PYRENOCINE M


Source	Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	MHWLDZQZIGJTLJ-UHFFFAOYSA-N
Smiles	CCCCCC1=C(CO)C(=CC(=O)O1)OC
InChI	InChI=1S/C12H18O4/c1-3-4-5-6-10-9(8-13)11(15-2)7-12(14)16-10/h7,13H,3-6,8H2,1-2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C12H18O4
Molecular Weight	226.27
AlogP	1.77
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	55.76
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	16.0

Reference

Journal : Fitoterapia

Title : Pyrenocines J-M: four new pyrenocines from the endophytic fungus, Phomopsis sp.

PubMed ID : 22233864

DOI : 10.1016/j.fitote.2011.12.017

Year : 2012

Volume : 83

Issue : 3

First Page : 523

Last Page : 526

Authors : Hussain H, Ahmed I, Schulz B, Draeger S, Krohn K.

Abstract : Four new pyrenocines, named pyrenocines J-M (1-4), were isolated from an endophytic fungus, Phomopsis sp, by a bioassay-guided method. The structures of the new compound have been assigned from ¹H and ¹³C NMR spectra, DEPT, and by 2D COSY, HMQC, and HMBC experiments. Preliminary studied showed that compounds 1, 2 and 4 showed good antifungal, antibacterial, and algicidal properties, while compound 3 had good antibacterial and algicidal properties.

Reference

Journal : Fitoterapia

Title : Pyrenocines J-M: four new pyrenocines from the endophytic fungus, Phomopsis sp.

PubMed ID : 22233864

DOI : 10.1016/j.fitote.2011.12.017

Year : 2012

Volume : 83

Issue : 3

First Page : 523

Last Page : 526

Authors : Hussain H, Ahmed I, Schulz B, Draeger S, Krohn K.

Reference

Journal : Fitoterapia

Title : Pyrenocines J-M: four new pyrenocines from the endophytic fungus, Phomopsis sp.

PubMed ID : 22233864

DOI : 10.1016/j.fitote.2011.12.017

Year : 2012

Volume : 83

Issue : 3

First Page : 523

Last Page : 526

Authors : Hussain H, Ahmed I, Schulz B, Draeger S, Krohn K.

Reference

Journal : Fitoterapia

Title : Pyrenocines J-M: four new pyrenocines from the endophytic fungus, Phomopsis sp.

PubMed ID : 22233864

DOI : 10.1016/j.fitote.2011.12.017

Year : 2012

Volume : 83

Issue : 3

First Page : 523

Last Page : 526

Authors : Hussain H, Ahmed I, Schulz B, Draeger S, Krohn K.

Reference

Journal : Fitoterapia

Title : Pyrenocines J-M: four new pyrenocines from the endophytic fungus, Phomopsis sp.

PubMed ID : 22233864

DOI : 10.1016/j.fitote.2011.12.017

Year : 2012

Volume : 83

Issue : 3

First Page : 523

Last Page : 526

Authors : Hussain H, Ahmed I, Schulz B, Draeger S, Krohn K.

Reference

Journal : Fitoterapia

Title : Pyrenocines J-M: four new pyrenocines from the endophytic fungus, Phomopsis sp.

PubMed ID : 22233864

DOI : 10.1016/j.fitote.2011.12.017

Year : 2012

Volume : 83

Issue : 3

First Page : 523

Last Page : 526

Authors : Hussain H, Ahmed I, Schulz B, Draeger S, Krohn K.

Reference

Journal : Fitoterapia

Title : Pyrenocines J-M: four new pyrenocines from the endophytic fungus, Phomopsis sp.

PubMed ID : 22233864

DOI : 10.1016/j.fitote.2011.12.017

Year : 2012

Volume : 83

Issue : 3

First Page : 523

Last Page : 526

Authors : Hussain H, Ahmed I, Schulz B, Draeger S, Krohn K.

Reference

Journal : Fitoterapia

Title : Pyrenocines J-M: four new pyrenocines from the endophytic fungus, Phomopsis sp.

PubMed ID : 22233864

DOI : 10.1016/j.fitote.2011.12.017

Year : 2012

Volume : 83

Issue : 3

First Page : 523

Last Page : 526

Authors : Hussain H, Ahmed I, Schulz B, Draeger S, Krohn K.

Assay Description	Organism	Bioactivity
Antifungal activity against Phytophthora infestans by agar diffusion test	Phytophthora infestans	0.0 mm
Antifungal activity against Zymoseptoria tritici by agar diffusion test	Zymoseptoria tritici	6.0 mm
Antifungal activity against Magnaporthe oryzae by agar diffusion test	Magnaporthe oryzae	0.0 mm
Antifungal activity against Botryotinia fuckeliana by agar diffusion test	Botryotinia fuckeliana	0.0 mm
Antifungal activity against Microbotryum violaceum by agar diffusion test	Microbotryum violaceum	5.0 mm
Antialgal activity against 'Chlorella' fusca by agar diffusion test	Chlorella fusca	5.0 mm
Antimicrobial activity against Escherichia coli by agar diffusion test	Escherichia coli	5.0 mm
Antimicrobial activity against Bacillus megaterium by agar diffusion test	Bacillus megaterium	9.0 mm

Cross References

Resources	Reference
ChEMBL	CHEMBL2288013
PubChem	76331085

CONTENTS

Structure
Chemical and Physical Properties