Cheminformatics Exploration of Structural Physicochemical Properties, Molecular Fingerprinting, and Diversity of the Chemical Space of Compounds from Betel Nut ( L.).

In this work, the characterization and diversity of 347 compounds from betel nut ( L.) were analyzed for the first time. The dataset of compounds from betel nut (BNC) was compared to compounds from food. They were analyzed in terms of physicochemical properties, scaffold diversity, molecular fingerprints, and global diversity. Approximately 48% of compounds in the BNC confirm Lipinski's and Pfizer's rules. The pharmacological and toxicological properties of edible betel nut were evaluated based on their composition. This work applied the research methods of cheminformatics to food science, and it provided theoretical support and data for betel nut pharmacological research, development of betel nut-related novel medication, and healthy products.