Metabolomics of Eryngium heterophyllum by UHPLC-QToF-MS and In Silico Insights Into Potential Metabolic Syndrome Targets.

Eryngium heterophyllum (toad grass) is native to Mexico and has been used traditionally to manage diabetes, hypercholesterolemia, and arthritis. However, its bioactive compounds remain poorly characterized. This study profiled the phytochemical composition of the methanolic extract of E. heterophyllum and explored potential bioactive pathways associated with metabolic syndrome (MetS). Nontargeted Ultra-High-Performance Liquid Chromatography-Quadrupole Time-of-Flight Mass Spectrometry analysis identified 85 metabolites across seven chemical classes, including flavonoids, phenylpropionic acids, and coumarins. 31 compounds were further analyzed using STITCH, SwissTargetPrediction, and DAVID to construct compound-disease-predicted target networks relevant to MetS-associated inflammatory conditions. This analysis identified 822 compound-target associations and highlighted key disease regulators including AKR1B1, PTGS2, ACE, and PPARA/PPARG. Flavonoids and phenylpropionic acids showed the highest network connectivity. Our findings indicate that E. heterophyllum interacts with pathways associated with inflammation, oxidative stress, insulin signaling, and lipid metabolism. These data offer a comprehensive phytochemical profile and elucidate the plant's biological significance, laying the groundwork for functional validation.