BioPhytMol: A database of Phytomolecules against Mycobacteria

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Page - 1 of 2 Record - 1 of 37 [TOP]

Compound ID

1412

Compound Structure

Plant Source

Cephaelis dichroa Common Name:

Source Family

Rubiaceae

Origin

Mexico

Plant Part Used

Aerial

Extract

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Microplate Alamar Blue Assay (MABA)

Positive Control Used (conc.)

Isoniazid (0.06 µg/ml), Ethambutol (2 µg/ml), Rifampin (0.06 µg/ml), Streptomycin (0.50 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

> 50 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Strictosidine

PubChem ID

161336

Ethnomedicinal Information

Tuberculosis

PubMed ID [Source Literature]

Extract Preparation

N/A

Chemical Classification [Active Compound]

Aromatic, Tricyclic, Alkaloid, Indole, Pyran, Ester, Sugar

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

530.226

Molecular Formula

C₂₇H₃₄N₂O₉

SMILES

O([C@@H]1OC=C([C@@H](C[C@@H]2NCCc3c2[nH]c2c3cccc2)[C@H]1C=C)C(=O)OC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO

XLogP

1.559

PSA

162.730

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) María del Rayo Camacho-Corona, Juan Manuel de Jesús Favela-Hernández, Omar González-Santiago, Elvira Garza-González, Gloria María Molina-Salinas, Salvador Said-Fernández, Guillermo Delgado, Julieta Luna-Herrerae.Evaluation of Some Plant-derived Secondary Metabolites Against Sensitive and Multidrug-resistant Mycobacterium tuberculosis.J. Mex. Chem. Soc. 2009, 53(2), 71-75

Curator

Record - 2 of 37 [TOP]

Compound ID

1414

Compound Structure

Plant Source

Cephaelis dichroa Common Name:

Source Family

Rubiaceae

Origin

Mexico

Plant Part Used

Aerial

Extract

Target Bacteria

Mycobacterium tuberculosis (345)

Assay / Test Done

Microplate Alamar Blue Assay (MABA)

Positive Control Used (conc.)

Streptomycin (3.125 µg/ml), Isoniazid (< 50 µg/ml), Ethambutol (12.50 µg/ml), Rifampin (< 50 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

100 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Strictosidine

PubChem ID

161336

Ethnomedicinal Information

Tuberculosis

PubMed ID [Source Literature]

Extract Preparation

N/A

Chemical Classification [Active Compound]

Aromatic, Tricyclic, Alkaloid, Indole, Pyran, Ester, Sugar

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

530.226

Molecular Formula

C₂₇H₃₄N₂O₉

SMILES

O([C@@H]1OC=C([C@@H](C[C@@H]2NCCc3c2[nH]c2c3cccc2)[C@H]1C=C)C(=O)OC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO

XLogP

1.559

PSA

162.730

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

Curator

Record - 3 of 37 [TOP]

Compound ID

1416

Compound Structure

Plant Source

Cephaelis dichroa Common Name:

Source Family

Rubiaceae

Origin

Mexico

Plant Part Used

Aerial

Extract

Target Bacteria

Mycobacterium tuberculosis (M12)

Assay / Test Done

Microplate Alamar Blue Assay (MABA)

Positive Control Used (conc.)

Streptomycin (12.50 µg/ml), Isoniazid (< 50 µg/ml), Ethambutol (12.50 µg/ml), Rifampin (< 50 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

> 200 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Strictosidine

PubChem ID

161336

Ethnomedicinal Information

Tuberculosis

PubMed ID [Source Literature]

Extract Preparation

N/A

Chemical Classification [Active Compound]

Aromatic, Tricyclic, Alkaloid, Indole, Pyran, Ester, Sugar

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

530.226

Molecular Formula

C₂₇H₃₄N₂O₉

SMILES

O([C@@H]1OC=C([C@@H](C[C@@H]2NCCc3c2[nH]c2c3cccc2)[C@H]1C=C)C(=O)OC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO

XLogP

1.559

PSA

162.730

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

Curator

Record - 4 of 37 [TOP]

Compound ID

1418

Compound Structure

Plant Source

Cephaelis dichroa Common Name:

Source Family

Rubiaceae

Origin

Mexico

Plant Part Used

Aerial

Extract

Target Bacteria

Mycobacterium tuberculosis (M20)

Assay / Test Done

Microplate Alamar Blue Assay (MABA)

Positive Control Used (conc.)

Streptomycin (25 µg/ml), Isoniazid (< 50 µg/ml), Ethambutol (12.50 µg/ml), Rifampin (< 50 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

200 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Strictosidine

PubChem ID

161336

Ethnomedicinal Information

Tuberculosis

PubMed ID [Source Literature]

Extract Preparation

N/A

Chemical Classification [Active Compound]

Aromatic, Tricyclic, Alkaloid, Indole, Pyran, Ester, Sugar

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

530.226

Molecular Formula

C₂₇H₃₄N₂O₉

SMILES

O([C@@H]1OC=C([C@@H](C[C@@H]2NCCc3c2[nH]c2c3cccc2)[C@H]1C=C)C(=O)OC)[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO

XLogP

1.559

PSA

162.730

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

Curator

Record - 5 of 37 [TOP]

Compound ID

1479

Compound Structure

Plant Source

Clausena excavata Burm. f. Common Name:Clausena (English)

Source Family

Rutaceae

Origin

India

Plant Part Used

Rhizome

Extract

Hexane

Target Bacteria

Mycobacterium tuberculosis

Assay / Test Done

Microplate Alamar Blue Assay (MABA)

Positive Control Used (conc.)

Isoniazid (0.040 – 0.090 µg/ml), Kanamycin sulphate (2 – 5 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

50 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

3 - Methoxycarbonylcarbazole

PubChem ID

Ethnomedicinal Information

Fever, indigestion, malaria, colic, muscular pain, diuretic and as tonic; the allied species C. wampi Blanco for bronchitis, in Thai folk medicine for cold

PubMed ID [Source Literature]

12624822

Extract Preparation

N/A

Chemical Classification [Active Compound]

Aromatic, Tricyclic, Alkaloid, Carbazole, Ester

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

225.079

Molecular Formula

C₁₄H₁₁NO₂

SMILES

[nH]1c2c(c3c1ccc(c3)C(=O)OC)cccc2

XLogP

3.425

PSA

42.090

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Sunthitikawinsakul A, Kongkathip N, Kongkathip B, Phonnakhu S, Daly JW, Spande TF, Nimit Y, Rochanaruangrai S.Coumarins and carbazoles from Clausena excavata exhibited antimycobacterial and antifungal activities.Planta Med. 2003 Feb;69(2):155-7

2) Kirtikar, K.R., Basu, B.D., 1935. Indian Medicinal Plants, vols. 1–4. Lalit Mohan Basu, Allahabad, India

Curator

Record - 6 of 37 [TOP]

Compound ID

1624

Compound Structure

Plant Source

Elateriospermum tapos Blume Common Name:

Source Family

Euphorbiaceae

Origin

Thailand

Plant Part Used

Leaf

Extract

Target Bacteria

Mycobacterium tuberculosis H37Ra

Assay / Test Done

Microplate Alamar Blue assay (MABA)

Positive Control Used (conc.)

Isoniazid (0.05 µg/ml), Kanamycin (1.25 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

3.13 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

2, 3 - Seco - Taraxer - 14 - Ene - 2, 3, 28 - Trioic Acid 2, 3 - Dimethyl Ester

PubChem ID

44448123

Ethnomedicinal Information

Tuberculosis

PubMed ID [Source Literature]

18179177

Extract Preparation

N/A

Chemical Classification [Active Compound]

Alicyclic, Tetracyclic, Terpene, Triterpene, Ester, Acid

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

530.361

Molecular Formula

C₃₂H₅₀O₆

SMILES

OC(=O)[C@]12C([C@]3(C(=CC1)[C@]1(C([C@](C(CC1)C(C)(C)C(=O)OC)(CC(=O)OC)C)CC3)C)C)CC(CC2)(C)C

XLogP

7.979

PSA

89.900

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Pattamadilok D, Suttisri R.Seco-terpenoids and other constituents from Elateriospermum tapos.J Nat Prod. 2008 Feb;71(2):292-4

Curator

Record - 7 of 37 [TOP]

Compound ID

2052

Compound Structure

Plant Source

Lippia alba (Miller) N. E.Brown Common Name:

Source Family

Verbenaceae

Origin

Colombia, Puerto Rico, India

Plant Part Used

Leaf, stem

Extract

Essential oil (2.5 %)

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Macrodilution method in glass tubes

Positive Control Used (conc.)

Rifampin (0.50 µg/ml), Isoniazid (0.03 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

130 ± 95 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Geranyl acetate (3.6 %)

PubChem ID

1549026

Ethnomedicinal Information

Digestive troubles in general, nausea, bronchitis, sore throat, flu, cough, cold, hypertension, skin diseases, wounds, stomach ache, nervous complaints, folklore medicine of Puerto Rico

PubMed ID [Source Literature]

19753839

Extract Preparation

N/A

Chemical Classification [Active Compound]

Aliphatic, Alkene, Ester

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

196.146

Molecular Formula

C₁₂H₂₀O₂

SMILES

O(C/C=C(/CCC=C(C)C)C)C(=O)C

XLogP

3.264

PSA

26.300

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Bueno-Sánchez JG, Martínez-Morales JR, Stashenko EE, Ribón W.Anti-tubercular activity of eleven aromatic and medicinal plants occurring in Colombia.Biomedica. 2009 Mar;29(1):51-60

2) Thierry Hennebelle, Sevser Sahpaz, Henry Joseph, François Bailleul.Ethnopharmacology of Lippia alba.Journal of Ethnopharmacology, Volume 116, Issue 2, 5 March 2008, Pages 211-222

Curator

Record - 8 of 37 [TOP]

Compound ID

2614

Compound Structure

Plant Source

Solidago canadensis L. Common Name:Goldenrod, Woundwort

Source Family

Asteraceae (Compositae)

Origin

North America

Plant Part Used

Extract

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Radiorespirometric Bioassay

Positive Control Used (conc.)

Rifampin (0.25 - 0.125 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

25 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

(2Z)-8-dehydromatricaria ester

PubChem ID

Ethnomedicinal Information

Urinary and kidney infections and stones, catarrh. The plant has a cleansing action on the kidneys, and a reputation for clearing upper respiratory mucus

PubMed ID [Source Literature]

9810277

Extract Preparation

N/A

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Ester

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

174.068

Molecular Formula

C₁₁H₁₀O₂

SMILES

C(=O)(OC)/C=C/C#CC#C/C=C/C

XLogP

3.071

PSA

26.300

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Lu T, Cantrell CL, Robbs SL, Franzblau SG, Fischer NH.Antimycobacterial matricaria esters and lactones from Astereae species.Planta Med. 1998 Oct;64(7):665-7

2) http://www.anniesremedy.com/herb_detail365.php

Curator

Record - 9 of 37 [TOP]

Compound ID

2824

Compound Structure

Plant Source

Zanthoxylum wutaiense Common Name:

Source Family

Rutaceae

Origin

China

Plant Part Used

Root, wood

Extract

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Positive Control Used (conc.)

Inhibition [%]

Activity [MIC] µg/ml

35 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Methyl 7 - Methoxyanodendroate

PubChem ID

24970510

Ethnomedicinal Information

Tuberculosis

PubMed ID [Source Literature]

18564877

Extract Preparation

N/A

Chemical Classification [Active Compound]

Aromatic, Bicyclic, Furanoid, Ester, Ether

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

266.115

Molecular Formula

C₁₄H₁₈O₅

SMILES

O1[C@H](C(O)(C)C)Cc2c1c(OC)cc(c2)C(=O)OC

XLogP

1.508

PSA

64.990

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Huang HY, Ishikawa T, Peng CF, Tsai IL, Chen IS.Constituents of the root wood of Zanthoxylum wutaiense with antitubercular activity.J Nat Prod. 2008 Jul;71(7):1146-51

Curator

Record - 10 of 37 [TOP]

Compound ID

2960

Compound Structure

Plant Source

Haloxylon salicornicum Bunge ex Boiss Common Name:NR

Source Family

Chenopodiaceae

Origin

Pakistan, Egypt, Jordan, Palestine, Iran, Iraq and Kuwait (in unfertile areas)

Plant Part Used

Whole plant

Extract

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Micro Broth Dilution Method

Positive Control Used (conc.)

Isoniazid (0.02 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

100 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Olean-12(13) en-3β-hexadecanoate

PubChem ID

Ethnomedicinal Information

PubMed ID [Source Literature]

20542692

Extract Preparation

Methanol extract further partitioned with water and hexane. The water layer was further extracted with chloroform and subjected to silica gel column chromatography

Chemical Classification [Active Compound]

Alicyclic, Pentacyclic, Terpene, Triterpene, Ester

Media / Broth Used [Antimicrobial Assay/Test]

Middlebrook 7H9 broth

Cytotoxicity Assay [AID]

Molecular Weight

692.647

Molecular Formula

C₄₈H₈₄O₂

SMILES

C1C[C@@H](C([C@]2([C@]1([C@H]1[C@@](CC2)([C@]2(C(=CC1)[C@]1([C@@](CC2)(CCC(C1)(C)C)C)C)C)C)C)C)(C)C)OC(=O)CCCCCCCCCCCCCCC

XLogP

20.954

PSA

26.300

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Bibi N, Tanoli SA, Farheen S, Afza N, Siddiqi S, Zhang Y, Kazmi SU, Malik A.In vitro antituberculosis activities of the constituents isolated from Haloxylon salicornicum.Bioorg Med Chem Lett. 2010 Jul 15;20(14):4173-6

Curator

KeyaMukherjee, vsheeba

Record - 11 of 37 [TOP]

Compound ID

3388

Compound Structure

Plant Source

Chrysoma pauciflosculosa (Michx.) Greene Common Name:NR

Source Family

Asteraceae (Compositae)

Origin

Plant Part Used

Root

Extract

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Radiorespirometric Bioassay

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

(2E, 8Z) Matricaria ester

PubChem ID

Ethnomedicinal Information

PubMed ID [Source Literature]

9810277

Extract Preparation

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Ester

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Molecular Weight

174.068

Molecular Formula

C₁₁H₈O₂

SMILES

C(#CC#C/C=C/[CH])/C=C/C(=O)OC

XLogP

3.071

PSA

26.300

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Lu T, Cantrell CL, Robbs SL, Franzblau SG, Fischer NH.Antimycobacterial matricaria esters and lactones from Astereae species.Planta Med. 1998 Oct;64(7):665-7

Curator

Farzana-shamsudeen, vikramjitmandal

Record - 12 of 37 [TOP]

Compound ID

3389

Compound Structure

Plant Source

Chrysoma pauciflosculosa (Michx.) Greene Common Name:NR

Source Family

Asteraceae (Compositae)

Origin

Plant Part Used

Root

Extract

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Radiorespirometric Bioassay

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

(2Z, 8Z) Matricaria ester

PubChem ID

Ethnomedicinal Information

PubMed ID [Source Literature]

9810277

Extract Preparation

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Ester, Acyl

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Molecular Weight

272.105

Molecular Formula

C₁₆H₁₆O₄

SMILES

C(#CC#C/C=C/COC(=O)/C(=C/C)/C)/C=C/C(=O)OC

XLogP

3.138

PSA

52.600

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Lu T, Cantrell CL, Robbs SL, Franzblau SG, Fischer NH.Antimycobacterial matricaria esters and lactones from Astereae species.Planta Med. 1998 Oct;64(7):665-7

Curator

Farzana-shamsudeen, vikramjitmandal

Record - 13 of 37 [TOP]

Compound ID

3400

Compound Structure

Plant Source

Melia volkensii Gurke Common Name:

Source Family

Meliaceae

Origin

Voi, Kenya

Plant Part Used

Seed

Extract

Methanol

Target Bacteria

Mycobacterium tuberculosis H37Rv (ATCC 27 294)

Assay / Test Done

Radiorespirometric BACTEC Assay

Positive Control Used (conc.)

Inhibition [%]

99 %

Activity [MIC] µg/ml

16 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Kulonate

PubChem ID

490539

Ethnomedicinal Information

Used in folk medicine to alleviate pain - tea prepared from bark

PubMed ID [Source Literature]

10217705

Extract Preparation

Crushed seeds (1 kg) were allowed to stand in 2 l of MeOH for 1 week

Chemical Classification [Active Compound]

Alicyclic, Tetracyclic, Steroid, Ester, Ketone, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Molecular Weight

526.366

Molecular Formula

C₃₃H₅₀O₅

SMILES

O1[C@@H]2[C@H]([C@]3([C@](C2)(C2=CC[C@@H]4[C@@](C2CC3)(CCC(=O)C4(C)C)C)C)C)[C@@H]([C@H]1O)[C@@H](CCC=C(C)C)C(=O)OC

XLogP

6.712

PSA

72.830

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Cantrell CL, Rajab MS, Franzblau SG, Fischer NH.Antimycobacterial triterpenes from Melia volkensii.J Nat Prod. 1999 Apr;62(4):546-8

Curator

Vikramjitmandal

Record - 14 of 37 [TOP]

Compound ID

3591

Compound Structure

Plant Source

Ruprechtia trifolia Griseb Common Name:

Source Family

Polynaceae

Origin

Plant Part Used

Aerial

Extract

Dichloromethane:Methanol

Target Bacteria

Mycobacterium tuberculosis H37Rv (ATCC 27294)

Assay / Test Done

Microplate Alamar Blue Assay (MABA)

Positive Control Used (conc.)

Rifampin (0.06 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

4 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

5α, 8α - Epidioxyergosta - 6, 22 - Dien - 3β - Yl Stearate

PubChem ID

Ethnomedicinal Information

PubMed ID [Source Literature]

12898418

Extract Preparation

Chemical Classification [Active Compound]

Alicyclic, Tetracyclic, Steroid, Peroxy, Ester, Stearate

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Molecular Weight

694.590

Molecular Formula

C₄₆H₇₈O₄

SMILES

C12[C@@]3([C@@]4(C=C[C@@]1(C1[C@](CC2)([C@H](CC1)[C@@H](/C=C/[C@@H](C(C)C)C)C)C)OO4)C[C@H](CC3)OC(=O)CCCCCCCCCCCCCCCCC)C

XLogP

17.911

PSA

44.760

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Woldemichael GM, Franzblau SG, Zhang F, Wang Y, Timmermann BN.Inhibitory effect of sterols from Ruprechtia triflora and diterpenes from Calceolaria pinnifolia on the growth of Mycobacterium tuberculosis.Planta Med. 2003 Jul;69(7):628-31

Curator

Rachana, vikramjitmandal

Record - 15 of 37 [TOP]

Compound ID

3617

Compound Structure

Plant Source

Piper sanctum (Miq.) Schl. Common Name:

Source Family

Piperaceae

Origin

Southcentral region of Mexico

Plant Part Used

Leaf

Extract

Dichloromethane:Methanol (1:1)

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Microplate Alamar Blue Assay (MABA)

Positive Control Used (conc.)

Rifampin (0.25 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

> 128 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Methyl [6 - (10 - Phenyldecanyl) Tetrahydropyran - 2 - Yl] Acetate

PubChem ID

5273615

Ethnomedicinal Information

PubMed ID [Source Literature]

15620234

Extract Preparation

Chemical Classification [Active Compound]

Aromatic, Alkyl, Pyran, Ester

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Against Vero cells (ATCCCCL- 81) in the CellTiter 96 aqueous nonradioactive cell proliferation assay

Molecular Weight

374.282

Molecular Formula

C₂₄H₃₈O₃

SMILES

O1C(CCCC1CC(=O)OC)CCCCCCCCCCc1ccccc1

XLogP

9.628

PSA

35.530

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Mata R, Morales I, Pérez O, Rivero-Cruz I, Acevedo L, Enriquez-Mendoza I, Bye R, Franzblau S, Timmermann B.Antimycobacterial compounds from Piper sanctum.J Nat Prod. 2004 Dec;67(12):1961-8

Curator

Rachana, Keyamukherjee, vikramjitmandal

Record - 16 of 37 [TOP]

Compound ID

3618

Compound Structure

Plant Source

Piper sanctum (Miq.) Schl. Common Name:

Source Family

Piperaceae

Origin

Southcentral region of Mexico

Plant Part Used

Leaf

Extract

Dichloromethane:Methanol (1:1)

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Microplate Alamar Blue Assay (MABA)

Positive Control Used (conc.)

Rifampin (0.25 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

> 128 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Methyl 2 - (6 - Tridecyltetrahydro - 2H - Pyran - 2 - Yl) Acetate

PubChem ID

5273616

Ethnomedicinal Information

PubMed ID [Source Literature]

15620234

Extract Preparation

Chemical Classification [Active Compound]

Alicyclic, Pyran, Ester

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Against Vero cells (ATCCCCL- 81) in the CellTiter 96 aqueous nonradioactive cell proliferation assay

Molecular Weight

340.298

Molecular Formula

C₂₁H₄₀O₃

SMILES

O1C(CCCC1CC(=O)OC)CCCCCCCCCCCCC

XLogP

7.859

PSA

35.530

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Mata R, Morales I, Pérez O, Rivero-Cruz I, Acevedo L, Enriquez-Mendoza I, Bye R, Franzblau S, Timmermann B.Antimycobacterial compounds from Piper sanctum.J Nat Prod. 2004 Dec;67(12):1961-8

Curator

Rachana, Keyamukherjee, vikramjitmandal

Record - 17 of 37 [TOP]

Compound ID

3619

Compound Structure

Plant Source

Piper sanctum (Miq.) Schl. Common Name:

Source Family

Piperaceae

Origin

Southcentral region of Mexico

Plant Part Used

Leaf

Extract

Dichloromethane:Methanol (1:1)

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Microplate Alamar Blue Assay (MABA)

Positive Control Used (conc.)

Rifampin (0.25 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

> 128 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Methyl 2 - (5 - Tetradecyltetrahydro - 2 - Furanyl) Acetate

PubChem ID

5273617

Ethnomedicinal Information

PubMed ID [Source Literature]

15620234

Extract Preparation

Chemical Classification [Active Compound]

Alkylated Furan, Ester, Alicyclic

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Against Vero cells (ATCCCCL- 81) in the CellTiter 96 aqueous nonradioactive cell proliferation assay

Molecular Weight

340.298

Molecular Formula

C₂₁H₄₀O₃

SMILES

O1C(CCC1CC(=O)OC)CCCCCCCCCCCCCC

XLogP

8.070

PSA

35.530

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Mata R, Morales I, Pérez O, Rivero-Cruz I, Acevedo L, Enriquez-Mendoza I, Bye R, Franzblau S, Timmermann B.Antimycobacterial compounds from Piper sanctum.J Nat Prod. 2004 Dec;67(12):1961-8

Curator

Rachana, Keyamukherjee, vikramjitmandal

Record - 18 of 37 [TOP]

Compound ID

3667

Compound Structure

Plant Source

Engelhardia roxburghiana Hay Common Name:

Source Family

Juglandaceae

Origin

Plant Part Used

Extract

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Agar - Dilution Test

Positive Control Used (conc.)

Inhibition [%]

Activity [MIC] µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

3-Methoxycarbonyl-1,5-dihydroxyanthraquinone

PubChem ID

Ethnomedicinal Information

PubMed ID [Source Literature]

15729627

Extract Preparation

Chemical Classification [Active Compound]

Aromatic, Tricyclic, Anthraquinone, Ester, Phenol

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Molecular Weight

298.048

Molecular Formula

C₁₆H₁₀O₆

SMILES

C1ccc(c2c1C(=O)c1c(C2=O)cc(cc1O)C(=O)OC)O

XLogP

0.862

PSA

100.900

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Lin WY, Peng CF, Tsai IL, Chen JJ, Cheng MJ, Chen IS.Antitubercular constituents from the roots of Engelhardia roxburghiana.Planta Med. 2005 Feb;71(2):171-5

Curator

Vsheeba, vikramjitmandal

Record - 19 of 37 [TOP]

Compound ID

3674

Compound Structure

Plant Source

Micromelum hirsutum Common Name:

Source Family

Rutaceae

Origin

Plant Part Used

Stem bark

Extract

Dichloromethane

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Fluorometric Alamar Blue Microassay (FMABA)

Positive Control Used (conc.)

Rifampin (0.040 ± 0.017 µg/ml)

Inhibition [%]

> 90 %

Activity [MIC] µg/ml

> 128 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Methyl Carbazole - 3 - Carboxylate

PubChem ID

504069

Ethnomedicinal Information

PubMed ID [Source Literature]

15770548

Extract Preparation

The dried, milled stem bark of Micromelum hirsutum was extracted with CH₂Cl₂ to yield 45.5 g extract, of which 32.1 g were chromatographed by vacuum liquid chromatography over a silica gel column

Chemical Classification [Active Compound]

Aromatic, Tricyclic, Alkaloid, Carbazole, Ester

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Against Vero cells (ATCCCCL- 81) in the CellTiter 96 aqueous nonradioactive cell proliferation assay

Molecular Weight

225.079

Molecular Formula

C₁₄H₁₁NO₂

SMILES

O(C(=O)c1cc2c3c([nH]c2cc1)cccc3)C

XLogP

3.425

PSA

42.090

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Ma C, Case RJ, Wang Y, Zhang HJ, Tan GT, Van Hung N, Cuong NM, Franzblau SG, Soejarto DD, Fong HH, Pauli GF.Anti-tuberculosis constituents from the stem bark of Micromelum hirsutum.Planta Med. 2005 Mar;71(3):261-7

Curator

Vikramjitmandal

Record - 20 of 37 [TOP]

Compound ID

3972

Compound Structure

Plant Source

Solidago canadensis L. Common Name:Goldenrod, Woundwort

Source Family

Asteraceae (Compositae)

Origin

North America

Plant Part Used

Extract

Target Bacteria

Mycobacterium avium

Assay / Test Done

Radiorespirometric Bioassay

Positive Control Used (conc.)

Clarithroycin (1 - 2 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

25 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

(2Z)-8-dehydromatricaria ester

PubChem ID

Ethnomedicinal Information

Urinary and kidney infections and stones, catarrh. The plant has a cleansing action on the kidneys, and a reputation for clearing upper respiratory mucus

PubMed ID [Source Literature]

9810277

Extract Preparation

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Ester

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Molecular Weight

174.068

Molecular Formula

C₁₁H₁₀O₂

SMILES

C(=O)(OC)/C=C/C#CC#C/C=C/C

XLogP

3.071

PSA

26.300

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

Curator

Record - 21 of 37 [TOP]

Compound ID

3806

Compound Structure

Plant Source

Angelica sinensis Common Name:Dang Gui

Source Family

Apiaceae (Umbelliferae)

Origin

Northwest China

Plant Part Used

Root

Extract

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Microplate Alamar Blue Assay (MABA)

Positive Control Used (conc.)

Rifampin (0.06 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

25.3 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

9Z, 17 - Octadecadiene - 12, 14 - Diyne - 1, 11, 16 - Triol, 1 - Acetate

PubChem ID

Ethnomedicinal Information

PubMed ID [Source Literature]

18567055

Extract Preparation

8 kg of the pulverized roots of Angelica sinensis Diels were extracted with methanol and the extract sequentially partitioned with petroleum ether, CHCl₃, and BuOH

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Ester, Alcohol, O-Acetyl

Media / Broth Used [Antimicrobial Assay/Test]

Middlebrook 7H12 medium

Cytotoxicity Assay [AID]

Against Vero cells

Molecular Weight

332.199

Molecular Formula

C₂₀H₂₈O₄

SMILES

C(=O)(C)OCCCCCCCC/C=C\C(O)C#CC#CC(C=C)O

XLogP

4.117

PSA

66.760

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Deng S, Wang Y, Inui T, Chen SN, Farnsworth NR, Cho S, Franzblau SG, Pauli GF.Anti-TB polyynes from the roots of Angelica sinensis.Phytother Res. 2008 Jul;22(7):878-82

Curator

KeyaMukherjee, reshmi, Farzana Shamsudeen, Vikramjitmandal

Record - 22 of 37 [TOP]

Compound ID

3811

Compound Structure

Plant Source

Angelica sinensis Common Name:Dang Gui

Source Family

Apiaceae (Umbelliferae)

Origin

Northwest China

Plant Part Used

Root

Extract

Target Bacteria

Mycobacterium tuberculosis (Erdman)

Assay / Test Done

Microplate Alamar Blue Assay (MABA)

Positive Control Used (conc.)

Rifampin (0.05 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

1.4 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

9Z, 17 - Octadecadiene - 12, 14 - Diyne - 1, 11, 16 - Triol, 1 - Acetate

PubChem ID

Ethnomedicinal Information

PubMed ID [Source Literature]

18567055

Extract Preparation

8 kg of the pulverized roots of Angelica sinensis Diels were extracted with methanol and the extract sequentially partitioned with petroleum ether, CHCl₃, and BuOH

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Ester, Alcohol, O-Acetyl

Media / Broth Used [Antimicrobial Assay/Test]

Middlebrook 7H12 medium

Cytotoxicity Assay [AID]

Against Vero cells

Molecular Weight

332.199

Molecular Formula

C₂₀H₂₈O₄

SMILES

C(=O)(C)OCCCCCCCC/C=C\C(O)C#CC#CC(C=C)O

XLogP

4.117

PSA

66.760

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Deng S, Wang Y, Inui T, Chen SN, Farnsworth NR, Cho S, Franzblau SG, Pauli GF.Anti-TB polyynes from the roots of Angelica sinensis.Phytother Res. 2008 Jul;22(7):878-82

Curator

KeyaMukherjee, reshmi, Farzana Shamsudeen, Vikramjitmandal

Record - 23 of 37 [TOP]

Compound ID

3874

Compound Structure

Plant Source

Cananga odorata Common Name:Ylang - Ylang Tree

Source Family

Annonaceae

Origin

Colombia

Plant Part Used

Flower

Extract

Essential oil (1.2 %)

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Macrodilution method in glass tubes

Positive Control Used (conc.)

Isoniazid (0.19 ± 0.07 µg/ml), Rifampin (0.3 ± 0.21 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

300 ± 217 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Benzyl benzoate (14.2 %)

PubChem ID

2345

Ethnomedicinal Information

Stomach ailment, fever, inflammation, burning sensation, malarial fever, asthma with aromatherapy, hypertension, anxiety, depression and as a sexual stimulant

PubMed ID [Source Literature]

19753839

Extract Preparation

The essential oils were extracted from a 300 g sample of plant leaves and stems by microwave - assisted hydrodistillation (30 min, 250 ml water), using a Clevenger - type distillation apparatus and a Dean - Stark distillation trap in a domestic microwave oven. Sodium sulfate was added as a drying agent to the decanted essential oil

Chemical Classification [Active Compound]

Aromatic, Ester

Media / Broth Used [Antimicrobial Assay/Test]

Lowestein - Jensenn medium, Middlebrook 7H9 medium [The later was supplemented with 10 % OADC (Oleic Acid - Albumin - Dextrose - Catalase) and 0.001 % Tween 80]

Cytotoxicity Assay [AID]

Molecular Weight

212.084

Molecular Formula

C₁₄H₁₂O₂

SMILES

O(Cc1ccccc1)C(=O)c1ccccc1

XLogP

5.895

PSA

26.300

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Bueno-Sánchez JG, Martínez-Morales JR, Stashenko EE, Ribón W.Anti-tubercular activity of eleven aromatic and medicinal plants occurring in Colombia.Biomedica. 2009 Mar;29(1):51-60

2) http://ayurvedicmedicinalplants.com/index.php?option=com_zoom&Itemid=26&page=view&catid=3&key=10&hit=1

Curator

KeyaMukherjee, Farzana Shamsudeen

Record - 24 of 37 [TOP]

Compound ID

3878

Compound Structure

Plant Source

Cananga odorata Common Name:Ylang - Ylang Tree

Source Family

Annonaceae

Origin

Colombia

Plant Part Used

Flower

Extract

Essential oil (1.2 %)

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Macrodilution method in glass tubes

Positive Control Used (conc.)

Isoniazid (0.19 ± 0.07 µg/ml), Rifampin (0.3 ± 0.21 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

300 ± 217 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Geranyl acetate (2.9 %)

PubChem ID

1549026

Ethnomedicinal Information

Stomach ailment, fever, inflammation, burning sensation, malarial fever, asthma with aromatherapy, hypertension, anxiety, depression and as a sexual stimulant

PubMed ID [Source Literature]

19753839

Extract Preparation

Chemical Classification [Active Compound]

Aliphatic, Alkene, Ester

Media / Broth Used [Antimicrobial Assay/Test]

Lowestein - Jensenn medium, Middlebrook 7H9 medium [The later was supplemented with 10 % OADC (Oleic Acid - Albumin - Dextrose - Catalase) and 0.001 % Tween 80]

Cytotoxicity Assay [AID]

Molecular Weight

196.146

Molecular Formula

C₁₂H₂₀O₂

SMILES

O(C/C=C(/CCC=C(C)C)C)C(=O)C

XLogP

3.264

PSA

26.300

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Bueno-Sánchez JG, Martínez-Morales JR, Stashenko EE, Ribón W.Anti-tubercular activity of eleven aromatic and medicinal plants occurring in Colombia.Biomedica. 2009 Mar;29(1):51-60

2) http://ayurvedicmedicinalplants.com/index.php?option=com_zoom&Itemid=26&page=view&catid=3&key=10&hit=1

Curator

KeyaMukherjee, Farzana Shamsudeen

Record - 25 of 37 [TOP]

Compound ID

3881

Compound Structure

Plant Source

Cananga odorata Common Name:Ylang - Ylang Tree

Source Family

Annonaceae

Origin

Colombia

Plant Part Used

Flower

Extract

Essential oil (1.2 %)

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Macrodilution method in glass tubes

Positive Control Used (conc.)

Isoniazid (0.19 ± 0.07 µg/ml), Rifampin (0.3 ± 0.21 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

125 ± 0.01 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Benzyl salicylate (2.3 %)

PubChem ID

8363

Ethnomedicinal Information

Stomach ailment, fever, inflammation, burning sensation, malarial fever, asthma with aromatherapy, hypertension, anxiety, depression and as a sexual stimulant

PubMed ID [Source Literature]

19753839

Extract Preparation

Chemical Classification [Active Compound]

Aromatic, Ester, Phenol

Media / Broth Used [Antimicrobial Assay/Test]

Lowestein - Jensenn medium, Middlebrook 7H9 medium [The later was supplemented with 10 % OADC (Oleic Acid - Albumin - Dextrose - Catalase) and 0.001 % Tween 80]

Cytotoxicity Assay [AID]

Molecular Weight

228.079

Molecular Formula

C₁₄H₁₂O₃

SMILES

O(Cc1ccccc1)C(=O)c1c(O)cccc1

XLogP

5.493

PSA

46.530

H-bond Donor

H-bond Acceptor

No. of Rotatable Bond Count

No. of Rings

No. of N

No. of O

No. of S

Reference(s)

1) Bueno-Sánchez JG, Martínez-Morales JR, Stashenko EE, Ribón W.Anti-tubercular activity of eleven aromatic and medicinal plants occurring in Colombia.Biomedica. 2009 Mar;29(1):51-60

2) http://ayurvedicmedicinalplants.com/index.php?option=com_zoom&Itemid=26&page=view&catid=3&key=10&hit=1

Curator

KeyaMukherjee, Farzana Shamsudeen

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