In this research, through a series of methods, the aerialparts of Hypericum amblysepalum plant was considered to assessment of its smoke constituents and compared to essential oil of the plant obtained by clevenger apparatus. The GC-Mass analysis of both the plant smoke and essential oil demonstrated a good level of pimelic acid especially in smoke. The pimelic acid crystals was isolated and identified using 1H and 13C-NMR analysis then was used to functionalize the ZnO@CuO@Fe3O4NCs biosynthesized using plant essential oil. The functionalized ZnO@CuO@Fe3O4@PA NCs was structurally elucidated using XRD (X-ray crystallography), FT-IR (Fourier-transform infrared spectroscopy), FE-SEM (Field Emission Scanning Electron Microscopy) equipped with EDS, TEM (Transmission electron microscopy), BET (Brunauer–Emmett–Teller analysis), and VSM (Vibrating-sample magnetometry). The analysis showed the well formation of magneto-nanostructure (15–85 nm) and anchoring nanoparticles on each other. Investigation of the antimicrobial and antioxidant potentials of functionalized NCs and isolated pimelic acid showed very considerable ability against common pathogenic bacteria and DPPH radicals.