Medicinal plants show a foremost protagonist in the primitive healthcare systems of countries. The therapeutic properties of the plant are determined by the biological substances present in the plant components that are used to produce medicinal remedies. Vitex leucoxylon belongs to the Lamiaceae family. It is extensively distributed in the Eastern and Western Ghats of India, as well as in Sri Lanka. Traditionally, the leaves of this plant have been extensively used to treat leprosy, cancer, as an emetic, and for headaches. Objective: The current research aimed to explore the phytochemical constituents of the leaves of Vitex leucoxylon through phytochemical evaluation, and gas chromatography-mass spectrometry (GC-MS) analysis. Methods: The shade-dried leaves were powdered and extracted with ethanol using the cold maceration method; we conducted a phytochemical examination to evaluate the characteristics of secondary metabolites and used gas chromatography-mass spectrometry (GC-MS) to find the individual phytocompounds in the ethanolic leaf extract. Phytochemicals were determined using molecular weights (m/z) obtained from GC-MS chromatograms. Phytocompounds were identified by comparing data with the National Institute of Standards and Technology (NIST) library and interpreting spectral peaks. Results: Phytochemical screening identified alkaloids, flavonoids, tannins, phenols, steroids, glycosides, and anthraquinones. GC-MS analysis identified twenty-six phytochemical compounds in Vitex leucoxylon leaf extract. The major bioactive compounds in the ethanol extract were beta-D-Glucopyranoside, methyl (22.11%), phytol (15.77%), hexadecanoic acid, ethyl ester (10.75%), and squalene (11.31%). Minor compounds included caryophyllene oxide (2.31%), guaiol (1.75%), 3,7,11,15-tetramethyl-2-hexadecen-1-ol (2.87%), decanoic acid, ethyl ester (2.10%), 9,12-octadecadienoic acid (9.38%), and octadecanoic acid (4.41%). The identification of bioactive compounds is based on retention time, peak area, molecular formula, and probability. Conclusion: The results suggest that Vitex leucoxylon may have antioxidant, antimicrobial, anticancer, antidiabetic, hypocholesterolemic, and hepatoprotective activities due to the secondary metabolites in the ethanol extract.