Objective:To analyze the chemical constituents and molecular mechanism of pharmacological action of essential oil from Xinjiang Carthami Flos. Method:Essential oil was extracted from Carthami Flos with the hydrodistillation (HD) method and its components were analyzed by gas chromatography and mass spectrometry (GC-MS). The contents of the chemical components were determined by using the peak area normalization method. The structure of active component (relative content>1) MOL2 of the essential oil was downloaded and Ligand library was established based on TCSMP. Target prediction based on Swiss Target Prediction was used to construct the major chemical components-target network model in order to screen key targets. Prediction of drug metabolism active was based on admetSAR and SwissADME. The diseases with involvement of key targets were screened by comparative toxicogenomics database (CTD) to construct key target-disease network model. Key protein validation was based on SystemsDock online software

docking the volatile oil from Carthami Flos with carboxylesterase 1 (CESI)

carbonic anhydrase 1 (CA1)

and CA2. Result:The 48 compounds were identified by mass spectrometry and literature retrieval. Main chemical compositions (7

9-docosanedione

caryophyllene oxide

heptacosane

hexacosane

hexahydrofarnesyl acetone

nonacosane

pentacosane

tetracosane

and tricosane) accounted for 32.787% of the total essential oil. 135 target proteins were predicted from 9 chemical compositions

and CES1

CES3

CA1

CA2 were key targets

mainly playing a role in diseases such as cancer

liver disease

and lung disease. The key target proteins verification based on SystemsDock showed a strong binding activity of key components and important targets. Conclusion:The present study has preliminarily predicted the target proteins with pharmacological action for the essential oil from Xinjiang Carthami Flos

providing a theoretical basis for the development and application of its products.