Isolation, Bioactivity, and Molecular Docking of a Rare Gastrodin Isocitrate and Diverse Parishin Derivatives from Blume.

Blume () is a well-known medicine food homology plant widely used in treating neurological disorders such as Alzheimer's disease (AD). Here, undiscovered gastrodin derivatives were systematically studied. Seven novel gastrodin derivatives (-), including a unique gastrodin isocitrate () and six differently substituted parishin derivatives (-), were isolated. Structural identification was mainly based on 1D and 2D NMR data, high-resolution ESI-MS data, and HPLC analysis. Notably, the stereochemistry of was further elucidated by ECD calculations. Compounds and showed neuroprotective effects on the HO-induced PC12 cell injury model. Molecular docking analysis exhibited that and had good affinities with three popular AD-related targets. These findings not only enriched the chemical diversity but also revealed potential active components in .