BioPhytMol: A database of Phytomolecules against Mycobacteria

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Page - 1 of 2 Record - 1 of 36 [TOP]

Compound ID

1069

Compound Structure

Plant Source

Agelica sinensis Common Name:Female Ginseng

Source Family

Apiaceae (Umbelliferae)

Origin

China

Plant Part Used

Root

Extract

Petroleum ether, chloroform

Target Bacteria

Mycobacterium tuberculosis (Erdman)

Assay / Test Done

Microplate Alamar Blue Assay (MABA)

Positive Control Used (conc.)

Rifampin (0.05 µg/ml)

Inhibition [%]

>= 90 %

Activity [MIC] µg/ml

49.5 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Oplopandiol

PubChem ID

6474833

Ethnomedicinal Information

To treat gynecological ailments, fatigue, mild anemia and high blood pressure

PubMed ID [Source Literature]

18567055, 12696940

Extract Preparation

N/A

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

262.193

Molecular Formula

C₁₇H₂₆O₂

SMILES

O[C@@H](/C=CCCCCCCC)C#CC#C[C@@H](O)CC

XLogP

4.977

PSA

40.460

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

2) Zhao KJ, Dong TT, Tu PF, Song ZH, Lo CK, Tsim KW (April 2003).Molecular genetic and chemical assessment of radix Angelica (Danggui) in China. J. Agric. Food Chem. 51 (9): 2576.83

Curator

Record - 2 of 36 [TOP]

Compound ID

2274

Compound Structure

Plant Source

Oplopanax horridus Smith Miq. Common Name:Devil's Club

Source Family

Araliaceae

Origin

USA

Plant Part Used

Inner bark

Extract

Methanol, dichloromethane

Target Bacteria

Mycobacterium tuberculosis, Mycobacterium avium

Assay / Test Done

Disk Diffusion Assay

Positive Control Used (conc.)

Isoniazid (100 µg/disk)

Inhibition [%]

100 %

Activity [MIC] µg/ml

100 µg/disk

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Falcarindiol

PubChem ID

6436239

Ethnomedicinal Information

Diabetes, rheumatism, tuberculosis, colds, headaches and lung ailments

PubMed ID [Source Literature]

9392889

Extract Preparation

N/A

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

260.178

Molecular Formula

C₁₇H₂₄O₂

SMILES

O[C@@H](/C=CCCCCCCC)C#CC#C[C@@H](O)C=C

XLogP

4.573

PSA

40.460

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) Kobaisy M, Abramowski Z, Lermer L, Saxena G, Hancock RE, Towers GH, Doxsee D, Stokes RW.Antimycobacterial polyynes of Devils Club (Oplopanax horridus), a North American native medicinal plant.J Nat Prod. 1997 Nov;60(11):1210-3

2) Turner, N. J., L. C. Thompson, M. T. Thompson and A. Z. York. 1990. Thompson Ethnobotany: Knowledge and usage of plants by the Thompson Indians of British Columbia. Victoria: Royal British Columbia Museum, Memoir No. 3

Curator

Record - 3 of 36 [TOP]

Compound ID

2275

Compound Structure

Plant Source

Oplopanax horridus Smith Miq. Common Name:Devil's Club

Source Family

Araliaceae

Origin

USA

Plant Part Used

Inner bark

Extract

Methanol, dichloromethane

Target Bacteria

Mycobacterium tuberculosis, Mycobacterium avium

Assay / Test Done

Disk Diffusion Assay

Positive Control Used (conc.)

Inhibition [%]

100 %

Activity [MIC] µg/ml

20 µg/disk

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Falcarinol

PubChem ID

5469789

Ethnomedicinal Information

Diabetes, rheumatism, tuberculosis, colds, headaches and lung ailments

PubMed ID [Source Literature]

9392889

Extract Preparation

N/A

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

244.183

Molecular Formula

C₁₇H₂₄O

SMILES

O[C@H](C#CC#CC/C=CCCCCCCC)C=C

XLogP

6.197

PSA

20.230

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) Kobaisy M, Abramowski Z, Lermer L, Saxena G, Hancock RE, Towers GH, Doxsee D, Stokes RW.Antimycobacterial polyynes of Devils Club (Oplopanax horridus), a North American native medicinal plant.J Nat Prod. 1997 Nov;60(11):1210-3

2) Turner, N. J., L. C. Thompson, M. T. Thompson and A. Z. York. 1990. Thompson Ethnobotany: Knowledge and Usage of Plants by the Thompson Indians of British Columbia. Victoria, British Columbia, Royal British Columbia Museum

Curator

Record - 4 of 36 [TOP]

Compound ID

2276

Compound Structure

Plant Source

Oplopanax horridus Smith Miq. Common Name:Devil's Club

Source Family

Araliaceae

Origin

USA

Plant Part Used

Inner bark

Extract

Methanol, dichloromethane

Target Bacteria

Mycobacterium tuberculosis, Mycobacterium avium

Assay / Test Done

Disk Diffusion Assay

Positive Control Used (conc.)

Isoniazid

Inhibition [%]

Activity [MIC] µg/ml

10 µg/disk

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Oplopandiol

PubChem ID

6474833

Ethnomedicinal Information

Diabetes, rheumatism, tuberculosis, colds, headaches and lung ailments

PubMed ID [Source Literature]

9392889

Extract Preparation

N/A

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

262.193

Molecular Formula

C₁₇H₂₆O₂

SMILES

O[C@@H](/C=CCCCCCCC)C#CC#C[C@@H](O)CC

XLogP

4.977

PSA

40.460

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) Kobaisy M, Abramowski Z, Lermer L, Saxena G, Hancock RE, Towers GH, Doxsee D, Stokes RW.Antimycobacterial polyynes of Devils Club (Oplopanax horridus), a North American native medicinal plant.J Nat Prod. 1997 Nov;60(11):1210-3

2) Turner, N. J., L. C. Thompson, M. T. Thompson and A. Z. York. 1990. Thompson Ethnobotany: Knowledge and Usage of Plants by the Thompson Indians of British Columbia. Victoria, British Columbia, Royal British Columbia Museum

Curator

Record - 5 of 36 [TOP]

Compound ID

2415

Compound Structure

Plant Source

Polyalthia cerasoides (Roxb.) Benth. ex Bedd Common Name:

Source Family

Annonaceae

Origin

Thailand

Plant Part Used

Root

Extract

Target Bacteria

Mycobacterium tuberculosis H37Ra

Assay / Test Done

Microplate Alamar Blue assay (MABA)

Positive Control Used (conc.)

Isoniazid (0.05 µg/ml), Kanamycin (2.5 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

6.25 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Octadeca - 9, 11, 13 - Triynoic Acid

PubChem ID

11778027

Ethnomedicinal Information

Tuberculosis

PubMed ID [Source Literature]

17845001

Extract Preparation

N/A

Chemical Classification [Active Compound]

Aliphatic, Alkyne, Fatty acid

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

272.178

Molecular Formula

C₁₈H₂₄O₂

SMILES

OC(=O)CCCCCCCC#CC#CC#CCCCC

XLogP

6.542

PSA

37.300

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) Kanokmedhakul S, Kanokmedhakul K, Lekphrom R.Bioactive constituents of the roots of Polyalthia cerasoides.J Nat Prod. 2007 Sep;70(9):1536-8

Curator

Record - 6 of 36 [TOP]

Compound ID

2578

Compound Structure

Plant Source

Scleropyrum pentandrum Common Name:

Source Family

Santalaceae

Origin

India, Malaysia, Philippines, Singapore, Sri Lanka

Plant Part Used

Twig

Extract

Hexane

Target Bacteria

Mycobacterium tuberculosis H37Ra

Assay / Test Done

Microplate Alamar Blue Assay (MABA)

Positive Control Used (conc.)

Rifampin (0.004 µg/ml), Isoniazid (0.06 µg/ml), Kanamycin sulphate (2.5 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

25 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Scleropyric acid

PubChem ID

11594149

Ethnomedicinal Information

Malaria, tuberculosis

PubMed ID [Source Literature]

16204994

Extract Preparation

The pulverized, dry twigs (1.06 kg) were extracted successively with n - Hexane, CHCl₃ and MeOH in a soxhlet extraction apparatus to yield the hexane (7.12 g), CHCl₃ (3.50 g), and MeOH (12.42 g) extracts, respectively

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Fatty acid

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

264.209

Molecular Formula

C₁₇H₂₈O₂

SMILES

OC(=O)CCCCCCCCCCC#CCCC=C

XLogP

6.563

PSA

37.300

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) Suksamrarn A, Buaprom M, Udtip S, Nuntawong N, Haritakun R, Kanokmedhakul S.Antimycobacterial and antiplasmodial unsaturated carboxylic acid from the twigs of Scleropyrum wallichianum.Chem Pharm Bull (Tokyo). 2005 Oct;53(10):1327-9

Curator

Record - 7 of 36 [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 - 8 of 36 [TOP]

Compound ID

2862

Compound Structure

Plant Source

Helichrysum aureonitens Common Name:Golden Everlasting

Source Family

Asteraceae (Compositae)

Origin

Africa

Plant Part Used

Callus tissue from young leaf

Extract

Ethanol (95 %)

Target Bacteria

Mycobacterium tuberculosis H37Rv (ATCC 27264)

Assay / Test Done

Radiorespirometric BACTEC Assay

Positive Control Used (conc.)

Isoniazid (0.2 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

1000 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

4 - Chloro - 2 - (Hepta - 1, 3, 5 - Triyn - 1 - yl) - Phenol

PubChem ID

Ethnomedicinal Information

Anticancer activity, inhibition on DNA topoisomerase I

PubMed ID [Source Literature]

19881282

Extract Preparation

Cell suspension culture

Chemical Classification [Active Compound]

Aromatic, Alkyl, Alkyne, Phenol, Haloginated

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Against Vero and Human prostate epithelial carcinoma DU 145 cell lines

Molecular Weight

214.019

Molecular Formula

C₁₃H₇ClO

SMILES

C1(cc(c(cc1)O)C#CC#CC#CC)Cl

XLogP

3.971

PSA

20.230

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) Ziaratnia SM, Ohyama K, Hussein AA, Muranaka T, Lall N, Kunert KJ, Meyer JJ.Isolation and identification of a novel chlorophenol from a cell suspension culture of Helichrysum aureonitens.Chem Pharm Bull (Tokyo). 2009 Nov;57(11):1282-3

Curator

Gppreetha, keyamukherjee, reshmi

Record - 9 of 36 [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 - 10 of 36 [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 - 11 of 36 [TOP]

Compound ID

3984

Compound Structure

Plant Source

Cinnamomum kotoense Common Name:

Source Family

Lauraceae

Origin

Plant Part Used

Extract

Target Bacteria

Mycobacterium tuberculosis

Assay / Test Done

Positive Control Used (conc.)

Inhibition [%]

Activity [MIC] µg/ml

2.8 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Lincomolide B

PubChem ID

Ethnomedicinal Information

PubMed ID [Source Literature]

Extract Preparation

Chemical Classification [Active Compound]

Alicyclic, Butenolides, Fattyacid, Lactone, Ether, Alcohol, Alkene, Alkyne,

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Molecular Weight

278.188

Molecular Formula

C₁₇H₂₆O₃

SMILES

C[C@@H]1OC(=O)/C(=C/CCCCCCCCCC#C)/[C@@H]1O

XLogP

5.004

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) 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) Rogoza, L. N.; Salakhutdinov, N. F.; Tolstikov, G. A. Anti-tubercular Activity of Natural Products: Recent Developments. In Opportunity, Challenge and Scope of Natural Products in Medicinal Chemistry; Tiwari, V. K. Ed.; Research Signpost: India, 2011; pp 103-120

Curator

Record - 12 of 36 [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 - 13 of 36 [TOP]

Compound ID

3711

Compound Structure

Plant Source

Anethum graveolens L. Common Name:NR

Source Family

Apiaceae (Umbelliferae)

Origin

Plant Part Used

Whole plant

Extract

Hexane

Target Bacteria

Mycobacterium abscessus (ATCC 19977)

Assay / Test Done

Columbia Blood Agar

Positive Control Used (conc.)

Ethambutol (128 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

2 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Falcarindiol

PubChem ID

6436239

Ethnomedicinal Information

PubMed ID [Source Literature]

16317649

Extract Preparation

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Molecular Weight

260.178

Molecular Formula

C₁₇H₂₄O₂

SMILES

O[C@@H](/C=CCCCCCCC)C#CC#C[C@@H](O)C=C

XLogP

4.573

PSA

40.460

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) Stavri M, Gibbons S.The antimycobacterial constituents of dill (Anethum graveolens).Phytother Res. 2005 Nov;19(11):938-41

Curator

Najiya-beegum, vikramjitmandal

Record - 14 of 36 [TOP]

Compound ID

3712

Compound Structure

Plant Source

Anethum graveolens L. Common Name:NR

Source Family

Apiaceae (Umbelliferae)

Origin

Plant Part Used

Whole plant

Extract

Hexane

Target Bacteria

Mycobacterium aurum (Pasteur Institute 104482)

Assay / Test Done

Columbia Blood Agar

Positive Control Used (conc.)

Ethambutol (0.5 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

4 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Falcarindiol

PubChem ID

6436239

Ethnomedicinal Information

PubMed ID [Source Literature]

16317649

Extract Preparation

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Molecular Weight

260.178

Molecular Formula

C₁₇H₂₄O₂

SMILES

O[C@@H](/C=CCCCCCCC)C#CC#C[C@@H](O)C=C

XLogP

4.573

PSA

40.460

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) Stavri M, Gibbons S.The antimycobacterial constituents of dill (Anethum graveolens).Phytother Res. 2005 Nov;19(11):938-41

Curator

Najiya-beegum, vikramjitmandal

Record - 15 of 36 [TOP]

Compound ID

3713

Compound Structure

Plant Source

Anethum graveolens L. Common Name:NR

Source Family

Apiaceae (Umbelliferae)

Origin

Plant Part Used

Whole plant

Extract

Hexane

Target Bacteria

Mycobacterium phlei (ATCC 11758)

Assay / Test Done

Columbia Blood Agar

Positive Control Used (conc.)

Ethambutol (2 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

2 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Falcarindiol

PubChem ID

6436239

Ethnomedicinal Information

PubMed ID [Source Literature]

16317649

Extract Preparation

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Molecular Weight

260.178

Molecular Formula

C₁₇H₂₄O₂

SMILES

O[C@@H](/C=CCCCCCCC)C#CC#C[C@@H](O)C=C

XLogP

4.573

PSA

40.460

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) Stavri M, Gibbons S.The antimycobacterial constituents of dill (Anethum graveolens).Phytother Res. 2005 Nov;19(11):938-41

Curator

Najiya-beegum, vikramjitmandal

Record - 16 of 36 [TOP]

Compound ID

3714

Compound Structure

Plant Source

Anethum graveolens L. Common Name:NR

Source Family

Apiaceae (Umbelliferae)

Origin

Plant Part Used

Whole plant

Extract

Hexane

Target Bacteria

Mycobacterium smegmatis (ATCC 14468)

Assay / Test Done

Columbia Blood Agar

Positive Control Used (conc.)

Ethambutol (0.5 µg/ml)

Inhibition [%]

Activity [MIC] µg/ml

4 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Falcarindiol

PubChem ID

6436239

Ethnomedicinal Information

PubMed ID [Source Literature]

16317649

Extract Preparation

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

Cytotoxicity Assay [AID]

Molecular Weight

260.178

Molecular Formula

C₁₇H₂₄O₂

SMILES

O[C@@H](/C=CCCCCCCC)C#CC#C[C@@H](O)C=C

XLogP

4.573

PSA

40.460

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) Stavri M, Gibbons S.The antimycobacterial constituents of dill (Anethum graveolens).Phytother Res. 2005 Nov;19(11):938-41

Curator

Najiya-beegum, vikramjitmandal

Record - 17 of 36 [TOP]

Compound ID

3805

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

26.7 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Falcarindiol

PubChem ID

6436239

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, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

Middlebrook 7H12 medium

Cytotoxicity Assay [AID]

Against Vero cells

Molecular Weight

260.178

Molecular Formula

C₁₇H₂₄O₂

SMILES

O[C@@H](/C=CCCCCCCC)C#CC#C[C@@H](O)C=C

XLogP

4.573

PSA

40.460

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 - 18 of 36 [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 - 19 of 36 [TOP]

Compound ID

3808

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

> 60 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Heptadeca - 1 - Ene - 9, 10 - Epoxy - 4, 6 - Diyne - 3, 8 - Diol

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, Epoxy, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

Middlebrook 7H12 medium

Cytotoxicity Assay [AID]

Against Vero cells

Molecular Weight

276.173

Molecular Formula

C₁₇H₂₄O₃

SMILES

C(#CC(C=C)O)C#CC(O)C1C(CCCCCCC)O1

XLogP

3.663

PSA

52.990

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) 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 - 20 of 36 [TOP]

Compound ID

3809

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

> 60 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

8 - Hydroxy - 1 - Methoxy - (Z) - 9 - Heptadecene 4, 6 - Diyn - 3 - One

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, Ketone, Ether, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

Middlebrook 7H12 medium

Cytotoxicity Assay [AID]

Against Vero cells

Molecular Weight

290.188

Molecular Formula

C₁₈H₂₆O₃

SMILES

COCCC(=O)C#CC#CC(/C=CCCCCCCC)O

XLogP

4.421

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) 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 - 21 of 36 [TOP]

Compound ID

3810

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

6 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Falcarindiol

PubChem ID

6436239

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, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

Middlebrook 7H12 medium

Cytotoxicity Assay [AID]

Against Vero cells

Molecular Weight

260.178

Molecular Formula

C₁₇H₂₄O₂

SMILES

O[C@@H](/C=CCCCCCCC)C#CC#C[C@@H](O)C=C

XLogP

4.573

PSA

40.460

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 36 [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 36 [TOP]

Compound ID

3813

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

> 60 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Heptadeca - 1 - Ene - 9, 10 - Epoxy - 4, 6 - Diyne - 3, 8 - Diol

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, Epoxy, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

Middlebrook 7H12 medium

Cytotoxicity Assay [AID]

Against Vero cells

Molecular Weight

276.173

Molecular Formula

C₁₇H₂₄O₃

SMILES

C(#CC(C=C)O)C#CC(O)C1C(CCCCCCC)O1

XLogP

3.663

PSA

52.990

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) 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 - 24 of 36 [TOP]

Compound ID

3814

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

> 60 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

8 - Hydroxy - 1 - Methoxy - (Z) - 9 - Heptadecene 4, 6 - Diyn - 3 - One

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, Ketone, Ether, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

Middlebrook 7H12 medium

Cytotoxicity Assay [AID]

Against Vero cells

Molecular Weight

290.188

Molecular Formula

C₁₈H₂₆O₃

SMILES

COCCC(=O)C#CC#CC(/C=CCCCCCCC)O

XLogP

4.421

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) 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 - 25 of 36 [TOP]

Compound ID

1074

Compound Structure

Plant Source

Agelica sinensis Common Name:Female Ginseng

Source Family

Apiaceae (Umbelliferae)

Origin

China

Plant Part Used

Root

Extract

Petroleum ether, chloroform

Target Bacteria

Mycobacterium tuberculosis H37Rv

Assay / Test Done

Microplate Alamar Blue Assay (MABA)

Positive Control Used (conc.)

Rifampin (0.06 µg/ml)

Inhibition [%]

>= 90 %

Activity [MIC] µg/ml

50.2 µg/ml

Activity (In terms of dilution)

Activity (Zone of inhibition in mm)

Active Compound Identified

Oplopandiol

PubChem ID

6474833

Ethnomedicinal Information

To treat gynecological ailments, fatigue, mild anemia and high blood pressure

PubMed ID [Source Literature]

18567055, 12696940

Extract Preparation

N/A

Chemical Classification [Active Compound]

Aliphatic, Alkene, Alkyne, Alcohol

Media / Broth Used [Antimicrobial Assay/Test]

N/A

Cytotoxicity Assay [AID]

N/A

Molecular Weight

262.193

Molecular Formula

C₁₇H₂₆O₂

SMILES

O[C@@H](/C=CCCCCCCC)C#CC#C[C@@H](O)CC

XLogP

4.977

PSA

40.460

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

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