NP-MRD: Showing NP-Card for Carbonarone A (NP0006988)

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Record Information

Version

2.0

Created at

2020-12-09 03:54:18 UTC

Updated at

2021-07-15 16:56:20 UTC

NP-MRD ID

NP0006988

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Carbonarone A

Provided By

NPAtlas

Description

Carbonarone A is also known as tensidol a. Carbonarone A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Carbonarone A is found in Aspergillus carbonarius and Pseudopestalotiopsis theae. Carbonarone A was first documented in 2007 (PMID: 17420566). Based on a literature review a small amount of articles have been published on Carbonarone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242118363D          

 28 29  0  0  0  0            999 V2000
   -4.9627    0.5357   -0.8724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549    1.4914   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984    2.6709   -1.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    1.1510   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -0.1272    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -0.4354    0.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    0.4150    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.0046    1.6380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9850   -0.5183    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    0.4007    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    0.0037   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -1.3233   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -2.2202   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759   -1.8519    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    1.7107    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    2.0629   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    3.2344   -0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    0.1868   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    0.1510   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -0.8636    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    0.8647    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -0.7788    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    1.4654    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    0.7633   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128   -1.6640   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611   -3.2863   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -2.5291    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    2.4636    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16  4  1  0  0  0  0
 14  9  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END

  Mrv1652306242118363D          

 28 29  0  0  0  0            999 V2000
   -4.9627    0.5357   -0.8724 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9549    1.4914   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0984    2.6709   -1.1778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6674    1.1510   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -0.1272    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2617   -0.4354    0.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706    0.4150    1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0169    0.0046    1.6380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9850   -0.5183    0.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477    0.4007    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    0.0037   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8896   -1.3233   -1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0182   -2.2202   -0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0759   -1.8519    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    1.7107    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6431    2.0629   -0.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8596    3.2344   -0.4684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2626    0.1868   -1.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4357    0.1510   -0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -0.8636    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4496    0.8647    2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873   -0.7788    2.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7957    1.4654    0.3416 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4488    0.7633   -1.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6128   -1.6640   -1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0611   -3.2863   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3848   -2.5291    0.7956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3321    2.4636    0.6257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16  4  1  0  0  0  0
 14  9  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006988

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H11NO3/c14-13(16)11-8-17-10(7-12(11)15)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,14,16)

> <INCHI_KEY>
RQWMGMIZGOCPMP-UHFFFAOYSA-N

> <FORMULA>
C13H11NO3

> <MOLECULAR_WEIGHT>
229.235

> <EXACT_MASS>
229.073893218

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.183530676003073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-benzyl-4-oxo-4H-pyran-3-carboxamide

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
1.2298791096666666

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.574704949399784

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4627992514581103

> <JCHEM_POLAR_SURFACE_AREA>
69.39000000000001

> <JCHEM_REFRACTIVITY>
64.27010000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-benzyl-4-oxopyran-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  N   UNK     0      -4.963   0.536  -0.872  0.00  0.00           N+0
HETATM    2  C   UNK     0      -3.955   1.491  -0.765  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.098   2.671  -1.178  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.667   1.151  -0.156  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.414  -0.127   0.330  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.262  -0.435   0.876  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.271   0.415   1.008  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.017   0.005   1.638  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.985  -0.518   0.666  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.848   0.401   0.079  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.792   0.004  -0.847  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.890  -1.323  -1.202  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.018  -2.220  -0.604  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.076  -1.852   0.314  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.441   1.711   0.549  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.643   2.063  -0.029  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.860   3.234  -0.468  0.00  0.00           O+0
HETATM   18  H   UNK     0      -5.263   0.187  -1.802  0.00  0.00           H+0
HETATM   19  H   UNK     0      -5.436   0.151  -0.033  0.00  0.00           H+0
HETATM   20  H   UNK     0      -3.226  -0.864   0.233  0.00  0.00           H+0
HETATM   21  H   UNK     0       1.450   0.865   2.175  0.00  0.00           H+0
HETATM   22  H   UNK     0       0.787  -0.779   2.384  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.796   1.465   0.342  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.449   0.763  -1.280  0.00  0.00           H+0
HETATM   25  H   UNK     0       4.613  -1.664  -1.919  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.061  -3.286  -0.858  0.00  0.00           H+0
HETATM   27  H   UNK     0       1.385  -2.529   0.796  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.332   2.464   0.626  0.00  0.00           H+0
CONECT    1    2   18   19                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   16                                                  
CONECT    5    4    6   20                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   15                                                  
CONECT    8    7    9   21   22                                             
CONECT    9    8   10   14                                                  
CONECT   10    9   11   23                                                  
CONECT   11   10   12   24                                                  
CONECT   12   11   13   25                                                  
CONECT   13   12   14   26                                                  
CONECT   14   13    9   27                                                  
CONECT   15    7   16   28                                                  
CONECT   16   15   17    4                                                  
CONECT   17   16                                                            
CONECT   18    1                                                            
CONECT   19    1                                                            
CONECT   20    5                                                            
CONECT   21    8                                                            
CONECT   22    8                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   14                                                            
CONECT   28   15                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Value	Source
Tensidol a	ChEBI
6-Benzyl-4-oxo-4H-pyran-3-carboxamide	MeSH

Chemical Formula

C₁₃H₁₁NO₃

Average Mass

229.2350 Da

Monoisotopic Mass

229.07389 Da

IUPAC Name

6-benzyl-4-oxo-4H-pyran-3-carboxamide

Traditional Name

6-benzyl-4-oxopyran-3-carboxamide

CAS Registry Number

Not Available

SMILES

NC(=O)C1=COC(CC2=CC=CC=C2)=CC1=O

InChI Identifier

InChI=1S/C13H11NO3/c14-13(16)11-8-17-10(7-12(11)15)6-9-4-2-1-3-5-9/h1-5,7-8H,6H2,(H2,14,16)

InChI Key

RQWMGMIZGOCPMP-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus carbonarius	NPAtlas	17420566
Pseudopestalotiopsis theae	LOTUS Database	35616633

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as pyranones and derivatives. These are compounds containing a pyran ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Pyranones and derivatives

Alternative Parents

Substituents

Pyranone
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Carboxamide group
Primary carboxylic acid amide
Cyclic ketone
Carboxylic acid derivative
Oxacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:69403 )
pyranone (CHEBI:69403 )

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	1.41	ALOGPS
logP	1.23	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	15.57	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	69.39 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	64.27 m³·mol⁻¹	ChemAxon
Polarizability	23.18 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA015651

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17226923

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16067346

PDB ID

Not Available

ChEBI ID

69403

Good Scents ID

Not Available

References

General References

Zhang Y, Zhu T, Fang Y, Liu H, Gu Q, Zhu W: Carbonarones A and B, new bioactive gamma-Pyrone and alpha-Pyridone derivatives from the marine-derived fungus Aspergillus carbonarius. J Antibiot (Tokyo). 2007 Feb;60(2):153-7. doi: 10.1038/ja.2007.15. [PubMed:17420566 ]

Showing NP-Card for Carbonarone A (NP0006988)

MOL for NP0006988 (Carbonarone A)

3D MOL for NP0006988 (Carbonarone A)

3D SDF for NP0006988 (Carbonarone A)

3D-SDF for NP0006988 (Carbonarone A)

PDB for NP0006988 (Carbonarone A)

3D PDB for NP0006988 (Carbonarone A)

SMILES for NP0006988 (Carbonarone A)

INCHI for NP0006988 (Carbonarone A)

Structure for NP0006988 (Carbonarone A)

3D Structure for NP0006988 (Carbonarone A)