| Summary: | This study established a multi-dimensional analytical strategy combining UHPLC-Q-TOF/MS, untargeted metabolomics, network pharmacology and molecular docking to systematically explore potential bioactive markers and related metabolic pathways of Clerodendrum plants. Three dominant Clerodendrum species, namely Clerodendrum philippinum var. simplex , Clerodendrum philippinum and Clerodendrum lindleyi , were analyzed using their roots and stems. This work aimed to clarify the scientific evidence supporting their rational medicinal use and efficient resource exploitation. A total of 95 metabolites were annotated via UHPLC-Q-TOF/MS, mainly consisting of phenylethanoid glycosides, diterpenoids and flavonoids. Multivariate statistical analysis screened out 18 differential characteristic compounds capable of differentiating plant species and parts. Notably, such variations were mainly reflected in content levels, while their core chemical skeletons kept highly consistent. Eleven candidate bioactive ingredients were excavated by network pharmacology, and molecular docking verification confirmed that these ingredients exhibited favorable binding activities against core targets PIK3CA and AKT1. The highly consistent chemical profiles and predicted therapeutic pathways solidly support the feasibility of developing and applying the three Clerodendrum species as homologous medicinal materials. Collectively, this study provides fundamental experimental evidence for quality standard formulation and rational development of multi-origin Clerodendrum medicinal herbs, especially for their clinical application in prescriptions including Shiqi Waigan Granules. [Display omitted] • An integrated strategy combining UHPLC-Q-TOF/MS-based chemical profiling, untargeted metabolomics, network pharmacology, and molecular docking elucidate bioactive markers of Clerodendrum. • 95 compounds were characterized from Clerodendrum using UHPLC-Q-TOF/MS. • 11 bioactive components were screened; six core compounds showed strong binding to PIK3CA and AKT1 via the PI3K-AKT pathway. • Comparative metabolomics revealed chemical consistency and variation in three Clerodendrum species supporting their use and quality control.
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