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 RHNJEHPJRCIZHR-UHFFFAOYSA-N
Smiles CCCCOCCOCCOCc1cc2OCCc2cc1CCC
InChI
InChI=1S/C20H32O4/c1-3-5-8-21-10-11-22-12-13-23-16-19-15-20-18(7-9-24-20)14-17(19)6-4-2/h14-15H,3-13,16H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H32O4
Molecular Weight 336.47
AlogP 4.16
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 13.0
Polar Surface Area 36.92
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 24.0
Assay Description Organism Bioactivity Reference
Inhibition of B-type Bemisia tabaci (sweet potato whitefly) oxidase-mediated O-deethylation using 18 uM of 7-ethoxycoumarin as substrate assessed as residual activity after 10 min relative to control Bemisia tabaci 42.0 %
Inhibition of B-type Bemisia tabaci (sweet potato whitefly) oxidase-mediated O-deethylation using 285 uM of 7-ethoxycoumarin as substrate assessed as residual activity after 120 min relative to control Bemisia tabaci 82.0 %
Inhibition of B-type Bemisia tabaci (sweet potato whitefly) oxidase-mediated O-deethylation using 285 uM of 7-ethoxycoumarin as substrate assessed as residual activity after 10 min relative to control Bemisia tabaci 78.0 %
Reversible inhibition of B-type Bemisia tabaci (sweet potato whitefly) esterase using 1-naphthyl butyrate as substrate after 10 to 120 min Bemisia tabaci None
Inhibition of B-type Bemisia tabaci (sweet potato whitefly) esterase using 31.25 uM of 1-naphthyl butyrate as substrate after 120 min Bemisia tabaci 4800.0 nM
Non-competitive inhibition of B-type Bemisia tabaci (sweet potato whitefly) esterase using 1-naphthyl butyrate as substrate after 10 to 120 min Bemisia tabaci None
Inhibition of B-type Bemisia tabaci (sweet potato whitefly) esterase using 500 uM of 1-naphthyl butyrate as substrate after 120 min Bemisia tabaci 5400.0 nM
Inhibition of B-type Bemisia tabaci (sweet potato whitefly) esterase using 500 uM of 1-naphthyl butyrate as substrate after 10 min Bemisia tabaci 6500.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2289724
PubChem 76327514