NP-MRD: Showing NP-Card for Aspyridone A (NP0006963)

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Record Information

Version

2.0

Created at

2020-12-09 03:52:54 UTC

Updated at

2021-07-15 16:56:17 UTC

NP-MRD ID

NP0006963

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Aspyridone A

Provided By

NPAtlas

Description

Aspyridone A belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond. Aspyridone 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. Aspyridone A is found in Aspergillus nidulans. Based on a literature review very few articles have been published on aspyridone A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118363D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118363D          

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  5 35  1  0  0  0  0
  6 36  1  6  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
 12 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006963

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])N([H])C(=O)C(C(=O)[C@@]([H])(C([H])([H])[H])C([H])([H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO4/c1-4-11(2)9-12(3)17(22)16-18(23)15(10-20-19(16)24)13-5-7-14(21)8-6-13/h5-8,10-12,21H,4,9H2,1-3H3,(H2,20,23,24)/t11-,12-/m0/s1

> <INCHI_KEY>
LIBKJCZUBOETPB-RYUDHWBXSA-N

> <FORMULA>
C19H23NO4

> <MOLECULAR_WEIGHT>
329.396

> <EXACT_MASS>
329.162708225

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
36.55993496490571

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2S,4S)-2,4-dimethylhexanoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
3.6112974193333334

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.615265047099028

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.907201522312134

> <JCHEM_PKA_STRONGEST_BASIC>
-4.524481297438176

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
93.4739

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(2S,4S)-2,4-dimethylhexanoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
    5.5604    0.3896   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    1.1093    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    0.3444    1.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7021   -0.8756    1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    0.2179    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256   -0.4045   -0.2932 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6385    0.1951   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -0.6943   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -1.9604   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.1765   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -0.3964   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -1.7438    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    0.3318   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -0.2277   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -1.2641   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414   -1.7214   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7771   -1.1625    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0757   -1.6350    0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666   -0.1106    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876    0.3513    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    1.6792   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    2.2299   -0.6145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    1.5183   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    2.1527   -0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.6726   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392    0.9649   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6774    0.3418   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8120    1.5843    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450    2.0416    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.0402    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.3258    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812   -0.5260    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   -1.5727    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.1958    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -0.4134    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -1.4738   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    1.1852   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    0.1446   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -0.4583   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -2.1670    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176   -1.7183   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180   -2.5484   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8239   -1.2031    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9328    0.3292    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    1.1832    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666    2.2947   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    3.2742   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 10  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  1
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  6
  7 37  1  0
  7 38  1  0
  7 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
M  END

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  C   UNK     0       5.560   0.390  -0.651  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.950   1.109   0.497  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.048   0.344   1.375  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.702  -0.876   1.998  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.659   0.218   0.963  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.226  -0.405  -0.293  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.639   0.195  -1.596  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.770  -0.694  -0.225  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.466  -1.960  -0.074  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.359   0.177  -0.285  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.642  -0.396  -0.122  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.755  -1.744   0.135  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.803   0.332  -0.205  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.148  -0.228  -0.078  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.646  -1.264  -0.800  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.941  -1.721  -0.578  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.777  -1.163   0.364  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.076  -1.635   0.573  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.267  -0.111   1.093  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.988   0.351   0.884  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.663   1.679  -0.459  0.00  0.00           C+0
HETATM   22  N   UNK     0      -1.457   2.230  -0.615  0.00  0.00           N+0
HETATM   23  C   UNK     0      -0.301   1.518  -0.536  0.00  0.00           C+0
HETATM   24  O   UNK     0       0.791   2.153  -0.708  0.00  0.00           O+0
HETATM   25  H   UNK     0       5.245  -0.673  -0.734  0.00  0.00           H+0
HETATM   26  H   UNK     0       5.439   0.965  -1.570  0.00  0.00           H+0
HETATM   27  H   UNK     0       6.677   0.342  -0.483  0.00  0.00           H+0
HETATM   28  H   UNK     0       5.812   1.584   1.087  0.00  0.00           H+0
HETATM   29  H   UNK     0       4.445   2.042   0.091  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.978   1.040   2.332  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.998  -1.326   2.707  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.581  -0.526   2.579  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.089  -1.573   1.231  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.115   1.196   1.116  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.101  -0.413   1.787  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.684  -1.474  -0.360  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.063   1.185  -1.597  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.713   0.145  -2.279  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.348  -0.458  -2.187  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.645  -2.167   0.276  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.018  -1.718  -1.557  0.00  0.00           H+0
HETATM   42  H   UNK     0      -6.318  -2.548  -1.164  0.00  0.00           H+0
HETATM   43  H   UNK     0      -8.824  -1.203   0.013  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.933   0.329   1.838  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.628   1.183   1.483  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.567   2.295  -0.531  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.345   3.274  -0.811  0.00  0.00           H+0
CONECT    1    2   25   26   27                                             
CONECT    2    1    3   28   29                                             
CONECT    3    2    4    5   30                                             
CONECT    4    3   31   32   33                                             
CONECT    5    3    6   34   35                                             
CONECT    6    5    7    8   36                                             
CONECT    7    6   37   38   39                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   23                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   40                                                       
CONECT   13   11   14   21                                                  
CONECT   14   13   15   20                                                  
CONECT   15   14   16   41                                                  
CONECT   16   15   17   42                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   43                                                       
CONECT   19   17   20   44                                                  
CONECT   20   19   14   45                                                  
CONECT   21   13   22   46                                                  
CONECT   22   21   23   47                                                  
CONECT   23   22   24   10                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40   12                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

RDKit          3D

47 48  0  0  0  0  0  0  0  0999 V2000
    5.5604    0.3896   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9498    1.1093    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477    0.3444    1.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7021   -0.8756    1.9975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6590    0.2179    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2256   -0.4045   -0.2932 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6385    0.1951   -1.5963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -0.6943   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4660   -1.9604   -0.0738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    0.1765   -0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6416   -0.3964   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7553   -1.7438    0.1351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8028    0.3318   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1480   -0.2277   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6457   -1.2641   -0.7999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9414   -1.7214   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7771   -1.1625    0.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0757   -1.6350    0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2666   -0.1106    1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9876    0.3513    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6627    1.6792   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573    2.2299   -0.6145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3013    1.5183   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    2.1527   -0.7084 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2453   -0.6726   -0.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4392    0.9649   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6774    0.3418   -0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8120    1.5843    1.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4450    2.0416    0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9783    1.0402    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9984   -1.3258    2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5812   -0.5260    2.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0888   -1.5727    1.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    1.1958    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013   -0.4134    1.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6844   -1.4738   -0.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625    1.1852   -1.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7132    0.1446   -2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3479   -0.4583   -2.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6449   -2.1670    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0176   -1.7183   -1.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3180   -2.5484   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8239   -1.2031    0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9328    0.3292    1.8381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    1.1832    1.4826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666    2.2947   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455    3.2742   -0.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 20  2  0
 13 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 10  1  0
 20 14  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  1
  4 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  6 36  1  6
  7 37  1  0
  7 38  1  0
  7 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₂₃NO₄

Average Mass

329.3960 Da

Monoisotopic Mass

329.16271 Da

IUPAC Name

3-[(2S,4S)-2,4-dimethylhexanoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one

Traditional Name

3-[(2S,4S)-2,4-dimethylhexanoyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C[C@H](C)C(=O)C1=C(O)C(=CNC1=O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C19H23NO4/c1-4-11(2)9-12(3)17(22)16-18(23)15(10-20-19(16)24)13-5-7-14(21)8-6-13/h5-8,10-12,21H,4,9H2,1-3H3,(H2,20,23,24)/t11-,12-/m0/s1

InChI Key

LIBKJCZUBOETPB-RYUDHWBXSA-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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus nidulans	NPAtlas	17369821

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Phenylpyridines

Direct Parent

Phenylpyridines

Alternative Parents

Substituents

3-phenylpyridine
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Dihydropyridine
Phenol
Hydroxypyridine
Pyridinone
Monocyclic benzene moiety
Hydropyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Vinylogous acid
Ketone
Lactam
Azacycle
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

polyketide (CHEBI:64704 )
pyridone (CHEBI:64704 )

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	2.9	ALOGPS
logP	3.61	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.47 m³·mol⁻¹	ChemAxon
Polarizability	36.56 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

NPA024793

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13085520

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15942860

PDB ID

Not Available

ChEBI ID

64704

Good Scents ID

Not Available

References

General References

Showing NP-Card for Aspyridone A (NP0006963)

MOL for NP0006963 (Aspyridone A)

3D MOL for NP0006963 (Aspyridone A)

3D SDF for NP0006963 (Aspyridone A)

3D-SDF for NP0006963 (Aspyridone A)

PDB for NP0006963 (Aspyridone A)

3D PDB for NP0006963 (Aspyridone A)

SMILES for NP0006963 (Aspyridone A)

INCHI for NP0006963 (Aspyridone A)

Structure for NP0006963 (Aspyridone A)

3D Structure for NP0006963 (Aspyridone A)