The underappreciated tropical tree AdenantheraPavnoninais being marketed as a substitute food source to satisfy the dietary requirements of both people and animals. In this study, we have isolated the novel phytochemical (17-(3-cyclopentyl propoxy)-2-methoxy-16,17-dihydro-15 - H-cyclopenta phenanthrene) from the leaf extract using chromatographic and spectroscopic methods. Further, we evaluated the anti-breast cancer activity of the isolated compound by molecular docking and ADMET approaches. The result suggests that the novel phytochemical exhibits a higher binding affinity (-35.2459 Kcal/mol)and good drug-like properties with the human oestrogen receptor than the standard drug Tamoxifen (24.2521 Kcal/mol). This study indicates that the isolated compound may behave as a potential anti-breast cancer agent by targeting thehuman oestrogen receptor.