In this investigation, the study focused on the chemical constitution and the antioxidative as well as anti‐inflammatory characteristics of oils and pulpy variants (Imatchan (IM), Harmocha (HA), and Aknari (AK)) sourced from O. dillenii. This inquiry encompassed both in vitro and in silico analyses. High‐performance liquid chromatography (HPLC) was employed to ascertain the phenolic constituents, while gas chromatography‐mass spectrometry (GC‐MS) methodologies. were applied to discern the volatile makeup. The anti‐inflammatory activity was examined using BSA and LOX. Molecular docking methods assessed the antioxidant and anti‐inflammatory properties. According to HPLC findings, the most abundant compounds detected in AKO and IMO cultivars were quercetin 3‐O‐β‐D‐glucoside followed by vanillic acid, ferulic acid and tyrolsol. The DPPH IC50 for AK, HA and IM were 38.41±1.54, 42.24±0.29 and 15.17±1.28 mg/mL, respectively. The AK, HA and IM O. dillenii oils were effective in their anti‐inflammatory activity. Molecular docking of O. dillenii oils phenolic compounds was conducted to determine the possible targeted proteins by the phenolic compounds in O. dillenii’s compounds. Overall, these fruits demonstrated the potential for new ingredients for culinary or pharmaceutical applications, providing value to these natural species that can flourish in arid conditions.