NP-MRD: Showing NP-Card for pyrenocine A (NP0039814)

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Record Information

Version

2.0

Created at

2021-06-20 22:08:14 UTC

Updated at

2021-06-30 00:13:21 UTC

NP-MRD ID

NP0039814

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pyrenocine A

Provided By

JEOL Database JEOL Logo

Description

Pyrenocine A belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group. pyrenocine A is found in Paecilomyces sp. FKI-3573, Penicillium paxilli PSU-A71, Penicillium waksmanii, Pyrenochaeta terrestris and Setophoma terrestris. pyrenocine A was first documented in 2012 (PMID: 22924340). Based on a literature review a small amount of articles have been published on Pyrenocine A (PMID: 31679979) (PMID: 33853446) (PMID: 33648402) (PMID: 24574582).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100083D          

 27 27  0  0  0  0            999 V2000
    4.8356   -0.7609    2.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -0.6106    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -0.4855   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -0.3406   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074   -0.2999   -2.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -0.1989   -2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -1.2435   -2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -2.3425   -1.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -3.4520   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.0887   -2.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    0.1228   -3.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    0.2505   -3.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    1.0710   -3.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    0.9048   -2.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    2.0806   -3.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -0.7565    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342    0.0597    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379   -1.7039    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359   -0.6089    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.4844    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -4.2300   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -3.8636   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -3.1713   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -1.8214   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    3.0126   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    2.1224   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    2.0581   -4.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
  7  8  1  0  0  0  0
 11 13  1  0  0  0  0
  8  9  1  0  0  0  0
 10  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7  6  1  0  0  0  0
  6  4  1  0  0  0  0
  6 14  2  0  0  0  0
  4  3  1  0  0  0  0
 14 13  1  0  0  0  0
  3  2  2  0  0  0  0
  2  1  1  0  0  0  0
 11 12  2  0  0  0  0
  4  5  2  0  0  0  0
 10 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
  3 20  1  0  0  0  0
  2 19  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END


  Mrv1652306212100083D          

 27 27  0  0  0  0            999 V2000
    4.8356   -0.7609    2.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -0.6106    0.5992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5338   -0.4855   -0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4937   -0.3406   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5074   -0.2999   -2.2141 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1325   -0.1989   -2.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   -1.2435   -2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5417   -2.3425   -1.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6555   -3.4520   -1.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0677   -1.0887   -2.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3937    0.1228   -3.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    0.2505   -3.8584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5796    1.0710   -3.4538 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521    0.9048   -2.8410 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7541    2.0806   -3.0751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -0.7565    2.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4342    0.0597    2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379   -1.7039    2.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359   -0.6089    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917   -0.4844    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -4.2300   -0.5941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4264   -3.8636   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602   -3.1713   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -1.8214   -2.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    3.0126   -2.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006    2.1224   -2.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1400    2.0581   -4.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0  0  0  0
  7  8  1  0  0  0  0
 11 13  1  0  0  0  0
  8  9  1  0  0  0  0
 10  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7  6  1  0  0  0  0
  6  4  1  0  0  0  0
  6 14  2  0  0  0  0
  4  3  1  0  0  0  0
 14 13  1  0  0  0  0
  3  2  2  0  0  0  0
  2  1  1  0  0  0  0
 11 12  2  0  0  0  0
  4  5  2  0  0  0  0
 10 24  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
  3 20  1  0  0  0  0
  2 19  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039814

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C([H])([H])[H])C(=O)C1=C(OC(=O)C([H])=C1OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H12O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6H,1-3H3/b5-4+

> <INCHI_KEY>
VVYCRPVWBIEKIW-SNAWJCMRSA-N

> <FORMULA>
C11H12O4

> <MOLECULAR_WEIGHT>
208.213

> <EXACT_MASS>
208.073558866

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.31963269691353

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2E)-but-2-enoyl]-4-methoxy-6-methyl-2H-pyran-2-one

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.569516434

> <ALOGPS_LOGS>
-2.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8591707483415085

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
58.42960000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(2E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       4.836  -0.761   2.079  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.706  -0.611   0.599  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.534  -0.486  -0.041  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.494  -0.341  -1.524  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.507  -0.300  -2.214  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.132  -0.199  -2.123  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.130  -1.244  -2.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.542  -2.342  -1.280  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.656  -3.452  -1.177  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.068  -1.089  -2.583  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.394   0.123  -3.349  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.501   0.251  -3.858  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.580   1.071  -3.454  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.852   0.905  -2.841  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.754   2.081  -3.075  0.00  0.00           C+0
HETATM   16  H   UNK     0       3.863  -0.757   2.581  0.00  0.00           H+0
HETATM   17  H   UNK     0       5.434   0.060   2.486  0.00  0.00           H+0
HETATM   18  H   UNK     0       5.338  -1.704   2.315  0.00  0.00           H+0
HETATM   19  H   UNK     0       5.636  -0.609   0.031  0.00  0.00           H+0
HETATM   20  H   UNK     0       2.592  -0.484   0.494  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.158  -4.230  -0.594  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.426  -3.864  -2.165  0.00  0.00           H+0
HETATM   23  H   UNK     0      -0.260  -3.171  -0.646  0.00  0.00           H+0
HETATM   24  H   UNK     0      -0.861  -1.821  -2.541  0.00  0.00           H+0
HETATM   25  H   UNK     0       2.194   3.013  -2.942  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.601   2.122  -2.385  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.140   2.058  -4.099  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    3    1   19                                                  
CONECT    3    4    2   20                                                  
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    7    4   14                                                  
CONECT    7    8   10    6                                                  
CONECT    8    7    9                                                       
CONECT    9    8   21   22   23                                             
CONECT   10   11    7   24                                                  
CONECT   11   10   13   12                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   15    6   13                                                  
CONECT   15   14   25   26   27                                             
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20    3                                                            
CONECT   21    9                                                            
CONECT   22    9                                                            
CONECT   23    9                                                            
CONECT   24   10                                                            
CONECT   25   15                                                            
CONECT   26   15                                                            
CONECT   27   15                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

View in JSmol

Synonyms

Value	Source
Pyrenocin a	MeSH

Chemical Formula

C₁₁H₁₂O₄

Average Mass

208.2130 Da

Monoisotopic Mass

208.07356 Da

IUPAC Name

5-[(2E)-but-2-enoyl]-4-methoxy-6-methyl-2H-pyran-2-one

Traditional Name

5-[(2E)-but-2-enoyl]-4-methoxy-6-methylpyran-2-one

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C([H])([H])[H])C(=O)C1=C(OC(=O)C([H])=C1OC([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C11H12O4/c1-4-5-8(12)11-7(2)15-10(13)6-9(11)14-3/h4-6H,1-3H3/b5-4+

InChI Key

VVYCRPVWBIEKIW-SNAWJCMRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Paecilomyces sp. FKI-3573	JEOL database	Hashida, J., et al, J. Antibiotics 63, 559 (2010)
Penicillium paxilli PSU-A71	Fungi	KNApSAcK
Penicillium waksmanii	LOTUS Database	35616633
Pyrenochaeta terrestris	Fungi	KNApSAcK
Setophoma terrestris	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl ketones. These are organic aromatic compounds that contain a ketone group substituted at one C-atom with an aryl group. They have the generic structure RC(=O)R', where R = aryl group and R'=organyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl ketones

Alternative Parents

Substituents

Aryl ketone
Alkyl aryl ether
Pyranone
Pyran
Acryloyl-group
Heteroaromatic compound
Enone
Vinylogous ester
Alpha,beta-unsaturated ketone
Lactone
Oxacycle
Ether
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.67	ALOGPS
logP	1.57	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	58.43 m³·mol⁻¹	ChemAxon
Polarizability	21.32 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4880330

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6312351

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang H, Mao LL, Qian PT, Shan WG, Wang JD, Bai H: Two new metabolites from a soil fungus Curvularia affinis strain HS-FG-196. J Asian Nat Prod Res. 2012;14(11):1078-83. doi: 10.1080/10286020.2012.713351. Epub 2012 Aug 28. [PubMed:22924340 ]
Myobatake Y, Kamisuki S, Tsukuda S, Higashi T, Chinen T, Takemoto K, Hachisuka M, Suzuki Y, Takei M, Tsurukawa Y, Maekawa H, Takeuchi T, Matsunaga TM, Sahara H, Usui T, Matsunaga S, Sugawara F: Pyrenocine A induces monopolar spindle formation and suppresses proliferation of cancer cells. Bioorg Med Chem. 2019 Dec 1;27(23):115149. doi: 10.1016/j.bmc.2019.115149. Epub 2019 Oct 15. [PubMed:31679979 ]
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Hashida, J., et al. (2010). Hashida, J., et al, J. Antibiotics 63, 559 (2010). J. Antibiotics.

Showing NP-Card for pyrenocine A (NP0039814)

MOL for NP0039814 (pyrenocine A)

3D MOL for NP0039814 (pyrenocine A)

3D SDF for NP0039814 (pyrenocine A)

3D-SDF for NP0039814 (pyrenocine A)

PDB for NP0039814 (pyrenocine A)

3D PDB for NP0039814 (pyrenocine A)

SMILES for NP0039814 (pyrenocine A)

INCHI for NP0039814 (pyrenocine A)

Structure for NP0039814 (pyrenocine A)

3D Structure for NP0039814 (pyrenocine A)