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Nature is the immense source of chemical compounds or substances usually acknowledged as natural products. Plants are the considerable source of an inestimable diversity of natural products with manifold chemical structures and functionalities. These natural compounds have various healthcare benefits and are commonly termed as the primary metabolites (PPMs) and secondary metabolites (PSMs). Biogenically, there are basically four main classes of secondary metabolites: phenolics and polyphenolics, terpenes, nitrogen-containing alkaloids, and sulfur-containing compounds. The functional groups and other structural features present in a molecule are accountable for delivering a variety of characteristics including therapeutic applications and the solubility and stability of the molecules. The structural features of compounds useful to understand the relations between their molecular structures and biological …