Molecule Category Free-form
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 GLWPLQBQHWYKRK-CYBMUJFWSA-N
Smiles COc1cc2OC(=O)C=Cc2c(OC)c1C[C@@H](O)C(C)(C)O
InChI
InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3/t13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H20O6
Molecular Weight 308.33
AlogP 1.66
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 85.22
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 22.0
Assay Description Organism Bioactivity Reference
Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 20 min prior to substrate addition measured after 20 min by Ellman's method Homo sapiens None
Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate at 0.1 mg/ml incubated for 20 min prior to substrate addition measured after 20 min by Ellman's method Homo sapiens 33.9 %

Cross References

Resources Reference
ChEMBL CHEMBL2236569
PubChem 160485
ZINC ZINC05357388