BioPhytMol: A database of Phytomolecules against Mycobacteria

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Page - 1 of 1 Record - 1 of 12 [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 - 2 of 12 [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 - 3 of 12 [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 - 4 of 12 [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 - 5 of 12 [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 - 6 of 12 [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 - 7 of 12 [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 - 8 of 12 [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 - 9 of 12 [TOP]

Compound ID	3815
Compound Structure	NR
Plant Source	Angelica sinensis Common Name:Dang Gui
Source Family	Apiaceae (Umbelliferae)
Origin	Northwest China
Plant Part Used	Root
Extract	Methanol
Target Bacteria	Mycobacterium tuberculosis H37Rv
Assay / Test Done	Microplate Alamar Blue Assay (MABA)
Positive Control Used (conc.)	Rifampin (0.06 µg/ml)
Inhibition [%]	NR
Activity [MIC] µg/ml	85.1 µg/ml
Activity (In terms of dilution)	NR
Activity (Zone of inhibition in mm)	NR
Active Compound Identified
PubChem ID	NR
Ethnomedicinal Information	NR
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]
Media / Broth Used [Antimicrobial Assay/Test]	Middlebrook 7H12 medium
Cytotoxicity Assay [AID]	Against Vero cells
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 - 10 of 12 [TOP]

Compound ID	3816
Compound Structure	NR
Plant Source	Angelica sinensis Common Name:Dang Gui
Source Family	Apiaceae (Umbelliferae)
Origin	Northwest China
Plant Part Used	Root
Extract	Petroleum ether
Target Bacteria	Mycobacterium tuberculosis H37Rv
Assay / Test Done	Microplate Alamar Blue Assay (MABA)
Positive Control Used (conc.)	Rifampin (0.06 µg/ml)
Inhibition [%]	NR
Activity [MIC] µg/ml	64 µg/ml
Activity (In terms of dilution)	NR
Activity (Zone of inhibition in mm)	NR
Active Compound Identified
PubChem ID	NR
Ethnomedicinal Information	NR
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]
Media / Broth Used [Antimicrobial Assay/Test]	Middlebrook 7H12 medium
Cytotoxicity Assay [AID]	Against Vero cells
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 - 11 of 12 [TOP]

Compound ID	3817
Compound Structure	NR
Plant Source	Angelica sinensis Common Name:Dang Gui
Source Family	Apiaceae (Umbelliferae)
Origin	Northwest China
Plant Part Used	Root
Extract	Chloroform
Target Bacteria	Mycobacterium tuberculosis H37Rv
Assay / Test Done	Microplate Alamar Blue Assay (MABA)
Positive Control Used (conc.)	Rifampin (0.06 µg/ml)
Inhibition [%]	NR
Activity [MIC] µg/ml	63.1 µg/ml
Activity (In terms of dilution)	NR
Activity (Zone of inhibition in mm)	NR
Active Compound Identified
PubChem ID	NR
Ethnomedicinal Information	NR
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]
Media / Broth Used [Antimicrobial Assay/Test]	Middlebrook 7H12 medium
Cytotoxicity Assay [AID]	Against Vero cells
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 - 12 of 12 [TOP]

Compound ID	3818
Compound Structure	NR
Plant Source	Angelica sinensis Common Name:Dang Gui
Source Family	Apiaceae (Umbelliferae)
Origin	Northwest China
Plant Part Used	Root
Extract	Chloroform
Target Bacteria	Mycobacterium tuberculosis (Erdman)
Assay / Test Done	Microplate Alamar Blue Assay (MABA)
Positive Control Used (conc.)	Rifampin (0.05 µg/ml)
Inhibition [%]	NR
Activity [MIC] µg/ml	124.6 µg/ml
Activity (In terms of dilution)	NR
Activity (Zone of inhibition in mm)	NR
Active Compound Identified
PubChem ID	NR
Ethnomedicinal Information	NR
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]
Media / Broth Used [Antimicrobial Assay/Test]	Middlebrook 7H12 medium
Cytotoxicity Assay [AID]	Against Vero cells
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

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