Brucea javanica (L.) Merr. (Simaroubaceae) is a traditional medicinal plant widely used in Southeast Asia to treat ailments such as cancer, diabetes, and fever. While previous phytochemical studies focused on its fruits, stems, and roots, identifying quassinoids as the major chemical class, limited information exists on its leaf composition. This study aimed to profile the leaf metabolome of B. javanica, emphasising flavonoid constituents. Methanolic leaf extract was analysed using UHPLC-PDA-ESI-ORBITRAP-MS/MS, followed by feature-based molecular networking (FBMN). Flavonoid annotation was enhanced through in-silico fragmentation via SIRIUS5, and key compounds were isolated and characterised using 1D and 2D NMR spectroscopy. Fourteen flavonoids were annotated, including flavone-7-O-glycosides, flavonolignans, flavone monomers, and isoflavones. Ten are reported for the first time in the Brucea genus. Additionally, two new hydnocarpin-type flavonolignan isomers, (+)-bruceacarpin (8) and (+)-hydnocarpin (9), were isolated and structurally confirmed. These findings enrich the chemotaxonomic and phytochemical understanding of B. javanica and highlight the potential of its leaves.
This article presents two types of phytochemical data obtained from Brucea javanica (L.) Merr. roots, a medicinal plant belonging to the Simaroubaceae family. The high-resolution LC-MS dataset comprised the chemical profile of dichloromethane extract, which was utilised to annotate 35 chemical constituents. For annotations, the measured spectral data were compared with the in-silico spectral data generated from 920 molecular structures previously reported in Simaroubaceae. Indole alkaloids, quassinoids, aliphatics and lignan were the chemical groups identified in the root extract. The second dataset provides NMR spectra (1H, 13C, COSY, HMQC and HMBC) for the six indole alkaloids previously detected in LC-MS analysis and isolated through centrifugal partition chromatography. The chemical structures of all compounds were confirmed based on NMR data as bruceolline J (compound 7), canthin-6-one-N-oxide (compound 10), bruceolline E (compound 15), 5-methoxycanthin-6-one (compound 16), canthin-6-one (compound 20), and 1‑hydroxy-11-methoxycanthin-6-one (compound 22). This phytochemical data was generated to support an ongoing anti-cancer and anti-dengue study.