In the present study, bioactive properties of black mahlab fruit and seed were investigated. Simplex lattice mixture design was used to determine the best solvent composition for the extraction of bioactive compounds of the samples. The content of total phenolics, total flavonoids, condensed tannins, total anthocyanins, and antiradical efficiency of mahlab fruit and seed extracts were investigated by spectrophotometric methods. Moreover, major sugar composition, individual anthocyanins, fatty acids, and aroma profile of the samples were determined by chromatographic methods. Effect of temperature on degradation of anthocyanins was also investigated, and degradation kinetic model parameters were calculated. Finally, the constructed simplex lattice mixture design model was optimized to estimate the optimum solvent mixtures that would yield maximum total phenolic content. The best solvent mixture was found to be 36% of acetone and 64% of water. It was concluded that the experimental and predicted values were in good agreement. Total phenolics and flavonoids of the fruit were 2,266 mg gallic acid equivalent/100 g of dry sample and 946.57mg catechin equivalent/100 g of dry sample, respectively. Total anthocyanin content of the fruit was 505.7 mg/100 g of dry sample. Temperature showed a significant degradation effect on the anthocyanins.