(2R,4'AS,5'R,5'R,6'R,8'S,8'AR)-8'-(ACETYLOXY)-5'-(2,5-DIMETHOXY-2,5-DIHYDROFURAN-3-YL)-6'-METHYL-2'-OXO-OCTAHYDRODISPIRO[OXIRANE-2,1'-NAPHTHALENE-5',3'-OXOLANE]-8'A-YLMETHYL 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 ZMJIAMAFTSVQKN-GEMWXSCSSA-N
Smiles COC1OC(OC)C(=C1)[C@H]2C[C@]3([C@H](C)C[C@H](OC(=O)C)[C@]4(COC(=O)C)[C@@H]3CCC[C@]45CO5)C(=O)O2
InChI
InChI=1S/C26H36O10/c1-14-9-20(34-16(3)28)26(13-32-15(2)27)19(7-6-8-24(26)12-33-24)25(14)11-18(35-23(25)29)17-10-21(30-4)36-22(17)31-5/h10,14,18-22H,6-9,11-13H2,1-5H3/t14-,18-,19-,20+,21?,22?,24+,25-,26+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H36O10
Molecular Weight 508.56
AlogP 1.42
Hydrogen Bond Acceptor 10.0
Number of Rotational Bond 8.0
Polar Surface Area 119.12
Heavy Atoms 36.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tenebrio molitor
- - - - 47.3

Cross References

Resources Reference
ChEMBL CHEMBL2269290
PubChem 76319606
CONTENTS