(E)-2-(2-ACETOXYETHYLIDENE)-4-((1S,2R,4AR,8AR)-5-HYDROXY-5-(HYDROXYMETHYL)-1,2,4A-TRIMETHYLDECAHYDRONAPHTHALEN-1-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 PWSPNYARWLOBKT-COJLEWICSA-N
Smiles C[C@@H]1CC[C@]2(C)[C@H](CCCC2(O)CO)[C@@]1(C)CC(OC(=O)C)\C(=C\COC(=O)C)\COC(=O)C
InChI
InChI=1S/C26H42O8/c1-17-9-12-25(6)23(8-7-11-26(25,31)16-27)24(17,5)14-22(34-20(4)30)21(15-33-19(3)29)10-13-32-18(2)28/h10,17,22-23,27,31H,7-9,11-16H2,1-6H3/b21-10+/t17-,22?,23-,24+,25-,26?/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H42O8
Molecular Weight 482.61
AlogP 2.59
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 12.0
Polar Surface Area 119.36
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Leptinotarsa decemlineata
- - - - 86.5-97.1
Spodoptera littoralis
- - - - 32.6

Cross References

Resources Reference
ChEMBL CHEMBL2269836
PubChem 76330496
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