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 CFGAXJGTRRBMTC-UTTVJGTNSA-N
Smiles CC(C)\C=C\c1c(O)cc(\C=C\C2=CC(=O)OC2CC(=O)O)cc1O
InChI
InChI=1S/C19H20O6/c1-11(2)3-6-14-15(20)7-12(8-16(14)21)4-5-13-9-19(24)25-17(13)10-18(22)23/h3-9,11,17,20-21H,10H2,1-2H3,(H,22,23)/b5-4+,6-3+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20O6
Molecular Weight 344.36
AlogP 3.27
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 104.06
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 25.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition after 72 hr by NCCLS M27-A broth microdilution method Botryotinia fuckeliana None
Antifungal activity against Botryotinia fuckeliana assessed as growth inhibition after 48 hr by NCCLS M27-A broth microdilution method Botryotinia fuckeliana None
Antifungal activity against Phomopsis obscurans assessed as growth inhibition after 120 hr by NCCLS M27-A broth microdilution method Phomopsis obscurans None
Antifungal activity against Phomopsis obscurans assessed as growth inhibition after 144 hr by NCCLS M27-A broth microdilution method Phomopsis obscurans None
Octanol-water partition coefficient, log P of the compound by HPLC analysis None 2.59

Cross References

Resources Reference
ChEMBL CHEMBL2230265
PubChem 76315085