| Compound ID | 4117 |
| Compound Structure |  |
| Plant Source | Ipomoea tyrianthina Common Name: |
| Source Family | Convolvulaceae |
| Origin | |
| Plant Part Used | |
| Extract | |
| Target Bacteria | Mycobacterium tuberculosis H37Rv ATCC 27295 |
| Assay / Test Done | |
| Positive Control Used (conc.) | |
| Inhibition [%] | |
| Activity [MIC] µg/ml | 25 µg/ml |
| Activity (In terms of dilution) | |
| Activity (Zone of inhibition in mm) | |
| Active Compound Identified | EJMC239 |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Alicyclic, Fattyacid, Tyrianthinic acids, Glycolipid, Glycoside, Acylated |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 938.509 |
| Molecular Formula | C45H78O20
|
| SMILES | O[C@H]1[C@H](O)[C@H]2O[C@H]3[C@H](O[C@H]4[C@H](OC(=O)C(CC)C)[C@H](OC(=O)CCCCCCCCCC(O[C@@H]2O[C@@H]1C)CCCCC)[C@@H](O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O1)[C@H](C)O4)[C@@H](O)[C@H](O)[C@@H](CO)O3 |
| XLogP | 4.121 |
| PSA | 288.280 |
| H-bond Donor | 8 |
| H-bond Acceptor | 20 |
| No. of Rotatable Bond Count | 11 |
| No. of Rings | 5 |
| No. of N | 0 |
| No. of O | 20 |
| No. of S | 0 |
| Reference(s) | 1) In silico Comparison of Antimycobacterial Natural Products with Known Antituberculosis Drugs. Marlene Espinoza-Moraga, Nicholas M. Njuguna, Grace Mugumbate, Julio Caballero, and Kelly Chibale. Journal of Chemical Information and Modeling 2013 53 (3), 649-660
2) García, A., Bocanegra-García, V., Palma-Nicolás, J. P., Rivera, G. Vennerstrom, J. L. Recent Advances in Antitubercular Natural Products. Eur. J. Med. Chem. 2012, 49, 1-23
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| Curator | |
