Figure 1
The dependence of experimental Ep1 (pH = 7) on , calculated using the PM6 method, for 14 flavonoids from (1). Empty circle represents of hesperetin calculated using methoxy group planar with the B ring plane [as in (1)]. When the methoxy group was set orthogonally to the B ring plane (filled circle), the of hesperetin fit the regression model, yielding R2=0.930, SE=0.053, and SEcv=0.069
Figure 2
The dependence of experimental relative AA mean on , calculated using the PM6 method for the set of 14 flavonoids from (1). Empty circle represents of hesperetin calculated using methoxy group planar with the B ring plane [as in (1)]. When the methoxy group was set orthogonally to the B ring plane (filled circle), the of hesperetin fit the regression model well, yielding R2=0.942, SE=0.059, and SEcv=0.073 (after exclusion of quercetin)