Chemoinformatic characterization of NAPROC-13: A database for natural product 13C-RMN dereplication

07 May 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Natural products (NPs) are secondary metabolites of natural origin with broad applications across various human activities, particularly discovering bioactive compounds. Structural elucidation of new NPs entails significant cost and effort. On the other hand, the dereplication of known compounds is crucial for the early exclusion of irrelevant compounds in contemporary pharmaceutical research. NAPROC-13 stands out as a publicly accessible database, providing structural and 13C NMR spectroscopic information for over 25,000 compounds, rendering it a pivotal resource in natural product (NP) research, favoring open science. This study seeks to quantitatively analyze the chemical content, structural diversity, and chemical space coverage of NPs within NAPROC-13, compared to FDA-approved drugs and a very diverse subset of NPs, UNPD-A. Findings indicated that NPs in NAPROC-13 exhibit comparable properties to those in UNPD-A, albeit showcasing a notably diverse array of structural content, scaffolds, ring systems of pharmaceutical interest, and molecular fragments. NAPROC-13 covers a specific region of the chemical multiverse regarding physicochemical properties and a region as broad as UNPD-A in terms of structural features represented by fingerprints.


chemical multiverse
chemical space
molecular diversity
natural products
open science

Supplementary materials

Supplementary figures and tables
Additional results of the chemoinformatic analysis of NAPROC-13.

Supplementary weblinks


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