{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["35(4)"],"submitter":["El Bakri Y"],"pubmed_abstract":["In the present work, we describe the extraction of a natural product namely 1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1<i>H</i>)-one, and its structure was confirmed by single crystal X-ray diffraction analysis. The conformations of the 5-, 6-, and 7-membered rings in the title compound, C<sub>15</sub>H<sub>24</sub>O<sub>2</sub>, have been probed by a Cremer-Pople puckering analysis. C-H···O hydrogen bonds generate chains in the crystal that stretch along the <i>c</i>-axis direction. The Hirshfeld surface analysis method was used to stabilize the crystal packing of the natural compound. Accompanied by experimental studies, quantum chemical calculations were also performed to compare the structural elucidation and the results of these geometrical parameters exhibited excellent"],"journal":["Journal of King Saud University. Science"],"pagination":["102628"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9984236"],"repository":["biostudies-literature"],"pubmed_title":["1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1<i>H</i>)-one, a natural product as a potential inhibitor of COVID-19: Extraction, crystal structure, and virtual screening approach."],"pmcid":["PMC9984236"],"pubmed_authors":["Mohamed SK","Mahmoud AA","Abdel-Raheem SAA","Ahmad S","Saravanan K","El Bakri Y","Goumri Said S","Mague JT","El-Sayed WM"],"additional_accession":[]},"is_claimable":false,"name":"1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1<i>H</i>)-one, a natural product as a potential inhibitor of COVID-19: Extraction, crystal structure, and virtual screening approach.","description":"In the present work, we describe the extraction of a natural product namely 1,4,9,9-tetramethyloctahydro-4,7-(epoxymethano)azulen-5(1<i>H</i>)-one, and its structure was confirmed by single crystal X-ray diffraction analysis. The conformations of the 5-, 6-, and 7-membered rings in the title compound, C<sub>15</sub>H<sub>24</sub>O<sub>2</sub>, have been probed by a Cremer-Pople puckering analysis. C-H···O hydrogen bonds generate chains in the crystal that stretch along the <i>c</i>-axis direction. The Hirshfeld surface analysis method was used to stabilize the crystal packing of the natural compound. Accompanied by experimental studies, quantum chemical calculations were also performed to compare the structural elucidation and the results of these geometrical parameters exhibited excellent","dates":{"release":"2023-01-01T00:00:00Z","publication":"2023 Jun","modification":"2026-05-28T11:54:12.09Z","creation":"2024-11-15T19:18:01.257Z"},"accession":"S-EPMC9984236","cross_references":{"pubmed":["36908997"],"doi":["10.1016/j.jksus.2023.102628"]}}