A combined experimental and theoretical study on weisiensin B with cytotoxicity

► Weisiensin B was isolated from Isodon weisiensis C.Y. Wu. ► The molecular geometry, IR and NMR value have been calculated. ► MEP identifies key features of Weisiensin B to account for its anti-tumor activity. ► The results from comet assay have showed that the title compound have cytotoxicity.