Preprint Communication Version 1 Preserved in Portico This version is not peer-reviewed

Taxonomy-focused Natural Product Databases for Carbon-13 NMR-based Dereplication

Version 1 : Received: 27 May 2021 / Approved: 28 May 2021 / Online: 28 May 2021 (12:59:37 CEST)

How to cite: Nuzillard, J. Taxonomy-focused Natural Product Databases for Carbon-13 NMR-based Dereplication. Preprints 2021, 2021050701 (doi: 10.20944/preprints202105.0701.v1). Nuzillard, J. Taxonomy-focused Natural Product Databases for Carbon-13 NMR-based Dereplication. Preprints 2021, 2021050701 (doi: 10.20944/preprints202105.0701.v1).

Abstract

The recent revival of the study of organic natural products as renewable sources of medicinal drugs, cosmetics, dyes, and materials motivated the creation of general-purpose structural databases. Dereplication, the efficient identification of already reported compounds, relies on the grouping of structural, taxonomic and spectroscopic databases that focus on a particular taxon (species, genus, family, order…). A set of freely available python scripts, CNMRPredict, is proposed for the quick supplementation of taxon-oriented search results from the LOTUS database (lotus.naturalproducts.net) with predicted carbon-13 NMR data from the ACD/Labs (acdlabs.com) CNMR predictor and DB software to provide easily searchable databases. The database construction process is illustrated using Brassica rapa as taxon example.

Supplementary and Associated Material

Subject Areas

Natural products; databases; dereplication; taxonomy; NMR

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