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 WIHKAOUSEUGLJZ-JTQLQIEISA-N
Smiles CCC[C@@H](CC1=C(CO)C(=CC(=O)O1)OC)OC(=O)C
InChI
InChI=1S/C14H20O6/c1-4-5-10(19-9(2)16)6-13-11(8-15)12(18-3)7-14(17)20-13/h7,10,15H,4-6,8H2,1-3H3/t10-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H20O6
Molecular Weight 284.31
AlogP 0.79
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 82.06
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Phytophthora infestans by agar diffusion test Phytophthora infestans 0.0 mm
Antifungal activity against Zymoseptoria tritici by agar diffusion test Zymoseptoria tritici 0.0 mm
Antifungal activity against Magnaporthe oryzae by agar diffusion test Magnaporthe oryzae 0.0 mm
Antifungal activity against Botryotinia fuckeliana by agar diffusion test Botryotinia fuckeliana 0.0 mm
Antifungal activity against Microbotryum violaceum by agar diffusion test Microbotryum violaceum 0.0 mm
Antialgal activity against 'Chlorella' fusca by agar diffusion test Chlorella fusca 10.0 mm
Antimicrobial activity against Escherichia coli by agar diffusion test Escherichia coli 10.0 mm
Antimicrobial activity against Bacillus megaterium by agar diffusion test Bacillus megaterium 9.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL2288014
PubChem 76309266