(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

/static/temp/default.svg Search structure
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
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 53.99
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 31.0
Assay Description Organism Bioactivity Reference
Antifungal activity against Zymoseptoria tritici assessed as inhibition of wheat leaf spot disease on wheat cultivar Yuma at 6.25 ppm measured 24 hr post fungal inoculation relative to untreated control Zymoseptoria tritici 0.0 %
Antifungal activity against Zymoseptoria tritici assessed as inhibition of wheat leaf spot disease on wheat cultivar Yuma at 25 ppm measured 24 hr post fungal inoculation relative to untreated control Zymoseptoria tritici 0.0 %
Antifungal activity against Zymoseptoria tritici assessed as inhibition of wheat leaf spot disease on wheat cultivar Yuma at 100 ppm measured 24 hr post fungal inoculation relative to untreated control Zymoseptoria tritici 0.0 %
Antifungal activity against Puccinia graminis f. tritici assessed as inhibition of wheat stem rust disease on wheat cultivar Yuma at 6.25 ppm measured 96 hr post fungal inoculation relative to untreated control Puccinia graminis f. tritici 0.0 %
Antifungal activity against Puccinia graminis f. tritici assessed as inhibition of wheat stem rust disease on wheat cultivar Yuma at 6.25 ppm measured 24 hr post fungal inoculation relative to untreated control Puccinia graminis f. tritici 4.0 %
Antifungal activity against Puccinia graminis f. tritici assessed as inhibition of wheat stem rust disease on wheat cultivar Yuma at 25 ppm measured 96 hr post fungal inoculation relative to untreated control Puccinia graminis f. tritici 0.0 %
Antifungal activity against Puccinia graminis f. tritici assessed as inhibition of wheat stem rust disease on wheat cultivar Yuma at 100 ppm measured 96 hr post fungal inoculation relative to untreated control Puccinia graminis f. tritici 19.0 %
Antifungal activity against Puccinia graminis f. tritici assessed as inhibition of wheat stem rust disease on wheat cultivar Yuma at 25 ppm measured 24 hr post fungal inoculation relative to untreated control Puccinia graminis f. tritici 4.0 %
Antifungal activity against Puccinia graminis f. tritici assessed as inhibition of wheat stem rust disease on wheat cultivar Yuma at 100 ppm measured 24 hr post fungal inoculation relative to untreated control Puccinia graminis f. tritici 71.0 %
Antifungal activity against Plasmopara viticola assessed as inhibition of grape downy mildew disease on vines cultivar Carignane plants at 6.25 ppm measured 96 hr post fungal inoculation relative to untreated control Plasmopara viticola 0.0 %
Antifungal activity against Plasmopara viticola assessed as inhibition of grape downy mildew disease on vines cultivar Carignane plants at 6.25 ppm measured 24 hr post fungal inoculation relative to untreated control Plasmopara viticola 7.0 %
Antifungal activity against Plasmopara viticola assessed as inhibition of grape downy mildew disease on vines cultivar Carignane plants at 25 ppm measured 96 hr post fungal inoculation relative to untreated control Plasmopara viticola 23.0 %
Antifungal activity against Plasmopara viticola assessed as inhibition of grape downy mildew disease on vines cultivar Carignane plants at 25 ppm measured 24 hr post fungal inoculation relative to untreated control Plasmopara viticola 61.0 %
Antifungal activity against Plasmopara viticola assessed as inhibition of grape downy mildew disease on vines cultivar Carignane plants at 100 ppm measured 96 hr post fungal inoculation relative to untreated control Plasmopara viticola 57.0 %
Antifungal activity against Plasmopara viticola assessed as inhibition of grape downy mildew disease on vines cultivar Carignane plants at 100 ppm measured 24 hr post fungal inoculation relative to untreated control Plasmopara viticola 74.0 %
Antifungal activity against Phytophthora infestans assessed as inhibition of late tomato blight disease on tomato cultivar Rutgers plants at 6.25 ppm measured 24 hr post fungal inoculation relative to untreated control Phytophthora infestans 47.0 %
Antifungal activity against Phytophthora infestans assessed as inhibition of late tomato blight disease on tomato cultivar Rutgers plants at 6.25 ppm measured 96 hr post fungal inoculation relative to untreated control Phytophthora infestans 0.0 %
Antifungal activity against Phytophthora infestans assessed as inhibition of late tomato blight disease on tomato cultivar Rutgers plants at 25 ppm measured 96 hr post fungal inoculation relative to untreated control Phytophthora infestans 6.0 %
Antifungal activity against Phytophthora infestans assessed as inhibition of late tomato blight disease on tomato cultivar Rutgers plants at 25 ppm measured 24 hr post fungal inoculation relative to untreated control Phytophthora infestans 78.0 %
Antifungal activity against Phytophthora infestans assessed as inhibition of late tomato blight disease on tomato cultivar Rutgers plants at 100 ppm measured 24 hr post fungal inoculation relative to untreated control Phytophthora infestans 99.0 %
Antifungal activity against Phytophthora infestans assessed as inhibition of late tomato blight disease on tomato cultivar Rutgers plants at 100 ppm measured 96 hr post fungal inoculation relative to untreated control Phytophthora infestans 14.0 %
Antifungal activity against Phaeosphaeria nodorum assessed as inhibition of glume blotch disease on wheat cultivar Yuma plants at 6.25 ppm measured 24 hr post fungal inoculation relative to untreated control Phaeosphaeria nodorum 0.0 %
Antifungal activity against Phaeosphaeria nodorum assessed as inhibition of glume blotch disease on wheat cultivar Yuma plants at 25 ppm measured 24 hr post fungal inoculation relative to untreated control Phaeosphaeria nodorum 0.0 %
Antifungal activity against Phaeosphaeria nodorum assessed as inhibition of glume blotch disease on wheat cultivar Yuma plants at 100 ppm measured 24 hr post fungal inoculation relative to untreated control Phaeosphaeria nodorum 20.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2252772
PubChem 11626008
CONTENTS