(E)-2-(1-HYDROXY-2-((1S,2R,4AR,8AR)-1,2,4A-TRIMETHYL-5-METHYLENEDECAHYDRONAPHTHALEN-1-YL)ETHYL)BUT-2-ENE-1,4-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 KNUQLEMGQJTBTH-XIMXKSKYSA-N
Smiles C[C@@H]1CC[C@]2(C)[C@H](CCCC2=C)[C@@]1(C)CC(O)\C(=C\COC(=O)C)\COC(=O)C
InChI
InChI=1S/C24H38O5/c1-16-8-7-9-22-23(16,5)12-10-17(2)24(22,6)14-21(27)20(15-29-19(4)26)11-13-28-18(3)25/h11,17,21-22,27H,1,7-10,12-15H2,2-6H3/b20-11+/t17-,21?,22+,23+,24+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H38O5
Molecular Weight 406.56
AlogP 4.05
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 72.83
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Leptinotarsa decemlineata
- - - - 22.6-61.4
Myzus persicae
- - - - 48.2
Spodoptera littoralis
- - - - 42.5

Cross References

Resources Reference
ChEMBL CHEMBL2269832
PubChem 76312405
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