(E)-2-(2-ACETOXYETHYLIDENE)-4-((4AR,5S,6R,8AR)-5,6,8A-TRIMETHYLOCTAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-5-YL)BUTANE-1,3-DIYL DIACETATE

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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 RWPGHNGOXXPBCL-COJLEWICSA-N
Smiles C[C@@H]1CC[C@]2(C)[C@H](CCCC23CO3)[C@@]1(C)CC(OC(=O)C)\C(=C\COC(=O)C)\COC(=O)C
InChI
InChI=1S/C26H40O7/c1-17-9-12-25(6)23(8-7-11-26(25)16-32-26)24(17,5)14-22(33-20(4)29)21(15-31-19(3)28)10-13-30-18(2)27/h10,17,22-23H,7-9,11-16H2,1-6H3/b21-10+/t17-,22?,23-,24+,25-,26?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H40O7
Molecular Weight 464.59
AlogP 3.36
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 11.0
Polar Surface Area 91.43
Heavy Atoms 33.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Leptinotarsa decemlineata
- - - - 40.7-96.6
Myzus persicae
- - - - 26.3
Spodoptera littoralis
- - - - 17.9

Cross References

Resources Reference
ChEMBL CHEMBL2269835
PubChem 76323249
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