Wiley 天然产物标识符 – AntiBase 库 + ChemWindow (Wiley Identifier of Natural Products – AntiBase Library + ChemWindow)

技术 筛选数据库

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概述

用于天然化合物研究中的化合物筛选和其他应用

最初由 Hartmut Laatsch 博士开发的Wiley 天然产物标识符（AntiBase 库 + ChemWindow）是一个综合数据库，包含 58,000 余种天然产物及其化学结构。在识别制药和其他研究领域的天然产物时，该图集发挥着关键作用。众所周知，对于已经过研究、具有抗菌作用的化合物而言，这是一款有效的筛选工具。

主要特点：

    • 数据丰富的属性字段：每条记录均包含有价值的元数据（如有）：
      • 化合物性质 - 分子式、质量、组成、类别、地理位置
      • 物理化学数据 - 熔点、旋光
      • 光谱数据 - IR（红外）、HRMS（高分辨质谱）、质谱、UV（紫外），以及使用 Wiley 专有的 NMR（核磁共振）波谱预测算法生成的高质量预测 13C NMR 数据
      • 相关参考文献 - 直接 DOI（数字对象标识符）文献链接，人类代谢组数据库

    • 经过精心策划和慎重评估的数据：从一级和二级文献中收集的数据；之后使用作为数据字段提供的关键参考和来源进行仔细检查及验证。

  • 新增！现包含 Wiley 的 ChemWindow 软件：使用 ChemWindow 的高级数据搜索和挖掘功能搜索整个 AntiBase 集合。此外还包括 ChemWindow 的各种知名工具，实现结构绘图、报告，并可构建自己的数据库。 

库技术指标

  • 天然产品化合物：58,849 
  • 化学结构：56,000 
  • 化合物分类数据：21,911  
  • 来源数据/Origin Data：55,786/9,904
  • Biological Activity Data: 32,147
  • Literature References: 58,179
  • 旋光度 (OR) 值：15,658  
  • 熔点数据：6,965 
  • HMDB 参考: 1,724 
  • MS 数据: 8,310
  • IR 数据: 10,906 
  • H-NMR 数据: 2,211
  • C-NMR 数据: 41,812 
  • UV 数据: 16,613 

兼容性

  • KnowItAll / ChemWindow

化合物覆盖率

Includes compounds from these biological sources:
藻类
动物
细菌
蓝细菌
甲藻
真菌
地衣
粘细菌
植物
原生动物
黏菌
酵母菌

科学文献中的用例

The Wiley Identifier of Natural Products AntiBase Library has been referenced over 1,500 times in Google Scholar. Here are a few of the many examples of how scientists use this database in various applications.

Article TitleDOI LinkSummaryApplication Area
Discovery of actinomycin L, a new member of the actinomycin family of antibioticshttps://doi.org/10.1038/s41598-022-06736-0Streptomycetes produce bioactive natural products, including a majority of naturally produced antibiotics. Two new actinomycin analogues produced by Streptomyces sp. MBT27, actinomycin L1 and L2, have been discovered. Dereplication was performed using Reaxys, ChemSpider, and AntiBase. Mass features of existing natural products were annotated while one mass feature with an m/z value of 1387.6706 [M + H]+ could not be matched to any previously reported natural products.Antibiotics
New Metabolites From the Endophytic Fungus Cercophora samala Associated With Mitragyna inermishttps://doi.org/10.1177/1934578×211013220Mitragyna inermis is a small tree species that grows in West Africa that has been used in traditional medicine to treat a number of conditions. Two new metabolites from this tree species have been isolated and have had their structures elucidated by comparison of their spectroscopic data with those reported in AntiBase and by DFT calculations.Metabolomics
Combination of high-throughput microfluidics and FACS technologies to leverage the numbers game in natural product discoveryhttps://doi.org/10.1111/1751-7915.13872To facilitate the discovery of natural products, a screening method was developed using a combination of droplet microfluidics and fluorescence-activated cell sorting-based technologies. This method was utilized to assess a microbial environmental sample. To identify the natural products, molecular formula searches were performed using AntiBase.Antimicrobials
Screening for biologically active metabolites with endosymbiotic bacilli isolated from arthropodshttps://doi.org/10.1111/j.1574-6968.2002.tb11475.xEndosymbiotic bacteria from the genus Bacillus were isolated from different compartments of the gut of various insects and millipedes. The samples were screened for biologically active metabolites, which were isolated. Structure elucidation was done by a combination of NMR and HREI or DCI mass spectrometry. Their structures were determined with the aid of AntiBase, NMR: Aldrich Library, and spectrum collections (MS: NIST, WILEY).Metabolomics
Comprehensive Analysis of the Alternaria Mycobolome Using Mass Spectrometry Based Metabolomicshttps://doi.org/10.1002/mnfr.201900558Fourier-transform ion cyclotron resonance mass spectrometry (FTICR-MS) and LC-MS/MS are combined for the non-targeted and targeted analysis of the metabolome of three A. alternata isolates and one A. solani isolate. Due to the ultra-high resolution of FTICR-MS, unique molecular formulae are assigned to measured m/z signals. The molecular formulae are matched to entries of the databases AntiBase and Kyoto Encyclopedia of Genes and Genomes. The non-targeted analysis of the fungal extracts reveals variations in the secondary metabolite profile of A. alternata and A. solani. Differences in the biosynthesis of dibenzo-α-pyrones, perylene quinones, tentoxin, and tenuazonic acid of the A. alternata and A. solani isolates are determined applying targeted LC-MS/MS.Metabolomics
Signalling and Bioactive Metabolites from Streptomyces sp. RK44https://doi.org/10.3390%2Fmolecules25030460Chemical profiling of the RK44 extract using high-resolution electrospray ionization mass spectrometry (HR-ESIMS) and Global Natural Product Social (GNPS) molecular network (MN) [7] showed a cluster of low molecular weight metabolites with a characteristic 250 nm UV absorption, suggesting that they share a common chromophore skeleton. Database dereplication using AntiBase 2017 (WILEY) and other online databases (The Natural Products Atlas, ChemSpider) [8,9] revealed that these metabolites have not been previously described in the literature [10,11].Metabolomics
A selective antibiotic for Lyme diseasehttps://doi.org/10.1016/j.cell.2021.09.011An extract of S. hygroscopicus was separated into 40 fractions using high-performance liquid chromatography (HPLC). The fractions were tested for growth inhibition of B. burgdorferi, resulting in the isolation of a pure compound with a molecular mass of 511 Da (Figure 1A). The structure was determined by a combination of mass spectrometry (MS) and NMR analysis (Figures S1 and S2; Tables S1 and S2). Surprisingly, a search of AntiBase database revealed the identity of this compound to hygromycin A, a known antibiotic (Figure 1A).Antibiotics
Crude Extracts of Talaromyces Strains (Ascomycota) Affect Honey Bee (Apis mellifera) Resistance to Chronic Bee Paralysis Virushttps://doi.org/10.3390/v15020343Viruses are a large contributor to the global decline of honeybee populations. Introducing natural antiviral compounds from fungi to the diet of honeybees could limit the impact of such viruses. Seven strains of the fungal genus Talaromyces infected by chronic bee paralysis virus (CBPV) were examined. AntiBase 2017 and an in-house reference database were used to narrow down the molecular structure and to highlight compounds of interest. Three extracts (from strains B13, B18 and B30) were found to mitigate CBPV infections and increase the survival rate of bees.Metabolomics
Sargassum horneri (Turner) C. Agardh Extract Regulates Neuroinflammation In Vitro and In Vivohttps://doi.org/10.3390/cimb44110367Studies suggest that S. horneri can help prevent osteoporosis and control cholesterol, blood pressure and hyperlipidemia and cosmetics and functional foods containing S. horneri are known to have anti-aging, anti-allergic and whitening effects. Thus, the anti-neuroinflammatory effects of S. horneri extract on microglia were investigated. The active ingredient in S. horneri was confirmed using AntiBase, previously reported data, and LC-MS/MS analysis. S. horneri was found to elicit anti-neuroinflammatory effects by inhibiting phosphorylation of p38 MAPK and NF-κB and inhibited astrocytes and microglia activation in LPS-challenged mice brain.Anti-inflammatory
Fungal Species and Multi-Mycotoxin Associated with Post-Harvest Sorghum (Sorghum bicolor (L.) Moench) Grain in Eastern Ethiopiahttps://doi.org/10.3390/toxins14070473Sorghum is the main staple food crop in developing countries, but sorghum grain quantity and quality are affected by contaminating fungi both in the field and post-harvest stages. Samples of fungal species and multi-mycotoxins associated with sorghum grain in the post-harvest stage were examined. The allocation of the toxins to different species was done using AntiBase, previously reported data, and investigations of the metabolite profile of pure cultures of toxigenic fungi. The study revealed that the sorghum grains were significantly contaminated with co-occurrences of several mycotoxins and thus the importance of farmers being trained on the improved management of sorghum production.Mycotoxins