(1'R,3S,4'S,5S,6'S)-5-(FURAN-3-YL)-4',11'-DIMETHYL-9'-OXASPIRO[OXOLANE-3,5'-TRICYCLO[6.2.2.0^{1,6}]DODECAN]-11'-ENE-2,10'-DIONE

/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 DBKVXSDHPBHJOE-AXKPKIOUSA-N
Smiles C[C@H]1CC[C@]23[C@@H](CC(OC2=O)C=C3C)[C@]14C[C@H](OC4=O)c5cocc5
InChI
InChI=1S/C20H22O5/c1-11-3-5-19-12(2)7-14(24-17(19)21)8-16(19)20(11)9-15(25-18(20)22)13-4-6-23-10-13/h4,6-7,10-11,14-16H,3,5,8-9H2,1-2H3/t11-,14?,15-,16+,19-,20-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22O5
Molecular Weight 342.39
AlogP 3.0
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 1.0
Polar Surface Area 65.73
Heavy Atoms 25.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Tenebrio molitor
- - - - 62.72

Cross References

Resources Reference
ChEMBL CHEMBL2269292
PubChem 76334049
CONTENTS