(1R,3S,5S,5AS,7S,9R,9AS,9BR)-1,3,5-TRIMETHOXY-7,9A-DIMETHYL-6-METHYLENE-1,3,5,5A,6,7,8,9,9A,9B-DECAHYDRONAPHTHO[2,1-C]FURAN-9-OL

/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 WWKLNYZIVVPDBN-JOLFBPBZSA-N
Smiles CO[C@@H]1O[C@H](OC)C2=C[C@H](OC)[C@H]3C(=C)[C@@H](C)C[C@@H](O)[C@]3(C)[C@@H]12
InChI
InChI=1S/C18H28O5/c1-9-7-13(19)18(3)14(10(9)2)12(20-4)8-11-15(18)17(22-6)23-16(11)21-5/h8-9,12-17,19H,2,7H2,1,3-6H3/t9-,12-,13+,14+,15+,16-,17+,18-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H28O5
Molecular Weight 324.41
AlogP 1.35
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 57.15
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 23.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Phaeosphaeria nodorum
- - - - 0
Phytophthora infestans
- - - - 0
Plasmopara viticola
- - - - 0
Puccinia graminis f. tritici
- - - - 0
Zymoseptoria tritici
- - - - 0

Cross References

Resources Reference
ChEMBL CHEMBL2252777
PubChem 11551567
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