UIC-2012-058 – Dereplication database and classification system for chemical compounds, specifically from the genus Actaea

UIC Scientists have designed an automated chemical structure dereplication software capable of identifying the chemical structure of an unknown molecule from raw NMR data using dereplication and data mining principles. The dereplication tool provides information about chemical shifts of methyl groups within the triterpenoid family of molecules. This software provides a standardized model for naming the compounds based on the structure and variation to the methyl group location including members of the cycloartane triterpenes family. This database was created with the availability to expand to additional chemical series. The genus Actaea (including Cimicifuga) has been the source of almost 200 reported cycloartane triterpenes. This creates a major dereplication problem for the biological evaluation of new and known members of this class of phytochemicals, which are major ingredients/constituents of complementary and alternative medicines. This study introduces two new tools for the efficient study of triterpenes present in the Actaea plants, a genus extensively used in complementary and alternative medicine and a major source of these natural products. A new semi-systematic naming scheme links compound name to the actual chemical structure, and a rapid dereplication tool utilizes the readily available information of 1H NMR chemical shifts of methyl groups as well as an in-house database. This concept has potential to be adopted for any other class of natural products with characteristic and easily accessible chemical shift information, such as methyl groups. Nelson Grihalde grihalde@otm.uic.edu 312-996-4129

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