| Compound ID | 4031 |
| Compound Structure |  |
| Plant Source | Pedilanthus tithymaloides Common Name: |
| Source Family | Euphorbiaceae |
| Origin | |
| Plant Part Used | |
| Extract | |
| Target Bacteria | Mycobacterium tuberculosis H37Ra |
| Assay / Test Done | |
| Positive Control Used (conc.) | |
| Inhibition [%] | |
| Activity [MIC] µg/ml | 50 µg/ml |
| Activity (In terms of dilution) | |
| Activity (Zone of inhibition in mm) | |
| Active Compound Identified | EJMC50 |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Alicyclic, Bicyclic, Terpene, Diterpene, Jatrophane, Benzoyl, Acetyl, Alcohol |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 758.315 |
| Molecular Formula | C39H50O15
|
| SMILES | C[C@@H]1[C@H](OC(=O)c2ccccc2)[C@H]2[C@@]([C@H]1OC(=O)C)(OC(=O)C)[C@H](/C(=CCC([C@H]([C@H](/C(=C([C@H]2O)/C)/OC(=O)C)OC(=O)C)OC(=O)C)(C)C)/C)OC(=O)C |
| XLogP | 5.238 |
| PSA | 204.330 |
| H-bond Donor | 1 |
| H-bond Acceptor | 15 |
| No. of Rotatable Bond Count | 15 |
| No. of Rings | 3 |
| No. of N | 0 |
| No. of O | 15 |
| 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 | |
