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

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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 ZMBQTUOUZGMUDO-JEQLIRSJSA-N
Smiles CO[C@@H]1O[C@H](OC)C2=CC[C@H]3C(=C)[C@@H](C)C[C@@H](OC(=O)\C=C\c4ccccc4)[C@]3(C)[C@@H]12
InChI
InChI=1S/C26H32O5/c1-16-15-21(30-22(27)14-11-18-9-7-6-8-10-18)26(3)20(17(16)2)13-12-19-23(26)25(29-5)31-24(19)28-4/h6-12,14,16,20-21,23-25H,2,13,15H2,1,3-5H3/b14-11+/t16-,20-,21+,23+,24-,25+,26+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H32O5
Molecular Weight 424.53
AlogP 4.48
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 53.99
Heavy Atoms 31.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Phaeosphaeria nodorum
- - - - 0-20
Phytophthora infestans
- - - - 0-99
Plasmopara viticola
- - - - 0-74
Puccinia graminis f. tritici
- - - - 0-71
Zymoseptoria tritici
- - - - 0-0

Cross References

Resources Reference
ChEMBL CHEMBL2252772
PubChem 11626008
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