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                  Page - 1 of 1                  Record - 1 of 3   [TOP]
Compound ID4021
Compound Structure
DOWNLOAD:
Plant SourceCallicarpa pilosissima     Common Name:
Source FamilyLamiaceae
Origin
Plant Part Used
Extract
Target BacteriaMycobacterium tuberculosis H37Rv
Assay / Test Done
Positive Control Used (conc.)
Inhibition [%]
Activity [MIC] µg/ml12 µg/ml
Activity (In terms of dilution)
Activity (Zone of inhibition in mm)
Active Compound IdentifiedEJMC39
PubChem IDNR
Ethnomedicinal Information
PubMed ID [Source Literature]
Extract Preparation
Chemical Classification [Active Compound]Alicyclic, Bicyclic, Diterpene, Terpene, Ester
Media / Broth Used [Antimicrobial Assay/Test]
Cytotoxicity Assay [AID]
Molecular Weight316.240
Molecular FormulaC21H32O2
SMILESC=C(C)[C@@H]1CCC2=C(CCC(=C2)C(C)C)[C@@]1(C)CCC(=O)OC
XLogP5.796
PSA26.300
H-bond Donor0
H-bond Acceptor2
No. of Rotatable Bond Count6
No. of Rings2
No. of N0
No. of O2
No. of S0
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

                  Record - 2 of 3   [TOP]
Compound ID4022
Compound Structure
DOWNLOAD:
Plant SourceCallicarpa pilosissima     Common Name:
Source FamilyLamiaceae
Origin
Plant Part Used
Extract
Target BacteriaMycobacterium tuberculosis H37Rv
Assay / Test Done
Positive Control Used (conc.)
Inhibition [%]
Activity [MIC] µg/ml21 µg/ml
Activity (In terms of dilution)
Activity (Zone of inhibition in mm)
Active Compound IdentifiedCallicarpic acid B
PubChem IDNR
Ethnomedicinal Information
PubMed ID [Source Literature]
Extract Preparation
Chemical Classification [Active Compound]Alicyclic, Bicyclic, Alkene, Quinone, Acid
Media / Broth Used [Antimicrobial Assay/Test]
Cytotoxicity Assay [AID]
Molecular Weight330.183
Molecular FormulaC20H26O4
SMILESOC(=O)CC[C@@]1(C)[C@H](C(=C)C)CCC2=C1C(=O)C=C(C2=O)C(C)C
XLogP2.820
PSA71.440
H-bond Donor1
H-bond Acceptor4
No. of Rotatable Bond Count5
No. of Rings2
No. of N0
No. of O4
No. of S0
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

                  Record - 3 of 3   [TOP]
Compound ID4091
Compound Structure
DOWNLOAD:
Plant SourceCallicarpa pilosissima     Common Name:
Source FamilyLamiaceae
Origin
Plant Part Used
Extract
Target BacteriaMycobacterium tuberculosis H37Rv
Assay / Test Done
Positive Control Used (conc.)
Inhibition [%]
Activity [MIC] µg/ml31.2 µg/ml
Activity (In terms of dilution)
Activity (Zone of inhibition in mm)
Active Compound IdentifiedEJMC197
PubChem IDNR
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 Weight1257.065
Molecular FormulaC85H140O6
SMILESCC1=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
XLogP31.835
PSA63.220
H-bond Donor0
H-bond Acceptor6
No. of Rotatable Bond Count45
No. of Rings8
No. of N0
No. of O6
No. of S0
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


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