Afzeliindanone
Okpekon et al isolated an unusual new indanone from the shrub Uvaria afzelii Scot Elliot, grown in the West African sub-region, named afzeliindanone. The molecular formula is C16H14O3.
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How ML and AI Can Leverage Data to Streamline Projects and Find Insights
Richard Lee discusses the global trend around the development of machine learning (ML) and artificial intelligence (AI) capabilities. As utilization of ML/AI continues to grow, R&D organizations will likely continue to focus on how to normalize data into a format that can be fed into a ML/AI framework.
Redefining Pharmaceutical R&D Through AI and the Digitalized Physical DMTA Cycle
A new two-part white paper series from ACD/Labs examines how AI-enabled design-make-test-analyze (DMTA) cycles can overcome fragmented workflows in drug discovery and development. The series discusses how pharma/biotech organizations can leverage automation and informatics technologies to digitalize workflows empowering faster, robust, and more cost-effective innovation. Toronto, CANADA (September 25, 2025)—ACD/Labs, an informatics company that develops...
How to Benchmark your Digital Transformation Performance and AI-Readiness
Every R&D organization either has AI/ML projects underway or ambitions to implement them. Use our benchmarking pyramid to identify the current state of digitalization and AI-readiness in your project/department/organization, so you can plan effectively for more aspirational goals.
Plebeianiol A
Many corrections of erroneous structures published in the literature have been made with the help of Structure Elucidator Suite. In this example, we were interested to know what the result of using Structure Elucidator for the revision of the plebeianiol A structure would be if the NMR data presented in the work of Liang and collaborators were used.
Bacillusin A
R.R. Ravu and coworkers performed work searching for new antibiotics against drug-resistant bacteria. Preliminary fractionation of the crude extracts of the B. amyloliquefaciens subsp. plantarum strain AP183 afforded activity-enriched fractions that contained an apparently unknown active compound with strong UV absorptions. A scale-up fermentation of this Bacillus strain was conducted, leading to the isolation and identification of Bacillusin A (molecular formula C68H92O18).
Sarglaperoxide A
From investigating the constituents of Sarcandra glabra, P. Wang et al isolated a pair of structurally-related terpene lactones, sarglaperoxides A and B. The original experimental data related to Sarglaperoxide A (molecular formula C23H28O5) were used to challenge ACD/Structure Elucidator Suite and determine if the software could reliably elucidate this novel structure.
Alistonitrine A
Monoterpene Indole Alkaloids (MIAs) are found in Alstonia scholaris R. Br. (Apocynaceae) which originates in South Asia. People in the area have been using the bark and leaves as traditional medicines. Zhu and co-workers successfully isolated a new MIA, Alistonitrine A (molecular formula C21H25N3O3), which possesses an unprecedented caged monoterpene indole skeleton.
4-Bromobenzoic-biscognienyne A
4-Bromobenzoic-biscognienyne A (molecular formula C23H25O4Br) is relatively simple but its elucidation was chosen as a demonstrated approach, using ACD/Structure Elucidator, in situations where several equiprobable user assumptions ("axioms") should be checked to determine the right structure.
The Analytical Data Management Report 2022
From new instruments and software to the rise of the digital lab, the landscape of analytical chemistry data is constantly evolving. To stay on top of trends, we launch a comprehensive survey every few years focused on analytical chemistry data and its management. Here's what we learned.