Herniaria hirsuta L. (Caryophyllaceae) is used for treatment of urinary stones and as a diuretic. Little is known about the active compounds and the mechanism of action. The phytochemical composition of H. hirsuta was comprehensively characterized using UHPLC-UV-HRMS (Ultrahigh-Performance Liquid Chromatography-Ultraviolet-High Resolution Mass Spectrometry) data. An in vitro gastrointestinal model was used to simulate biotransformation, which allowed the monitoring of the relative abundances of individual compounds over time. To analyze the longitudinal multiclass LC–MS data, XCMS, a platform that enables online metabolomics data processing and interpretation, and EDGE, a statistical method for time series data, were used to extract significant differential profiles from the raw data. An interactive Shiny app in R was used to rate the quality of the resulting features. These ratings were used to train a random forest model. The most abundant aglycone after gastrointestinal biotransformation was subjected to hepatic biotransformation using human S9 fractions. A diversity of compounds was detected, mainly saponins and flavonoids. Besides the known saponins, 15 new saponins were tentatively identified as glycosides of medicagenic acid, acetylated medicagenic acid and zanhic acid. It is suggested that metabolites of phytochemicals present in H. hirsuta, most likely saponins, are responsible for the pharmaceutical effects. It was observed that the relative abundance of saponin aglycones increased, indicating loss of sugar moieties during colonic biotransformation, with medicagenic acid as the most abundant aglycone. Hepatic biotransformation of this aglycone resulted in different metabolites formed by phase I and II reactions.

中文翻译：

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无偏动态代谢组学数据分析对hirsuta hirsuta提取物进行体外胃肠道和肝脏生物转化后的化合物表征和代谢特征解析

Herniaria hirsuta L.（石竹科）用于治疗泌尿系结石和利尿剂。关于活性化合物及其作用机理知之甚少。hirsuta的植物化学组成使用UHPLC-UV-HRMS（超高效液相色谱-紫外-高分辨率质谱）数据进行了全面表征。使用体外胃肠道模型来模拟生物转化，从而可以随时间监测各个化合物的相对丰度。为了分析纵向多类LC-MS数据，使用了支持在线代谢组学数据处理和解释的平台XCMS和用于时间序列数据的统计方法EDGE，从原始数据中提取了重要的差异特征。R中的交互式Shiny应用程序用于评估所生成功能的质量。这些评级用于训练随机森林模型。胃肠道生物转化后最丰富的糖苷配基使用人S9馏分进行了肝生物转化。检测到多种化合物，主要是皂苷和类黄酮。除了已知的皂苷外，还初步鉴定出15种新的皂苷为药用酸，乙酰化药用酸和花椒酸的糖苷。建议存在于植物体内的植物化学代谢产物H. hirsuta，最可能是皂苷，负责药物作用。观察到皂苷苷元的相对丰度增加，表明在结肠生物转化过程中糖部分的损失，其中药用酸为最丰富的苷元。该糖苷配基的肝生物转化导致由I和II期反应形成的不同代谢产物。