(1R,3S,4AS,8S,8AS)-7,8-BIS(HYDROXYMETHYL)-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 VTIFJQDCHVYKFM-PKCWWXAYSA-N
Smiles C[C@H]1C[C@@H](OC(=O)\C=C\c2ccccc2)[C@]3(C)[C@@H](CO)C(=CC[C@H]3C1=C)CO
InChI
InChI=1S/C24H30O4/c1-16-13-22(28-23(27)12-9-18-7-5-4-6-8-18)24(3)20(17(16)2)11-10-19(14-25)21(24)15-26/h4-10,12,16,20-22,25-26H,2,11,13-15H2,1,3H3/b12-9+/t16-,20-,21-,22+,24-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H30O4
Molecular Weight 382.49
AlogP 3.71
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 66.76
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Phaeosphaeria nodorum
- - - - 0-0
Phytophthora infestans
- - - - -6-58
Plasmopara viticola
- - - - 4-70
Puccinia graminis f. tritici
- - - - 0-0
Zymoseptoria tritici
- - - - 0-0

Cross References

Resources Reference
ChEMBL CHEMBL2252778
CONTENTS