Coumarins have aroused high interests due to their diverse bioactivities. Understanding of its metabolism contributes to determine the druggability of coumarin in vivo.

A sensitive and efficient strategy based on ultra-performance liquid chromatography-mass spectrometer (UPLC-MS) analysis combined with various data-processing techniques including metabolomics and multiple mass defect filter (MMDF) was established for the comprehensive screening and elucidation of potential coumarin metabolites.

Total 20 metabolites of scoparone were identified in this study, including 14 undescribed metabolites. The metabolism of two other similar coumarins scopoletin and esculetin also could be determined using this strategy.

By the established strategy, this study gives the insights about the major metabolic pathways of scoparone in vivo and in vitro metabolism, including demethylation, hydroxylation, hydration, cysteine conjugation, glucuronide conjugation and sulfate conjugation. Additionally, the metabolic pathways of scopoletin and esculetin were determined as hydroxylation, glucuronidation and sulfation. These results contribute to the understanding of metabolic characterization of coumarins, and demonstrate that the combination of UPLC-MS-based metabolomics and MMDF is a powerful approach to determine the metabolic pathways of coumarin compounds.

香豆素因其多种生物活性而引起了人们的极大兴趣。了解其代谢有助于确定体内香豆素的可药用性。

建立了一种基于超高效液相色谱质谱仪（UPLC-MS）分析结合代谢组学和多重质量缺陷过滤器（MMDF）各种数据处理技术的灵敏有效策略，用于全面筛选和阐明潜在的香豆素代谢物。

本研究共鉴定了20种可卡因的代谢产物，包括14种未描述的代谢产物。其他两种类似的香豆素香豆素和七叶亭的代谢也可以使用这种策略来确定。

通过既定的策略，本研究提供了有关二十烷酮体内和体外代谢的主要代谢途径的见解，包括去甲基化，羟基化，水合，半胱氨酸结合，葡糖苷酸结合和硫酸盐结合。另外，东pole碱和七叶皂苷的代谢途径被确定为羟基化，葡萄糖醛酸化和硫酸化。这些结果有助于理解香豆素的代谢特征，并证明基于UPLC-MS的代谢组学和MMDF的组合是确定香豆素化合物代谢途径的有效方法。