(1R,3S,4AS,5R,8R,8AS)-7,8-DIFORMYL-5-HYDROXY-3,8A-DIMETHYL-4-METHYLENE-1,2,3,4,4A,5,8,8A-OCTAHYDRONAPHTHALEN-1-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 OKDTYBVVAITUOQ-XRFYGIFGSA-N
Smiles C[C@H]1C[C@@H](OC(=O)\C=C\c2ccccc2)[C@]3(C)[C@@H](C=O)C(=C[C@@H](O)[C@H]3C1=C)C=O
InChI
InChI=1S/C24H26O5/c1-15-11-21(29-22(28)10-9-17-7-5-4-6-8-17)24(3)19(14-26)18(13-25)12-20(27)23(24)16(15)2/h4-10,12-15,19-21,23,27H,2,11H2,1,3H3/b10-9+/t15-,19-,20+,21+,23+,24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H26O5
Molecular Weight 394.46
AlogP 3.04
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 80.67
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Phaeosphaeria nodorum
- - - - 0-73
Phytophthora infestans
- - - - 0-100
Plasmopara viticola
- - - - 0-86
Puccinia graminis f. tritici
- - - - 0-77
Zymoseptoria tritici
- - - - 0-0

Cross References

Resources Reference
ChEMBL CHEMBL2252768
PubChem 11545661
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