(1R,4AS,5S,6R,8S,8AR)-5-((S)-2-ACETOXY-2-(FURAN-3-YL)ETHYL)-8A-(ACETOXYMETHYL)-5,6-DIMETHYLOCTAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-8-YL ACETATE

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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 JVBODUSYGBBWQS-VXEULBPGSA-N
Smiles C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@@H](CCC[C@]23CO3)[C@@]1(C)C[C@H](OC(=O)C)c4cocc4
InChI
InChI=1S/C26H36O8/c1-16-11-23(34-19(4)29)26(15-31-17(2)27)22(7-6-9-25(26)14-32-25)24(16,5)12-21(33-18(3)28)20-8-10-30-13-20/h8,10,13,16,21-23H,6-7,9,11-12,14-15H2,1-5H3/t16-,21+,22+,23+,24+,25+,26+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H36O8
Molecular Weight 476.56
AlogP 2.57
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 10.0
Polar Surface Area 104.57
Heavy Atoms 34.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tenebrio molitor
- - - - 31.45

Cross References

Resources Reference
ChEMBL CHEMBL2269301
PubChem 76326789
CONTENTS