The phytoconstituents of medicinal plants plays a vital role in the search for new therapeutic agents. The medicinal consideration of these compounds as a potential medicament for different acute and chronic disorders, including metabolic, oxidative stress related, and inflammatory diseases is common. Ethnobotanical importance of Canthiumcoromandelicum shows that, this plant is used as an indigenous medicine to treat wounds and diseases related to liver, kidney, spleen and blood purposes. Objective: There is onlylittlemolecular evidence explaining the pharmacological activity of Canthiumcoromandelicum. Our main goal is to findout possible novel lead compounds, using a structure-based molecular docking study. Methods: The molecular docking results were obtained, evaluated and visualized by PyRx, pymoland discovery Studio Visualizer and the pharmacokinetic properties of the top-scored compounds were predicted usingpkCSM database and swiss ADME to find their druglikeness and ADMET profiles. Results: Molecular docking results revealed that ?-sitosterol, cucurbitacin B, taraxerol, quercetin, and daucosterolare potential lead compounds on which further research can be conducted to develop new pharmaceutical formulations. Conclusion: Canthiumcoromandelicum can be employed as a lead candidate to further validate and develop drugs on account of its potential against multiple diseases