13C-NMR dereplication of Garcinia extracts: Predicted chemical shifts as reliable databases

Bruguière, Antoine and Derbré, Séverine and Coste, Chloé and Le Bot, Maxime and Siegler, Benjamin and Leong, Sow Tein and Sulaiman, Syazreen Nadia and Awang, Khalijah and Richomme, Pascal (2018) 13C-NMR dereplication of Garcinia extracts: Predicted chemical shifts as reliable databases. Fitoterapia, 131. pp. 59-64. ISSN 0367-326X, DOI https://doi.org/10.1016/j.fitote.2018.10.003.

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Official URL: https://doi.org/10.1016/j.fitote.2018.10.003


Usually isolated from Garcinia (Clusiaceae) or Hypericum (Hypericaceae) species, some Polycyclic Polyprenylated AcylPhloroglucinols (PPAPs) have been recently reported as potential research tools for immunotherapy. Aiming at exploring the chemodiversity of PPAPs amongst Garcinia genus, a dereplication process suitable for such natural compounds has been developed. Although less sensitive than mass spectrometry, NMR spectroscopy is perfectly reproducible and allows stereoisomers distinction, justifying the development of 13C-NMR strategies. Dereplication requires the use of databases (DBs). To define if predicted DBs were accurate enough as dereplication tools, experimental and predicted δC of natural products usually isolated from Clusiaceae were compared. The ACD/Labs commercial software allowed to predict 73% of δC in a 1.25 ppm range around the experimental values. Consequently, with these parameters, the major PPAPs from a Garcinia bancana extract were successfully identified using a predicted DB.

Item Type: Article
Uncontrolled Keywords: Clusiaceae; Database; 13C-NMR Dereplication; Garcinia; PPAPs; Prediction software
Subjects: Q Science > Q Science (General)
Q Science > QD Chemistry
Divisions: Faculty of Science > Department of Chemistry
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 11 Sep 2019 04:34
Last Modified: 11 Sep 2019 04:34
URI: http://eprints.um.edu.my/id/eprint/22295

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