The popularly known Kazharchi Kai (Tamil), Caesalpinia bonduc L. (Fam: Caesalpiniaceae) is a traditional medicinal plant widely distributed in India which finds use as a therapeutic in indigenous systems of medicine such as Ayurveda, Siddha, Unani and Homoeopathy is a herbal remedy for  treating of various ailments. The plant has been reported for its anticancer, hepatoprotective, antioxidant, antimalarial, antimicrobial, antipyretic, antifertility, anti-inflammatory and antimalarial properties. In particular C. bonduc seeds contain cassane diterpenoids viz., caesalpinins and caesalmins, cassane diterpenoids, and norcassane diterpenoids. This plant contains bioactive secondary metabolites (BASM) with unique structures and diverse mechanisms of action that can be well exploited to finetune novel therapeutic herbal formulations. In the present study an attempt has been made to screen for bioactive metabolites in the seed extracts of C. bonduc followed by GCMS analysis. GCMS analysis indicated the presence of 2,2,3,5-tetramethylheptane, (Z)-hept-2-enal, 2,2,3,5-tetramethylheptane, 3,3- dimethyloctane, 5-ethyl-2,2,3-trimethylheptane, 2,6,10-trimethyldodecane, 3- methylnonane, 3,8-dimethylundecane, 6-Ethyl-3,8-dimethylundecane, 2,3,4- trimethyldecane, 3-Methyldecane, (2E,4E)-deca-2,4-dienal, (1R,4E,9S)-4,11,11- trimethyl-8-methylidenebicyclo[7.2]undec-4-ene, Hexadecanoic acid, methyl (9Z,12Z)-octadeca-9,12-dienoate, (9Z)-octadeca-9,17-dienal, 2- (ethylhexoxycarbonyl) benzoic acid. Of all, compounds such as Hexadecanoic acid, methyl (9Z,12Z)-octadeca-9,12-dienoate, and (9Z)-octadeca-9,17-dienal with unusual bioactivity score could serve as promising lead candidate for the design of novel anticancer drug, In-silico predictions of molecular and biological activity of these bioactive compounds phytocompounds could pave way for its effective utilization   in pharma industry scale as a potential candidate towards biomedical applications. However, before such an exercise, in-silico ADMET pharmacoinformatic studies followed by pre-clinical and clinical trials pursued in this exercise may well be required for its launch into the global pharma-market on commercial scale. Keywords: Phytochemical Screening; Bioactive Secondary Metabolites (BASM); GCMS; Medicinal Plant; Ethnobotany; CBSPEE; PBNPs