In current study antioxidant, antidiabetic, antimicrobial, anticholinesterase, and human carbonic anhydrase I, and II (hCA I and II) isoenzymes inhibition activities of Astrodaucus orientalis different parts were investigated. Achetylcholinesterse (AChE) and butyrylcholinesterse (BChE) inhibitory activities of octyl acetate were determined via molecular docking. Quantitative assessment of specific secondary metabolites was conducted using LC‐MS/MS. An examination of chemical composition of essential oils was carried out by GC‐MS/MS. A thorough exploration of plant's anatomical characteristics was undertaken. The highest phenolics level and DPPH antioxidant capacity were seen in root and fruit. Fruit essential oil demonstrated the highest AChE inhibition (44.13±3.61%), while root dichloromethane sub‐extract had the best inhibition towards BChE (86.13±2.58%). Cytosolic hCA I, and II isoenzymes were influentially inhibited by root oil with 1.974 and 2.207 µM IC50 values, respectively. The most effective extracts were found to be root all extract/sub‐extracts (except water) against C. tropicalis and C. krusei strains with MIC value 160> µg/mL. Sabinene (29.4%), α‐pinene (20.2%); octyl acetate (54.3%); myrcene (28.0%); octyl octanoate (71.3%) were found principal components of aerial parts, roots, flowers, and fruits, respectively. Flower essential oil, fruit dicloromethane and ethyl acetate exhibited potent α‐glucosidase inhibitory activity with 900, 40, and 937 µg/mL IC50 values, respectively.