((1R,4AS,5S,6R,8S,8AR)-8-ACETOXY-5-(2-(FURAN-3-YL)-2-OXOETHYL)-5,6-DIMETHYLOCTAHYDRO-2H-SPIRO[NAPHTHALENE-1,2'-OXIRANE]-8A-YL)METHYL 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 IOECIIBWFPLDLN-VFDDYZJWSA-N
Smiles C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@@H](CCC[C@]23CO3)[C@@]1(C)CC(=O)c4cocc4
InChI
InChI=1S/C24H32O7/c1-15-10-21(31-17(3)26)24(14-29-16(2)25)20(6-5-8-23(24)13-30-23)22(15,4)11-19(27)18-7-9-28-12-18/h7,9,12,15,20-21H,5-6,8,10-11,13-14H2,1-4H3/t15-,20+,21+,22+,23+,24+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H32O7
Molecular Weight 432.51
AlogP 2.3
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 8.0
Polar Surface Area 95.34
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tenebrio molitor
- - - - 57.96

Cross References

Resources Reference
ChEMBL CHEMBL2269300
PubChem 76326788
CONTENTS