ENDO-9ALPHA,11ALPHA-DIETHYL-2,6-DIMETHYL-12-OXATRICYCLO-[6.3.1.03,8]DODEC-2-EN-10-ONE

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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 XNSZTEIILNYBCB-RNVMNIHUSA-N
Smiles CC[C@H]1[C@@H]2O[C@@]3(CC(C)CCC3=C2C)[C@H](CC)C1=O
InChI
InChI=1S/C17H26O2/c1-5-12-15(18)13(6-2)17-9-10(3)7-8-14(17)11(4)16(12)19-17/h10,12-13,16H,5-9H2,1-4H3/t10?,12-,13-,16-,17+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H26O2
Molecular Weight 262.39
AlogP 3.95
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Heavy Atoms 19.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cucumis sativus
- - - - 34.6-96
Ipomoea grandifolia
- - - - 61.8-85.3
Sorghum bicolor
- - - - 9.3-93
Urochloa decumbens
- - - - 75.3-85.5

Cross References

Resources Reference
ChEMBL CHEMBL2251708
PubChem 76308251
CONTENTS