(Z)-3-(2-((1S,4AR,5S,6R,8AR)-5,6,8A-TRIMETHYLOCTAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-5-YL)ETHYLIDENE)TETRAHYDROFURAN-2,5-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 PUYSRPOTFNSFGW-VKVNOSBOSA-N
Smiles C[C@@H]1CC[C@]2(C)[C@H](CCC[C@@]23CO3)[C@@]1(C)C\C=C/4\CC(OC(=O)C)OC4OC(=O)C
InChI
InChI=1S/C24H36O6/c1-15-8-12-23(5)19(7-6-10-24(23)14-27-24)22(15,4)11-9-18-13-20(28-16(2)25)30-21(18)29-17(3)26/h9,15,19-21H,6-8,10-14H2,1-5H3/b18-9-/t15-,19-,20?,21?,22+,23-,24-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H36O6
Molecular Weight 420.54
AlogP 3.78
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 74.36
Heavy Atoms 30.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Leptinotarsa decemlineata
- - - - 73.3-91.2
Spodoptera littoralis
- - - - 73.9

Cross References

Resources Reference
ChEMBL CHEMBL2269834
PubChem 21728980
CONTENTS