After isolation and identification of natural molecule from oil, the structure of the molecule was drawn with Avogadro 1.2 . Optimization of the geometry was carried out automatically. For oral toxicity, cytotoxicity and stress response calculations, ProTox-II was used . The protein structures of experimental enzyme acetylcholinesterase were obtained from the online protein data bank database system (1EEA). A quantitative structureactivity relationship model was used to predict the potential hERG blockage or Ether-à-go-go gene .The online system is the preferred choice for the author to determine the blood brain barrier , remove unwanted with the help of Chimera 1.13.1 . Online molecular docking server were used for study ligand enzyme binding.