| Summary: | We isolated eight known secondary metabolites, including two isocoumarins and six coumarins, from the stems and branches of <i>Acer mono</i> Maxim. Their structures were confirmed using nuclear magnetic resonance spectroscopy and by comparing the data to published reports. The inhibitory effects of all compounds (<b>1</b>−<b>8</b>) on <i>Escherichia coli β</i>-glucuronidase were evaluated for the first time using in vitro assays. 3-(3,4-Dihydroxyphenyl)-8-hydroxyisocoumarin (<b>1</b>) displayed an inhibitory effect against <i>β</i>-glucuronidase (IC<sub>50</sub> = 58.83 ± 1.36 μM). According to the findings of kinetic studies, compound <b>1</b> could function as a non-competitive inhibitor. Molecular docking indicated that compound <b>1</b> binds to the allosteric binding site of <i>β</i>-glucuronidase, and the results corroborated those from kinetic studies. Furthermore, molecular dynamics simulations of compound <b>1</b> were performed to identify the behavioral and dynamic properties of the protein–ligand complex. Our results reveal that compound <b>1</b> could be a lead metabolite for designing new <i>β</i>-glucuronidase inhibitors.
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