Comparative metabolomics reveals organ-specific discrepancy in TCMSP-predicted bioactive ingredients between two...

The geographical region and organ-specific accumulation of metabolites in medicinal plants are critical determinants of their pharmaceutical efficacy. Rehmannia chingii, an endemic species native to eastern China and a significant member of the genus Rehmannia, exhibits multiple bioactive properties in both its leaves and roots. However, spatial distribution of its pharmaceutical ingredients across various geographical regions remains inadequately understood.

This study combined widely targeted metabolomics with the Traditional Chinese Medicine System Drug Analysis Platform (TCMSP) to investigate the accumulation patterns of medicinal ingredients in the leaves and roots of fresh R. chingii from two distinct geographical regions. Among the 1,420 metabolites identified, four differential biomarkers were identified: p-coumaroylcadaverine and protocatechuic acid-4-o-glucoside, which were primarily associated with geographical differentiation, and 5, 6-dimethyl-2-benzofuran-1, 3-dione and daphnin, which were indicative of organ type classification. Additionally, 31 potential bioactive ingredients were prioritized via TCMSP screening. Metabolic profiling further revealed that multiple flavonoids were enriched in leaves, whereas roots accumulated higher levels of tangeretin, 6-o-p-coumaroylajugol, guanosine, virexilactone, and aucubin. Notably, coniferin and tangeretin, with oral bioavailability values ≥30% and drug-likeness values ≥0.18, were identified as key potential bioactive marker ingredients, and they were highly abundant in R. chingii from the Tianmu Mountain region of Hangzhou.

These findings highlight the critical role of geographic and organ-specific factors in determining the metabolic profiles of R. chingii, thereby advancing our understanding of its medicinal value and providing a theoretical basis for the rational exploitation and utilization of its medicinal resources.