Baskaran Shanmuga Priya, Ranganathan Geetha, Sahoo Ajaya Kumar, Kumar Kishan, Amaresan Jayalakshmi, Ramesh Kundhanathan, Vivek-Ananth R P, Samal Areejit
The Institute of Mathematical Sciences (IMSc), Chennai, 600113, India.
Homi Bhabha National Institute (HBNI), Mumbai, 400094, India.
Mol Divers. 2025 May 9. doi: 10.1007/s11030-025-11215-5.
Essential oils are complex mixtures of volatile compounds produced by aromatic plants and widely used in personal care, food flavoring, and pharmaceutical industry due to their odor and therapeutic properties. As a high-value and low-volume organic product, optimizing plant yield and modifying composition by leveraging knowledge on chemical profiles of essential oils can lead to enhanced bioproducts. Additionally, overharvesting of wild medicinal plants, especially in India, threatens biodiversity. Essential oil profiles of such plants can help regulate their exploitation. Here, we present sCentInDB, a manually curated FAIR-compliant DataBase of Essential oil Chemical profiles of Medicinal plants of India, compiled from published literature. sCentInDB contains data on 554 Indian medicinal plants at the plant part level, encompassing 2170 essential oil profiles, 3420 chemicals, 471 plant-part-therapeutic use associations, 120 plant-part-odor associations, and 218 plant-part-color associations. sCentInDB also compiles metadata such as sample location, isolation, and analysis methods. Subsequently, an extensive analysis of the chemical space in sCentInDB was performed. By constructing a chemical similarity network, terpenoids were found to be distributed across the network, indicating greater structural diversity. Moreover, a comparison of the scaffold diversity of chemicals in sCentInDB was performed against three other aroma libraries using cyclic system retrieval curves. Altogether, sCentInDB will serve as a valuable resource for researchers working on plant volatiles and employing genetic engineering to enhance oil yield and composition. Further, sCentInDB will aid in the establishment of quality standards for essential oils and provide vital insights for therapeutic and perfumery applications. sCentInDB is accessible at https://cb.imsc.res.in/scentindb/ .
精油是由芳香植物产生的挥发性化合物的复杂混合物，因其气味和治疗特性而广泛应用于个人护理、食品调味和制药行业。作为一种高价值、小批量的有机产品，利用精油化学特征方面的知识来优化植物产量和改变成分，可以生产出更优质的生物产品。此外，野生药用植物的过度采摘，尤其是在印度，正威胁着生物多样性。此类植物的精油特征有助于规范对它们的开发利用。在此，我们展示了sCentInDB，这是一个根据已发表文献精心编纂的、符合FAIR原则的印度药用植物精油化学特征数据库。sCentInDB包含了554种印度药用植物在植物部位层面的数据，涵盖2170种精油特征、3420种化学物质、471种植物部位与治疗用途的关联、120种植物部位与气味的关联以及218种植物部位与颜色的关联。sCentInDB还汇编了诸如样本位置、分离和分析方法等元数据。随后，对sCentInDB中的化学空间进行了广泛分析。通过构建化学相似性网络，发现萜类化合物分布在整个网络中，这表明其结构多样性更高。此外，还使用环状系统检索曲线，将sCentInDB中化学物质的骨架多样性与其他三个香气库进行了比较。总之，sCentInDB将为研究植物挥发物以及利用基因工程提高油产量和成分的研究人员提供宝贵资源。此外，sCentInDB将有助于建立精油的质量标准，并为治疗和香水应用提供重要见解。可通过https://cb.imsc.res.in/scentindb/访问sCentInDB。
