乌蔹莓历来被东亚地区用作饥荒救助食物和替代药物。现代药理学研究揭示了乌蔹莓具有多种生物学效应，如抗癌、抗肝瘤、抗炎和抗氧化作用。然而，尚未对从该植物中提取的化学成分的抗炎性质进行深入研究。为了寻找治疗炎症性肠病（IBD）等炎症性疾病的潜在治疗药物候选物。使用UPLC-Orbitrap串联质谱对乌蔹莓提取物进行全球天然产物社交（GNPS）基于分子网络（MN）分析，研究其化合物的分布。通过测量白细胞介素（IL）-8和活性氧（ROS）产物的生成评估乌蔹莓提取物和分离物的抗炎和抗氧化效应。乌蔹莓的活性EA层通过基于特征的分子网络分析显示了最高比例的主要化合物。EA分数的前候选结构通过先进的分析工具网络注释推广（NAP）迅速注释为黄酮类C-或O-糖苷。通过GNPS分子网络引导的分离策略，分离出一种新的C-糖基黄酮构体（1）。主要（1a）和次要（1b）旋转异构体的结构经过详尽的NMR分析和MS/MS碎片化进行确定。最后，通过与IL-8蛋白的分子对接模拟预测了1的抗炎活性。这些结果表明化合物1是治疗炎症性肠病（IBD）的潜在治疗药物候选物。© 2023. 该作者（们）独家许可Springer Science+Business Media，LLC部分Springer Nature使用。

Stellaria alsine has traditionally been used as both a famine relief food and an alternative medicine in East Asia. Modern pharmacological studies have revealed that S. alsine has various biological effects such as anticancer, anti-hepatoma, anti-inflammatory, and antioxidative effects. However, the anti-inflammatory properties of chemical constituents derived from this plant have not been studied well.To identify potential therapeutic candidate for treating inflammatory diseases such as inflammatory bowel disease (IBD).The distribution of chemical compounds was investigated by Global Natural Product Social (GNPS)-based molecular networking (MN) analysis using UPLC-Orbitrap tandem mass spectrometry. The anti-inflammatory and antioxidative effects of S. alsine extracts and fractions were evaluated by measuring interleukin (IL)-8 and reactive oxygen species (ROS) productions.The active EA layer of S. alsine showed the highest percentage of major compounds by feature-based molecular networking. The top candidate structures of EA fraction were rapidly annotated as flavone C- or O-glycosides via an advanced analysis tool, Network Annotation Propagation (NAP). With the GNPS molecular networking-guided isolation strategy, a new C-glycosyl flavone rotamer (1) was isolated. The structures of the major (1a) and minor (1b) rotational isomers were determined by extensive NMR analysis and MS/MS fragmentation. Finally, the anti-inflammatory activity of 1 was predicted by molecular docking simulations with IL-8 protein.These results suggested that the compound 1 is a potential therapeutic candidate for inflammatory bowel disease (IBD).© 2023. The Author(s), under exclusive licence to Springer Science+Business Media, LLC, part of Springer Nature.