Data_Sheet_1_Pharmacophylogenetic study of Scutellaria baicalensis and its substitute medicinal species based on the chloroplast genomics, metabolomics, and active ingredient.docx

The genetic relationships among the species in Scutellaria genus remain unclear because of the variation in the number of species and complex trait. The usage of S. baicalensis and its four substitute medicinal species (S. amoena, S. hypericifolia, S. likiangensis, and S. viscidula) in traditional medicines make their specialized metabolism important in China, but interspecific genetic and chemical differences have rarely been reported for these species. In this study, the chloroplast genomes of four substitute species for S. baicalensis were assembled, and comparative and phylogenetic analyses were performed with these species and other Scutellaria relatives. In addition, metabolomics analyses were performed and the contents of the main active compounds were determined to reveal the interspecific chemical diversity of S. baicalensis and its four substitute species. The full lengths of their chloroplast genomes ranged from 151,574 to 151,816 bp with an average GC content of 38.34%, and a total of 113 genes were annotated. In the chloroplast genomes of S. baicalensis and its four substitutes, one hypervariable region (petA-psbL) is proposed as a potential DNA barcode. Phylogenetic analysis showed that the subdivision of the genus Scutellaria should be reconsidered. The metabolomics and content determination analyses showed that the four species exhibit a metabolism similar to that of S. baicalensis in different parts. Except for the roots of S. likiangensis, all parts of the substitute species showed high contents of baicalin. Genetic and chemical analyses of four substitute medicinal species for S. baicalensis were performed here for the first time, and their pharmacophylogenetic relationships were further explored, providing a scientific basis for the subsequent development of the medicinal value and resource utilization of Scutellaria.

Scutellaria属物种间的遗传关系因物种数量及复杂性状的变异而尚不明晰。S. baicalensis及其四种替代药用物种（S. amoena, S. hypericifolia, S. likiangensis及S. viscidula）在传统医学中的应用，使得其特异代谢在中国具有重要地位，然而，这些物种间的种间遗传和化学差异鲜有报道。本研究中，对S. baicalensis的四种替代物种的叶绿体基因组进行了组装，并与这些物种及其他Scutellaria属相关物种进行了比较和系统发育分析。此外，还进行了代谢组学分析，确定了主要活性成分的含量，以揭示S. baicalensis及其四种替代物种间的化学多样性。其叶绿体基因组全长介于151,574至151,816碱基对之间，平均GC含量为38.34%，共注释了113个基因。在S. baicalensis及其四种替代物种的叶绿体基因组中，提出一个高度可变区（petA-psbL）作为潜在的DNA条形码。系统发育分析表明，Scutellaria属的亚属划分应重新审视。代谢组学和含量测定分析显示，四种物种在不同部位的代谢与S. baicalensis相似。除S. likiangensis的根部外，替代物种的所有部位均显示出高含量的白藜芦醇。本研究首次对S. baicalensis的四种替代药用物种进行了遗传和化学分析，并进一步探讨了其药效系统发育关系，为Scutellaria属药用价值的后续开发和资源利用提供了科学依据。