Agriculture and Food Chemistry

Classifying Natural Products from Plants, Fungi or Bacteria using the COCONUT Database and Machine Learning



Natural products (NPs) represent one of the most important resources for discovering new drugs. Here we asked whether NP origin can be assigned from their molecular structure in a subset of 60,171 NPs in the recently reported Collection of Open Natural Products (COCONUT) database assigned to plants, fungi, or bacteria. Visualizing this subset in an interactive tree-map (TMAP) calculated using MAP4 (MinHashed atom pair fingerprint) clustered NPs according to their assigned origin (, and a support vector machine (SVM) trained with MAP4 correctly assigned the origin for 94% of plant, 89% of fungal, and 89% of bacterial NPs in this subset. An online tool based on an SVM trained with the entire subset correctly assigned the origin of further NPs with similar performance ( Origin information might be useful when searching for biosynthetic genes of NPs isolated from plants but produced by endophytic microorganisms.

Version notes

v2 has a slightly reworded title, a new version of the TMAP color-coded with color-blind compatible colors, and an extended list of origin assignment of newly reported NPs


Thumbnail image of COCONUTTMAPv2.pdf

Supplementary weblinks

interactive TMAP of natural products
the map visualizes natural products by similarity, structural types and origin
NP classifier
a webpage to assign the origin of natural products