Targeted and Untargeted Metabolomics and Pharmacological Potential of Endemic Stachys sparsipilosa R. Bhattacharjee & Hub.-Mor

Species of the genus Stachys (Lamiaceae) are recognized for their ethnobotanical importance and chemical diversity. In this study, the essential oil (EOS) and solvent extracts of the endemic species Stachys sparsipilosa were investigated using integrated GC–MS and LC–ESI–QTOF/MS approaches. GC–MS analysis showed that identified constituents accounted for 94.62% of the total oil, with caryophyllene oxide, kauran-16-ol, and cubebol as major components. Targeted LC–MS analysis quantified prominent phenolic compounds, including chlorogenic acid, rutin, and hesperidin, while untargeted metabolomics tentatively annotated 168 metabolites belonging to phenolics, terpenoids, and other classes. Antioxidant capacity was evaluated using complementary in vitro assays, and enzyme inhibitory activities against α-amylase, α-glucosidase, tyrosinase, acetylcholinesterase, and butyrylcholinesterase were assessed in comparison with standard inhibitors. The extracts demonstrated measurable but generally moderate activities relative to the corresponding positive controls. The essential oil exhibited moderate, non-selective cytotoxic effects at relatively high concentrations, whereas solvent extracts showed limited activity within the tested range. Molecular docking analyses were performed as supportive tools to explore possible enzyme–ligand interactions. Overall, S. sparsipilosa displays a chemically diverse metabolite profile associated with composition-dependent bioactivities, providing a basis for further mechanistic and in vivo studies.