Neolamarckia kadamba is a mythological tree that is deeply rooted in Hindu and Tamil literature. This study investigates the potential phytoestrogenic properties of Neolamarkia kadamba through Insilico approaches. The study was based on the structural analysis of the compounds present in the plant. Computational screening was done to assess the potential of the compounds to act as phytoestrogens. The study was based on the use of 3D structure molecules of the compounds and the docking through the use of the software packages AutoDock Vina tool. The molecular docking results of all the compounds with the Estrogen Receptor beta (ER B) indicate that some of the compound in kadamba tree were partial agonist of the receptor with docking scores more than −7. In this study, performed docking of almost all components of Neolamarckia kadamba with estrogen receptors, mainly from sapwood, leaf, stem, bark, root, etc. Based on the affinity and docking score, a few compounds were selected for further analysis due to their high affinity with the estrogen receptor. Docking scores for each compound were evaluated, compounds genistin, afzelin, prunetin, apigenin, naringenin, ursolic acid and kaempferol were found to have more than −7 docking scores, suggesting their potential to act as phytoestrogens. The results show that these compounds have a high binding affinity to the estrogen beta receptor, and are thus good candidates to explore further in terms of their possible use as phytoestrogens. Insilico studies has shown that afzelin has a docking score of −7.5 with the estrogen β receptor, which is only slightly lower than the docking score of genistein, which was previously considered to be the most potent phytoestrogen. Afzelin may have similar effects to genistein, potentially useful in estrogen replacement therapy, but further research is needed to assess its safety and efficacy.