A theoretical biogenesis overview of diterpenes isolated from Salvia microphylla.

Establishing the reaction mechanisms involved in the biosynthesis of natural products plays an important role in phytochemistry and pharmacology. Mechanistic studies of the biogenesis of natural products have been mainly explored by means of theoretical calculations, and taking into account experimental structures of reagents and products. Using a hybrid meta density functional theory method (mPW1B95), we studied the mechanisms associated with the biogenesis of five neo-clerodanes isolated from Salvia mycrophylla. The reaction mechanisms presented here explain the formation of the five neo-clerodanes and coincides with the formulated biogenetic hypothesis. Graphical Abstract Proposed biogenesis of diterpenes isolated from Salvia microphylla.