(2R,2'S,4'AS,5'R,5'R,6'R,8'S,8'AR)-2',8'-BIS(ACETYLOXY)-5'-(FURAN-3-YL)-6'-METHYL-2'-OXO-OCTAHYDRODISPIRO[OXIRANE-2,1'-NAPHTHALENE-5',3'-OXOLANE]-8'A-YLMETHYL ACETATE

/static/temp/default.svg Search structure
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 RCVVNRBNRKRZGL-BMQMGEQGSA-N
Smiles C[C@@H]1C[C@H](OC(=O)C)[C@]2(COC(=O)C)[C@H](CC[C@H](OC(=O)C)[C@]23CO3)[C@@]14C[C@@H](OC4=O)c5cocc5
InChI
InChI=1S/C26H32O10/c1-14-9-22(35-17(4)29)25(12-32-15(2)27)20(5-6-21(34-16(3)28)26(25)13-33-26)24(14)10-19(36-23(24)30)18-7-8-31-11-18/h7-8,11,14,19-22H,5-6,9-10,12-13H2,1-4H3/t14-,19-,20-,21+,22+,24-,25+,26-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H32O10
Molecular Weight 504.53
AlogP 1.33
Hydrogen Bond Acceptor 9.0
Number of Rotational Bond 8.0
Polar Surface Area 130.87
Heavy Atoms 36.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tenebrio molitor
- - - - 30.63

Cross References

Resources Reference
ChEMBL CHEMBL2269291
PubChem 45033618
CONTENTS