The current work includes theoretical studies of Rigidin E (marine alkaloid) molecule with the DFT technique and evaluation of its biological properties in silico. DFT calculations in different media were performed for the title molecule. Gradual changes were noticed in the properties of the title compound when subjected to solvation in polar solvents. Electron density distribution, interaction and excitation were demonstrated using topological studies (ELF, LOL, RDG, and charge transfer) done using Multiwfn software. From FMO analysis, methanol is the solvent in which the title compound has the highest band gap value (3.8972 eV) compared to other solvents, and in the gas phase it has a band gap value of 3.6886 eV. Theoretical UV studies show that n -->pi* and n -->sigma* electronic transitions are significant in Rigidin E. In water, the title molecule has a first-order hyperpolarizability about 100 times that of the reference substance urea, indicating its powerful NLO potential in aqueous medium. ADMET profile was generated using online tools (ADMET lab 2.0, PreADMET, and SwissADME). For the title molecule, docking was done against select liver cancer targets using AutoDock Tools and the lowest binding affinity was obtained -4.62 kcal/mol against 4H6J protein.