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Recent studies have demonstrated that the essential oil of Nardostachys jatamansi (EONJ) has potential health benefits, such as reducing blood pressure, protecting the heart, and relaxing blood vessels. However, the active constituents and the underlying molecular mechanisms are still unclear. In this study, we utilized GC–MS to identify the chemical constituents of EONJ and tested its vasodilatory effects on constricted isolated thoracic aorta rings from mice. We then combined network pharmacology with spectrum-effect relationship approaches to select potential marker ingredients and uncover the possible vascular protective mechanism of EONJ. Among the four main chemicals screened in this work, β-maaliene and patchouli alcohol exhibited varying levels of vasodilatory effects on isolated, constricted thoracic aortic rings. Bioinformatics and network pharmacology analyses revealed that EONJ's primary biological regulation targets were NOS3 and PTGS2. Moreover, EONJ may exert its vasodilatory effects by modulating lipid and atherosclerosis and the PI3K-AKT signaling pathways. This study provides the first report on the vasodilatory effects and possible molecular mechanisms of EONJ. The findings may serve as a reference for quality evaluation, identification of bioactive markers, and future applications of EONJ in the prevention and treatment of vascular and cardiac diseases.

Nardosinone, a predominant bioactive product from Nardostachys jatamansi DC, is well-known for its promising therapeutic applications, such as being used as a drug on anti-inflammatory, antidepressant, cardioprotective, anti-neuroinflammatory, anti-arrhythmic, anti-periodontitis, etc. However, its stability under varying environmental conditions and its degradation products remain unclear. In this study, four main degradation products, including two previously undescribed compounds [2–deoxokanshone M (64.23%) and 2–deoxokanshone L (1.10%)] and two known compounds [desoxo-narchinol A (2.17%) and isonardosinone (3.44%)], were firstly afforded from the refluxed products of nardosinone in boiling water; their structures were identified using an analysis of the extensive NMR and X–ray diffraction data and the simulation and comparison of electronic circular dichroism spectra. Compared with nardosinone, 2–deoxokanshone M exhibited potent vasodilatory activity without any of the significant anti-neuroinflammatory activity that nardosinone contains. Secondly, UPLC–PDA and UHPLC–DAD/Q–TOF MS analyses on the degradation patterns of nardosinone revealed that nardosinone degraded more easily under high temperatures and in simulated gastric fluid compared with the simulated intestinal fluid. A plausible degradation pathway of nardosinone was finally proposed using nardosinonediol as the initial intermediate and involved multiple chemical reactions, including peroxy ring-opening, keto–enol tautomerization, oxidation, isopropyl cleavage, and pinacol rearrangement. Our findings may supply certain guidance and scientific evidence for the quality control and reasonable application of nardosinone-related products.