Tech ID
DF061
Campus
Chicago
Primary Inventors
Feng Qiu
Dr. Guido Pauli
IPP Title
Automated Structure Dereplication of Natural Products Including Triterpenoids
Marketing Title
Dereplication database and classification system for chemical compounds, specifically from the
genus Actaea
Technology Overview
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
capability to expand to additional chemical series.
Description / Details
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.
Application Bullets
 allows rapid identification of ~150 known triterpenes and facilitates elucidation of new
compounds
 tool utilizes the H NMR chemical shift of methyl groups and has potential to be applicable to
other complex natural products
 the combination of CBTs, H NMR deconvolution method and characteristic H NMR signals even
enables the dereplication of Actaea triterpenes in residually complex samples of semi-purified
triterpenes
Benefit Bullets
 Compared with other data mining methods, e.g., PCA analysis, this method is more
straightforward, simple to understand and interpret.

The CBT model can be easily implemented in procedural computer algorithm such as VBA code.
Patent Information
US Provisional Application Filed
Publications
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