| Compound ID | 1657 |
| Compound Structure |  |
| Plant Source | Erythrina indica Common Name: |
| Source Family | Leguminosae |
| Origin | Ibadan, Nigeria |
| Plant Part Used | Root bark |
| Extract | Phenol |
| Target Bacteria | Mycobacterium smegmatis (ATCC 607) |
| Assay / Test Done | Agar Dilution - Streak Assay |
| Positive Control Used (conc.) | Streptomycin (1.7 µg/ml) |
| Inhibition [%] | |
| Activity [MIC] µg/ml | > 400 µg/ml |
| Activity (In terms of dilution) | |
| Activity (Zone of inhibition in mm) | |
| Active Compound Identified | Cajanin |
| PubChem ID | 5281706 |
| Ethnomedicinal Information | Trachoma, Elephantiasis, Microbial infections |
| PubMed ID [Source Literature] | 10820816 |
| Extract Preparation | Dried and ground root bark of Erythrina indica was successively extracted with a mixture of dichloro-methane-MeOH (1:1) and methanol. The dichloro-methane-MeOH (1:1) extract was concentrated to dryness |
| Chemical Classification [Active Compound] | Aromatic, Tricyclic, Flavonoid, Ether, Phenol |
| Media / Broth Used [Antimicrobial Assay/Test] | N/A |
| Cytotoxicity Assay [AID] | N/A |
| Molecular Weight | 300.063 |
| Molecular Formula | C16H12O6
|
| SMILES | O1c2c(c(=O)c(c3c(O)cc(O)cc3)c1)c(O)cc(OC)c2 |
| XLogP | 0.781 |
| PSA | 86.990 |
| H-bond Donor | 3 |
| H-bond Acceptor | 5 |
| No. of Rotatable Bond Count | 2 |
| No. of Rings | 3 |
| No. of N | 0 |
| No. of O | 6 |
| No. of S | 0 |
| Reference(s) | 1) Waffo AK, Azebaze GA, Nkengfack AE, Fomum ZT, Meyer M, Bodo B, van Heerden FR.Indicanines B and C, two isoflavonoid derivatives from the root bark of Erythrina indica.Phytochemistry. 2000 Apr;53(8):981-5
|
| Curator | |
| Compound ID | 3113 |
| Compound Structure |  |
| Plant Source | Erythrina indica Common Name:Indian Coral Tree (English), Paaribhadra, Paaribhadraka, Paarijaataka, Mandaara (Sanskrit) |
| Source Family | Leguminosae |
| Origin | Ibadan, Nigeria |
| Plant Part Used | Root bark |
| Extract | Phenol |
| Target Bacteria | Mycobacterium smegmatis (ATCC 607) |
| Assay / Test Done | Agar Dilution - Streak Assay |
| Positive Control Used (conc.) | Streptomycin (1.7 µg/ml) |
| Inhibition [%] | NR |
| Activity [MIC] µg/ml | 18.5 µg/ml |
| Activity (In terms of dilution) | NR |
| Activity (Zone of inhibition in mm) | NR |
| Active Compound Identified | Indicanine B |
| PubChem ID | NR |
| Ethnomedicinal Information | Trachoma, Elephantiasis, Microbial infections |
| PubMed ID [Source Literature] | 10820816 |
| Extract Preparation | Dichloromethane - methanol (1:1) |
| Chemical Classification [Active Compound] | Aromatic, Tetracyclic, Flavonoid, Coumarin, Benzopyran, Ether, Phenol |
| Media / Broth Used [Antimicrobial Assay/Test] | NR |
| Cytotoxicity Assay [AID] | NR |
| Molecular Weight | 366.110 |
| Molecular Formula | C21H18O6 |
| SMILES | O1C(C=Cc2c1cc1c(c2OC)c(c(c(=O)o1)c1ccc(cc1)O)O)(C)C |
| XLogP | 4.028 |
| PSA | 75.990 |
| H-bond Donor | 2 |
| H-bond Acceptor | 5 |
| No. of Rotatable Bond Count | 2 |
| No. of Rings | 4 |
| No. of N | 0 |
| No. of O | 6 |
| No. of S | 0 |
| Reference(s) | 1) Waffo AK, Azebaze GA, Nkengfack A E, Fomum ZT, Meyer M, Bodo B, Heerden FR. Indicanines B and C, two isoflavonoids derivatives from the root bark of Erythrina indica. Phytochemistry. 2003;53:981–985. 2000.
|
| Curator | KeyaMukherjee, vsheeba |
| Compound ID | 4047 |
| Compound Structure |  |
| Plant Source | Eriosema chinense Common Name: |
| Source Family | Leguminosae |
| Origin | |
| Plant Part Used | |
| Extract | |
| Target Bacteria | Mycobacterium tuberculosis H37Ra |
| 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 | Khonklonginol A |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Tetracyclic, Flavonoid, Benzopyran, Prenylated, Ether, Phenol |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 436.189 |
| Molecular Formula | C26H28O6
|
| SMILES | CC(=CCc1c2c(C(=O)[C@H](O)[C@@H](c3ccc(OC)cc3)O2)c(O)c2c1OC(C)(C)C=C2)C |
| XLogP | 3.951 |
| PSA | 85.220 |
| H-bond Donor | 2 |
| H-bond Acceptor | 6 |
| No. of Rotatable Bond Count | 4 |
| No. of Rings | 4 |
| 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
|
| Curator | |
| Compound ID | 4048 |
| Compound Structure |  |
| Plant Source | Eriosema chinense Common Name: |
| Source Family | Leguminosae |
| 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 | Khonklonginol B |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Tetracyclic, Flavonoid, Benzopyran, Ether, Prenylated, Phenol |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 436.189 |
| Molecular Formula | C26H28O6 |
| SMILES | CC(=CCc1c2c(C(=O)[C@@H](O)[C@@H](c3ccc(OC)cc3)O2)c(O)c2c1OC(C)(C)C=C2)C |
| XLogP | 3.951 |
| PSA | 85.220 |
| H-bond Donor | 2 |
| H-bond Acceptor | 6 |
| No. of Rotatable Bond Count | 4 |
| No. of Rings | 4 |
| 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
|
| Curator | |
| Compound ID | 4049 |
| Compound Structure |  |
| Plant Source | Eriosema chinense Common Name: |
| Source Family | Leguminosae |
| Origin | |
| Plant Part Used | |
| Extract | |
| Target Bacteria | Mycobacterium tuberculosis H37Ra |
| 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 | Khonklonginol H |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Tetracyclic, Flavonoid, Benzopyran, Ether, Prenylated, Phenol |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 436.189 |
| Molecular Formula | C26H28O6 |
| SMILES | CC(=CCc1c2c(C(=O)C[C@@H](c3c(O)cc(OC)cc3)O2)c(O)c2c1OC(C)(C)C=C2)C |
| XLogP | 3.323 |
| PSA | 85.220 |
| H-bond Donor | 2 |
| H-bond Acceptor | 6 |
| No. of Rotatable Bond Count | 4 |
| No. of Rings | 4 |
| 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
|
| Curator | |
| Compound ID | 4050 |
| Compound Structure |  |
| Plant Source | Eriosema chinense Common Name: |
| Source Family | Leguminosae |
| Origin | |
| Plant Part Used | |
| Extract | |
| Target Bacteria | Mycobacterium tuberculosis H37Ra |
| 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 | Lupinifolinol |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Tetracyclic, Flavonoid, Benzopyran, Prenylated, Phenol, Alcohol |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 422.173 |
| Molecular Formula | C25H26O6 |
| SMILES | CC(=CCc1c2c(C(=O)[C@H](O)[C@@H](c3ccc(O)cc3)O2)c(O)c2c1OC(C)(C)C=C2)C |
| XLogP | 3.432 |
| PSA | 96.220 |
| H-bond Donor | 3 |
| H-bond Acceptor | 6 |
| No. of Rotatable Bond Count | 3 |
| No. of Rings | 4 |
| 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
|
| Curator | |
| Compound ID | 4051 |
| Compound Structure |  |
| Plant Source | Eriosema chinense Common Name: |
| Source Family | Leguminosae |
| Origin | |
| Plant Part Used | |
| Extract | |
| Target Bacteria | Mycobacterium tuberculosis H37Ra |
| Assay / Test Done | |
| Positive Control Used (conc.) | |
| Inhibition [%] | |
| Activity [MIC] µg/ml | 12.5 µg/ml |
| Activity (In terms of dilution) | |
| Activity (Zone of inhibition in mm) | |
| Active Compound Identified | Dehydrolupinifolinol |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Tetracyclic, Flavonoid, Benzopyran, Prenylated, Phenol |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 420.157 |
| Molecular Formula | C25H24O6 |
| SMILES | CC(=CCc1c2c(c(=O)c(O)c(c3ccc(O)cc3)o2)c(O)c2c1OC(C)(C)C=C2)C |
| XLogP | 4.480 |
| PSA | 86.990 |
| H-bond Donor | 3 |
| H-bond Acceptor | 5 |
| No. of Rotatable Bond Count | 3 |
| No. of Rings | 4 |
| 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
|
| Curator | |
| Compound ID | 4052 |
| Compound Structure |  |
| Plant Source | Eriosema chinense Common Name: |
| Source Family | Leguminosae |
| Origin | |
| Plant Part Used | |
| Extract | |
| Target Bacteria | Mycobacterium tuberculosis H37Ra |
| Assay / Test Done | |
| Positive Control Used (conc.) | |
| Inhibition [%] | |
| Activity [MIC] µg/ml | 12.5 µg/ml |
| Activity (In terms of dilution) | |
| Activity (Zone of inhibition in mm) | |
| Active Compound Identified | Flemichin |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Tetracyclic, Flavonoid, Benzopyran, Prenylated, Phenol |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 422.173 |
| Molecular Formula | C25H26O6 |
| SMILES | CC(=CCc1c2c(C(=O)C[C@@H](c3c(O)cc(O)cc3)O2)c(O)c2c1OC(C)(C)C=C2)C |
| XLogP | 2.804 |
| PSA | 96.220 |
| H-bond Donor | 3 |
| H-bond Acceptor | 6 |
| No. of Rotatable Bond Count | 3 |
| No. of Rings | 4 |
| 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
|
| Curator | |
| Compound ID | 4053 |
| Compound Structure |  |
| Plant Source | Eriosema chinense Common Name: |
| Source Family | Leguminosae |
| Origin | |
| Plant Part Used | |
| Extract | |
| Target Bacteria | Mycobacterium tuberculosis H37Ra |
| Assay / Test Done | |
| Positive Control Used (conc.) | |
| Inhibition [%] | |
| Activity [MIC] µg/ml | 12.5 µg/ml |
| Activity (In terms of dilution) | |
| Activity (Zone of inhibition in mm) | |
| Active Compound Identified | Eriosemaone A |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Tetracyclic, Flavonoid, Benzopyran, Prenylated, Phenol |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 422.173 |
| Molecular Formula | C25H26O6 |
| SMILES | Oc1c2C(=O)C[C@@H](c3c(O)cc(O)cc3)Oc2c2C=CC(C)(C)Oc2c1CC=C(C)C |
| XLogP | 2.804 |
| PSA | 96.220 |
| H-bond Donor | 3 |
| H-bond Acceptor | 6 |
| No. of Rotatable Bond Count | 3 |
| No. of Rings | 4 |
| 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
|
| Curator | |
| Compound ID | 4054 |
| Compound Structure |  |
| Plant Source | Eriosema chinense Common Name: |
| Source Family | Leguminosae |
| Origin | |
| Plant Part Used | |
| Extract | |
| Target Bacteria | Mycobacterium tuberculosis H37Ra |
| Assay / Test Done | |
| Positive Control Used (conc.) | |
| Inhibition [%] | |
| Activity [MIC] µg/ml | 12.5 µg/ml |
| Activity (In terms of dilution) | |
| Activity (Zone of inhibition in mm) | |
| Active Compound Identified | Lupinifolin |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Tetracyclic, Flavonoid, Benzopyran, Prenylated, Phenol |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 406.178 |
| Molecular Formula | C25H26O5 |
| SMILES | CC(=CCc1c2c(C(=O)C[C@@H](c3ccc(O)cc3)O2)c(O)c2c1OC(C)(C)C=C2)C |
| XLogP | 3.767 |
| PSA | 75.990 |
| H-bond Donor | 2 |
| H-bond Acceptor | 5 |
| No. of Rotatable Bond Count | 3 |
| No. of Rings | 4 |
| No. of N | 0 |
| No. of O | 5 |
| 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
|
| Curator | |
| Compound ID | 4055 |
| Compound Structure |  |
| Plant Source | Derris indica Common Name: |
| Source Family | Leguminosae |
| Origin | |
| Plant Part Used | |
| Extract | |
| Target Bacteria | Mycobacterium tuberculosis H37Ra |
| 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 | EJMC146 |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Tetracyclic, Flavonoid, Benzopyran, O-Acetyl, Phenol |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 484.137 |
| Molecular Formula | C25H24O10 |
| SMILES | Oc1c2c(=O)c(OC)c(c3ccc(O)cc3)oc2c2[C@@H](OC(=O)C)[C@@H](OC(=O)C)C(C)(C)Oc2c1 |
| XLogP | 2.513 |
| PSA | 128.590 |
| H-bond Donor | 2 |
| H-bond Acceptor | 9 |
| No. of Rotatable Bond Count | 6 |
| No. of Rings | 4 |
| No. of N | 0 |
| No. of O | 10 |
| 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
|
| Curator | |
| Compound ID | 4056 |
| Compound Structure |  |
| Plant Source | Derris indica Common Name: |
| Source Family | Leguminosae |
| 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 | Demethoxykanugin |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Tetracyclic, Flavonoid, Ether |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 326.079 |
| Molecular Formula | C18H14O6
|
| SMILES | COc1c(c2ccc3OCOc3c2)oc2cc(OC)ccc2c1=O |
| XLogP | 2.986 |
| PSA | 53.990 |
| H-bond Donor | 0 |
| H-bond Acceptor | 5 |
| No. of Rotatable Bond Count | 3 |
| No. of Rings | 4 |
| 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
|
| Curator | |
| Compound ID | 4057 |
| Compound Structure |  |
| Plant Source | Derris indica Common Name: |
| Source Family | Leguminosae |
| 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 | Lacheolatin B |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Tetracyclic, Flavonoid, Furanoid |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 262.063 |
| Molecular Formula | C17H10O3
|
| SMILES | O=c1c2ccc3c(cco3)c2oc(c2ccccc2)c1 |
| XLogP | 4.287 |
| PSA | 30.210 |
| H-bond Donor | 0 |
| H-bond Acceptor | 2 |
| No. of Rotatable Bond Count | 1 |
| No. of Rings | 4 |
| No. of N | 0 |
| No. of O | 3 |
| 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
|
| Curator | |
| Compound ID | 4058 |
| Compound Structure |  |
| Plant Source | Derris indica Common Name: |
| Source Family | Leguminosae |
| 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 | Maackiain |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Tetracyclic, Flavonoid, Benzopyran, Ether, Phenol |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 284.068 |
| Molecular Formula | C16H12O5
|
| SMILES | Oc1ccc2[C@@H]3Oc4c(cc5c(OCO5)c4)[C@@H]3COc2c1 |
| XLogP | 1.797 |
| PSA | 57.150 |
| H-bond Donor | 1 |
| H-bond Acceptor | 5 |
| No. of Rotatable Bond Count | 0 |
| No. of Rings | 5 |
| No. of N | 0 |
| No. of O | 5 |
| 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
|
| Curator | |
| Compound ID | 4059 |
| Compound Structure |  |
| Plant Source | Dalbergia parviflora Common Name: |
| Source Family | Leguminosae |
| Origin | |
| Plant Part Used | |
| Extract | |
| Target Bacteria | Mycobacterium tuberculosis H37Ra |
| Assay / Test Done | |
| Positive Control Used (conc.) | |
| Inhibition [%] | |
| Activity [MIC] µg/ml | 12.5 µg/ml |
| Activity (In terms of dilution) | |
| Activity (Zone of inhibition in mm) | |
| Active Compound Identified | Pinocembrine |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Tricyclic, Flavonoid, Phenol |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 256.074 |
| Molecular Formula | C15H12O4
|
| SMILES | O=C1c2c(cc(cc2OC(C1)c1ccccc1)O)O |
| XLogP | 2.493 |
| PSA | 66.760 |
| H-bond Donor | 2 |
| H-bond Acceptor | 4 |
| No. of Rotatable Bond Count | 1 |
| No. of Rings | 3 |
| No. of N | 0 |
| No. of O | 4 |
| 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
|
| Curator | |
| Compound ID | 4060 |
| Compound Structure |  |
| Plant Source | Dalbergia parviflora Common Name: |
| Source Family | Leguminosae |
| 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 | Dalparvone |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Tricyclic, Flavonoid, Ether, Phenol |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 330.074 |
| Molecular Formula | C17H14O7
|
| SMILES | O=c1c2c(cc(cc2occ1c1cc(O)c(OC)cc1OC)O)O |
| XLogP | 0.337 |
| PSA | 96.220 |
| H-bond Donor | 3 |
| H-bond Acceptor | 6 |
| No. of Rotatable Bond Count | 3 |
| No. of Rings | 3 |
| No. of N | 0 |
| No. of O | 7 |
| 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
|
| Curator | |
| Compound ID | 4071 |
| Compound Structure |  |
| Plant Source | Dalbergia parviflora Common Name: |
| Source Family | Leguminosae |
| 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 | Dalparvinene |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Flavonoid, Ether, Phenol |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 286.121 |
| Molecular Formula | C17H18O4
|
| SMILES | Oc1ccc(/C=C/Cc2ccc(OC)c(O)c2OC)cc1 |
| XLogP | 3.503 |
| PSA | 58.920 |
| H-bond Donor | 2 |
| H-bond Acceptor | 4 |
| No. of Rotatable Bond Count | 5 |
| No. of Rings | 2 |
| No. of N | 0 |
| No. of O | 4 |
| 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
|
| Curator | |
| Compound ID | 4127 |
| Compound Structure |  |
| Plant Source | Derris indica Common Name: |
| Source Family | Leguminosae |
| 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 | 3,7-Dimethoxyflavone |
| PubChem ID | NR |
| Ethnomedicinal Information | |
| PubMed ID [Source Literature] | |
| Extract Preparation | |
| Chemical Classification [Active Compound] | Aromatic, Tricyclic, Benzopyrone, Flavonoid, Ether |
| Media / Broth Used [Antimicrobial Assay/Test] | |
| Cytotoxicity Assay [AID] | |
| Molecular Weight | 282.089 |
| Molecular Formula | C17H14O4 |
| SMILES | COc1c(c2ccccc2)oc2cc(OC)ccc2c1=O |
| XLogP | 4.580 |
| PSA | 35.530 |
| H-bond Donor | 0 |
| H-bond Acceptor | 3 |
| No. of Rotatable Bond Count | 3 |
| No. of Rings | 3 |
| No. of N | 0 |
| No. of O | 4 |
| 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
|
| Curator | |
