ArticleScientific reports2019
Exploring novel secondary metabolites from natural products using pre-processed mass spectral data.
Article in Scientific reports, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed, 11 citations in OpenAlex.
- Organ-on-a-Chip and Microfluidic Plant Cell Culture Systems: The Next Frontier for Controlled Secondary Metabolite Production and Real-Time Metabolomic Monitoring.Plants (Basel, Switzerland) · 2026Review
- Proteogenomics for Non-model Ocean-Derived Fungi.Methods in molecular biology (Clifton, N.J.) · 2025Article
- Bio-Prospecting of Crude Leaf Extracts from Thirteen Plants of Brazilian Cerrado Biome on Human Glioma Cell Lines.Molecules (Basel, Switzerland) · 2023Article
- Antibacterial Activity fromPharmaceutics · 2022Article
- Antibacterial Activity Prediction of Plant Secondary Metabolites Based on a Combined Approach of Graph Clustering and Deep Neural Network.Molecular informatics · 2022Article
- Article
- Special Issue "Bioactive Compounds from Natural Sources (2020, 2021)".Molecules (Basel, Switzerland) · 2022Article
- Identification of Chemical Composition and Metal Determination ofJournal of analytical methods in chemistry · 2021Article
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Authors and funding
6 authors at 2 institutions in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Many natural product chemists are working to identify a wide variety of novel secondary metabolites from natural materials and are eager to avoid repeatedly discovering known compounds. Here, we developed liquid chromatography/mass spectrometry (LC/MS) data-processing protocols for assessing high-throughput spectral data from natural sources and scoring the novelty of unknown metabolites from natural products. This approach automatically produces representative MS spectra (RMSs) corresponding to single secondary metabolites in natural sources. In this study, we used the RMSs of Agrimonia pilosa roots and aerial parts as models to reveal the structural similarities of their secondary metabolites and identify novel compounds, as well as isolation of three types of nine new compounds including three pilosanidin- and four pilosanol-type molecules and two 3-hydroxy-3-methylglutaryl (HMG)-conjugated chromones. Furthermore, we devised a new scoring system, the Fresh Compound Index (FCI), which grades the novelty of single secondary metabolites from a natural material using an in-house database constructed from 466 representative medicinal plants from East Asian countries. We expect that the FCIs of RMSs in a sample will help natural product chemists to discover other compounds of interest with similar chemical scaffolds or novel compounds and will provide insights relevant to the structural diversity and novelty of secondary metabolites in natural products.
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