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 BRHDDEIRQPDPMG-WCBMZHEXSA-N
Smiles CC(C)(O)[C@@H]1CC[C@](C)(O1)C=C
InChI
InChI=1S/C10H18O2/c1-5-10(4)7-6-8(12-10)9(2,3)11/h5,8,11H,1,6-7H2,2-4H3/t8-,10+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O2
Molecular Weight 170.25
AlogP 1.43
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 29.46
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 12.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Colletotrichum camelliae assessed as inhibition of mycelial growth measured after 5 days of cultivation Colletotrichum camelliae 2375.0 ug.mL-1
Antifungal activity against Colletotrichum camelliae assessed as inhibition of mycelial growth at 2000 ug/mL measured after 5 days of cultivation Colletotrichum camelliae 57.4 %
Antifungal activity against Colletotrichum camelliae assessed as inhibition of mycelial growth at 1500 ug/mL measured after 5 days of cultivation Colletotrichum camelliae 48.1 %
Antifungal activity against Colletotrichum camelliae assessed as inhibition of mycelial growth at 1000 ug/mL measured after 5 days of cultivation Colletotrichum camelliae 44.4 %
Antifungal activity against Colletotrichum camelliae assessed as inhibition of mycelial growth at 500 ug/mL measured after 5 days of cultivation Colletotrichum camelliae 40.7 %
Antifungal activity against Colletotrichum camelliae assessed as inhibition of mycelial growth at 100 ug/mL measured after 5 days of cultivation Colletotrichum camelliae 37.0 %
Insecticidal activity against acaricide-susceptible female Tetranychus urticae KST (two-spotted spider mite) in kidney bean assessed as mortality in 3 cm disks measured after 24 hr exposure by vapour-phase mortality bioassay Tetranychus urticae 500.0 microg/cm3

Cross References

Resources Reference
ChEMBL CHEMBL2252947
PubChem 6432254
SureChEMBL SCHEMBL1116444
ZINC ZINC00391154