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ACD/Labs Blog

Callyspongiolide Macrolides have been reported from various marine macroorganisms, but are especially prominent for marine sponges. Many macrolides display potent anti-proliferative properties against cancer cells, making them promising leads for the development of new chemo-therapeutic agents. Due to their unusual structures and pronounced bioactivity, these compounds continue to be exciting targets for realizing a total...

Tronoharine was isolated in a small amount as a minor alkaloid from a sample of T. corymbosa and given a proposed structure. In a more recent work, it was obtained in a more significant amount, which enabled the authors to reevaluate the previously proposed structure. Structure Elucidator Suite was used to confirm the newly proposed structure of Tronoharine ((molecular formula C21H24N2O2).

Zhao et al isolated two novel rearranged triterpenoids from the leaves and twigs of A. chensiensis.—Spirochensilides A and B. The spectroscopic data used to elucidate the structure of Spirochensilide A (molecular formula C30H42O5), a compound containing unprecedented spiro-[5,6]system, were used to challenge ACD/Structure Elucidator Suite.

S.P. Wong  et al investigated the alkaloid content of K. arborea Blume, and reported the isolation and structure determination of a new pentacyclic monoterpenoid indole alkaloid, Arboridinine (molecular formula C19H22N2O), characterized by an unprecedented molecular skeleton.

Two heterodimers comprising an anthraquinone moiety linked to a 3-methylbenzodihydroisocoumarin unit were isolated from P. kaurabassana tubers. The NMR spectroscopic data presented therein were used by us to challenge the ACD/Structure Elucidator system, by attempting to successfully elucidate structure 1 (molecular formula C31H24O10).

From 2012 to 2015, I had the privilege to be involved in two collaborations aimed at elucidating 3 novel unknown compounds. The goals of both projects were to solve the three unknowns: two natural products and a synthetic product. I used a Computer-Assisted Structure Elucidation (CASE) software to explore thousands of isomers to find the...

Fan et al isolated two PPAPs, Garcimulins A and B, including a pair of enantiomers [(+)-Garcimulin A and (-)-Garcimulin A)] with the unique caged tetracyclo[,5.09,13]tridecane skeleton from the leaves and twigs of G. multiflora. The spectroscopic 1D and 2D NMR data used by the authors for structure elucidation of Garcimulin A (molecular formula C38H50O6) were input into ACD/Structure Elucidator Suite.

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).

The authors' efforts focusing on lingzhi meroterpenoids from G. sinensis led to the isolation of a meroterpenoidal hybrid metabolite, called Sinensilactam A (molecular formula C20H21NO8), which contains a rare 2H-pyrrolo[2,1-b][1,3]- oxazin-6(7H)-ring system.

Wang and coworkers collected the branches and leaves of Croton laevigatus and performed an intensive chemical analysis. They isolated and elucidated structures of two diterpenoids, laevinoids A (molecular formula C20H22O5) and B, which represent a new rearranged ent-clerodane scaffold with an unusual 3/5 bicyclic motif.