Ontology highlight
ABSTRACT:
SUBMITTER: Quesadas-Rojas M
PROVIDER: S-EPMC6273858 | biostudies-other | 2016 Nov
REPOSITORIES: biostudies-other
Molecules (Basel, Switzerland) 20161117 11
The biogenetic origin of triterpene dimers from the Celastraceae family has been proposed as assisted hetero-Diels-Alder reaction (HDA). In this work, computational calculation of HDA between natural quinonemethides (tingenone and isopristimerol) and hypothetical orthoquinones has been performed at the M06-2X/6-31G(d) level of theory. We have located all the HDA transition states supporting the biogenetic route via HDA cycloadditions. We found that all reactions take place through a concerted in ...[more]