CoMFA study of jolkinolides.

(A) The structure of the 19-BJB. The common substructure used for alignment was marked as red part. (B) Superposition of the 33 derivatives of jolkinolides onto the alignment hypothesis. Contour maps of the CoMFA were established using PLS analysis. 19-BJB (stick model) was chosen as a reference to depict the field region. (C) Contour map of the steric field. Green areas showed the favored steric interactions from the ligands, and the yellow areas showed the disfavored steric contributions. (D) Contour maps of the electrostatic field. Blue areas presented the favored electrostatic regions. Red areas showed the disfavored electrostatic regions.