(1R,4AS,6S,8R,8AS)-8-METHOXY-6,8A-DIMETHYL-5-METHYLENE-1,4,4A,5,6,7,8,8A-OCTAHYDRONAPHTHALENE-1,2-DICARBALDEHYDE

/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 YXWNFPZXEUKCBB-AFWDSHEPSA-N
Smiles CO[C@@H]1C[C@H](C)C(=C)[C@@H]2CC=C(C=O)[C@H](C=O)[C@@]12C
InChI
InChI=1S/C16H22O3/c1-10-7-15(19-4)16(3)13(11(10)2)6-5-12(8-17)14(16)9-18/h5,8-10,13-15H,2,6-7H2,1,3-4H3/t10-,13-,14-,15+,16-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H22O3
Molecular Weight 262.34
AlogP 1.98
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 43.37
Heavy Atoms 19.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Phaeosphaeria nodorum
- - - - 20-20
Phytophthora infestans
- - - - 3-98
Plasmopara viticola
- - - - 9-70
Puccinia graminis f. tritici
- - - - 0-21
Zymoseptoria tritici
- - - - 0-0

Cross References

Resources Reference
ChEMBL CHEMBL2252771
PubChem 11557991
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