| Compound ID | 4091 |
| Compound Structure |  |
| Plant Source | Callicarpa pilosissima Common Name: |
| Source Family | Lamiaceae |
| Origin | |
| Plant Part Used | |
| Extract | |
| Target Bacteria | Mycobacterium tuberculosis H37Rv |
| Assay / Test Done | |
| Positive Control Used (conc.) | |
| Inhibition [%] | |
| Activity [MIC] µg/ml | 31.2 µg/ml |
| Activity (In terms of dilution) | |
| Activity (Zone of inhibition in mm) | |
| Active Compound Identified | EJMC197 |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Alicyclic, Tocopheride, Trimeric, Benzopyran, Ether |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 1257.065 |
| Molecular Formula | C85H140O6
|
| SMILES | CC1=C(C)C(=O)C2([C@]34[C@@]1(Oc1c(C3)c3c(cc1)O[C@](CC3)(C)CCCCCCCCCCCCCCCC)O[C@](CC4)(C)CCCCCCCCCCCCCCCC)CCc1c3CC[C@@](C)(CCCCCCCCCCCCCCCC)Oc3c(C)c(C)c1O2 |
| XLogP | 31.835 |
| PSA | 63.220 |
| H-bond Donor | 0 |
| H-bond Acceptor | 6 |
| No. of Rotatable Bond Count | 45 |
| No. of Rings | 8 |
| No. of N | 0 |
| No. of O | 6 |
| 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 | |
