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-PSASIEDQSA-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-/m1/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 %

Cross References

Resources Reference
ChEMBL CHEMBL2252948
PubChem 6428573
SureChEMBL SCHEMBL111540
ZINC ZINC00391156