.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Oncopeltus fasciatus third-instar nymphs reared on diet based on sunflower seeds assessed as insect mortality at 5 to 10 ug/cm2 relative to untreated control Oncopeltus fasciatus None
Fungicidal activity against Hypocrea rufa CECT 2423 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Hypocrea rufa 30.7 %
Fungicidal activity against Penicillium italicum CECT 2294 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Penicillium italicum 22.2 %
Fungicidal activity against Aspergillus parasiticus CECT 2681 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Aspergillus parasiticus 27.9 %
Fungicidal activity against Phytophthora citrophthora assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Phytophthora citrophthora 25.9 %
Fungicidal activity against Verticillium dahliae CCM 269 assessed as inhibition of radial mycelial growth at 100 ug/mL after 6 days Verticillium dahliae 19.0 %
Fungicidal activity against Alternaria tenuis CECT 2662 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Alternaria tenuis 39.5 %
Fungicidal activity against Trichothecium roseum CECT 2410 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Trichothecium roseum 46.6 %
Fungicidal activity against Colletotrichum coccodes CCM 327 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Colletotrichum coccodes 37.6 %
Fungicidal activity against Colletotrichum gloeosporioides CECT 2859 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Colletotrichum gloeosporioides 41.4 %
Fungicidal activity against Galactomyces geotrichum CCM 245 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Galactomyces geotrichum 12.3 %
Fungicidal activity against Fusarium oxysporum f. sp. niveum CCM 259 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Fusarium oxysporum f. sp. niveum 17.4 %
Fungicidal activity against Fusarium oxysporum f. sp. gladioli CCM 233 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Fusarium oxysporum f. sp. gladioli 23.1 %
Fungicidal activity against Fusarium culmorum CCM 172 assessed as inhibition of radial mycelial growth at 100 ug/mL after 4 days Fusarium culmorum 23.5 %

Cross References

Resources Reference
ChEMBL CHEMBL2269844
PubChem 11792256