caa a22 4500 605513805 CHVBK 20210128100702.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00894-015-2841-8 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2841-8 A theoretical biogenesis overview of diterpenes isolated from Salvia microphylla [Elektronische Daten] [J. Posada-Salgado, Elihú Bautista, Gabriel Cuevas, Karina Martinez-Mayorga] 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 Springer-Verlag Berlin Heidelberg, 2015 Biogenesis nationallicence Clerodanes nationallicence Diterpenes nationallicence Quantum chemical calculations nationallicence Salvia nationallicence Posada-Salgado J. Instituto de Química, Universidad Nacional Autónoma de México, 04510, Mexico City, Mexico aut Bautista Elihú Instituto de Química, Universidad Nacional Autónoma de México, 04510, Mexico City, Mexico aut Cuevas Gabriel Instituto de Química, Universidad Nacional Autónoma de México, 04510, Mexico City, Mexico aut Martinez-Mayorga Karina Instituto de Química, Universidad Nacional Autónoma de México, 04510, Mexico City, Mexico aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-5 1610-2940 21:11<1 2015 21 894 https://doi.org/10.1007/s00894-015-2841-8 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2841-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Posada-Salgado J. Instituto de Química, Universidad Nacional Autónoma de México, 04510, Mexico City, Mexico aut NATIONALLICENCE 700 1- Bautista Elihú Instituto de Química, Universidad Nacional Autónoma de México, 04510, Mexico City, Mexico aut NATIONALLICENCE 700 1- Cuevas Gabriel Instituto de Química, Universidad Nacional Autónoma de México, 04510, Mexico City, Mexico aut NATIONALLICENCE 700 1- Martinez-Mayorga Karina Instituto de Química, Universidad Nacional Autónoma de México, 04510, Mexico City, Mexico aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-5 1610-2940 21:11<1 2015 21 894