NP-MRD: Showing NP-Card for Quinocinnolinomycin D (NP0014733)

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Record Information

Version

2.0

Created at

2021-01-05 23:49:30 UTC

Updated at

2021-07-15 17:18:04 UTC

NP-MRD ID

NP0014733

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quinocinnolinomycin D

Provided By

NPAtlas

Description

Quinocinnolinomycin D 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. Quinocinnolinomycin D is found in Unknown-fungus sp. Based on a literature review very few articles have been published on Quinocinnolinomycin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120063D          

 65 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242120063D          

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   -1.0376   -0.1648   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  9 10  1  0  0  0  0
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  9 26  2  0  0  0  0
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  4 35  1  0  0  0  0
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 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014733

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C(\[H])=C(/[H])C1=NN=C2C(=O)C(N([H])C([H])([H])[H])=C([H])C(=O)C2=C1[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H35N3O3/c1-17(2)11-9-7-5-4-6-8-10-12-19(28)14-13-18-15-20-22(29)16-21(25-3)24(30)23(20)27-26-18/h13-17,19,25,28H,4-12H2,1-3H3/b14-13+/t19-/m1/s1

> <INCHI_KEY>
HHOLQDXTONXHBU-UHFFFAOYSA-N

> <FORMULA>
C24H35N3O3

> <MOLECULAR_WEIGHT>
413.562

> <EXACT_MASS>
413.267841999

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
48.76137346071057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1E,3R)-3-hydroxy-13-methyltetradec-1-en-1-yl]-7-(methylamino)-5,8-dihydrocinnoline-5,8-dione

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.2629292140000015

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.86590078944835

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.980682113299904

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5428025187457215

> <JCHEM_POLAR_SURFACE_AREA>
92.18

> <JCHEM_REFRACTIVITY>
123.50489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1E,3R)-3-hydroxy-13-methyltetradec-1-en-1-yl]-7-(methylamino)cinnoline-5,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 65 66  0  0  0  0  0  0  0  0999 V2000
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    7.5438    1.6794    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 26  2  0
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 29  3  1  0
 28  7  1  0
  1 31  1  0
  1 32  1  0
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 10 37  1  0
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 25 65  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     -10.464  -1.278   1.712  0.00  0.00           C+0
HETATM    2  N   UNK     0      -9.183  -1.208   2.354  0.00  0.00           N+0
HETATM    3  C   UNK     0      -8.050  -0.814   1.598  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.329   0.209   2.034  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.166   0.654   1.305  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.450   1.630   1.692  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.778  -0.041   0.059  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.690   0.336  -0.670  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.318  -0.297  -1.824  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.162   0.079  -2.627  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.396   1.074  -2.273  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.202   1.487  -3.073  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.960   0.609  -4.097  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.022   1.471  -2.036  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.032   0.079  -1.553  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.936  -0.363  -0.505  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.409  -0.280  -0.614  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.982   1.070  -0.694  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.451   1.205  -0.761  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.274   0.885   0.412  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.200  -0.458   1.005  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.173  -0.665   2.153  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.606  -0.516   1.859  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.069  -1.460   0.768  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.178   0.834   1.681  0.00  0.00           C+0
HETATM   26  N   UNK     0      -5.097  -1.349  -2.233  0.00  0.00           N+0
HETATM   27  N   UNK     0      -6.139  -1.704  -1.527  0.00  0.00           N+0
HETATM   28  C   UNK     0      -6.523  -1.105  -0.401  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.688  -1.521   0.365  0.00  0.00           C+0
HETATM   30  O   UNK     0      -8.397  -2.494  -0.026  0.00  0.00           O+0
HETATM   31  H   UNK     0     -10.379  -1.431   0.618  0.00  0.00           H+0
HETATM   32  H   UNK     0     -11.028  -2.135   2.130  0.00  0.00           H+0
HETATM   33  H   UNK     0     -11.001  -0.325   1.943  0.00  0.00           H+0
HETATM   34  H   UNK     0      -9.106  -1.446   3.361  0.00  0.00           H+0
HETATM   35  H   UNK     0      -7.587   0.746   2.950  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.117   1.164  -0.304  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.934  -0.469  -3.525  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.564   1.667  -1.385  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.323   2.531  -3.406  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.031   0.563  -4.390  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.296   2.182  -1.252  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.811   1.800  -2.701  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.038  -0.165  -1.210  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.112  -0.603  -2.468  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.683   0.129   0.512  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.700  -1.454  -0.243  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.737  -0.816  -1.590  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.827  -0.909   0.171  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.660   1.681   0.227  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.580   1.618  -1.597  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.651   2.299  -1.091  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.791   0.584  -1.676  0.00  0.00           H+0
HETATM   53  H   UNK     0       6.362   1.058   0.089  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.115   1.623   1.254  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.157  -1.312   0.332  0.00  0.00           H+0
HETATM   56  H   UNK     0       4.200  -0.483   1.589  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.002  -1.718   2.531  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.847  -0.031   3.012  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.131  -0.959   2.809  0.00  0.00           H+0
HETATM   60  H   UNK     0       9.169  -1.352   0.663  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.528  -1.266  -0.174  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.785  -2.486   1.106  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.112   0.948   2.334  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.609   1.017   0.654  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.544   1.679   1.989  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   34                                                  
CONECT    3    2    4   29                                                  
CONECT    4    3    5   35                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   28                                                  
CONECT    8    7    9   36                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13   14   39                                             
CONECT   13   12   40                                                       
CONECT   14   12   15   41   42                                             
CONECT   15   14   16   43   44                                             
CONECT   16   15   17   45   46                                             
CONECT   17   16   18   47   48                                             
CONECT   18   17   19   49   50                                             
CONECT   19   18   20   51   52                                             
CONECT   20   19   21   53   54                                             
CONECT   21   20   22   55   56                                             
CONECT   22   21   23   57   58                                             
CONECT   23   22   24   25   59                                             
CONECT   24   23   60   61   62                                             
CONECT   25   23   63   64   65                                             
CONECT   26    9   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29    7                                                  
CONECT   29   28   30    3                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    4                                                            
CONECT   36    8                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   15                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   17                                                            
CONECT   49   18                                                            
CONECT   50   18                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   24                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  132    0
END

RDKit          3D

65 66  0  0  0  0  0  0  0  0999 V2000
  -10.4644   -1.2782    1.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1831   -1.2078    2.3541 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0504   -0.8136    1.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3288    0.2094    2.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1659    0.6535    1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4503    1.6302    1.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7784   -0.0411    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6898    0.3357   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3183   -0.2967   -1.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1624    0.0793   -2.6267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956    1.0737   -2.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2017    1.4869   -3.0731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9604    0.6094   -4.0973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0216    1.4711   -2.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0321    0.0792   -1.5525 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355   -0.3627   -0.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087   -0.2796   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816    1.0697   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506    1.2049   -0.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2735    0.8847    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1998   -0.4581    1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1733   -0.6647    2.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6061   -0.5162    1.8590 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0687   -1.4602    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1783    0.8338    1.6809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0969   -1.3487   -2.2327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1393   -1.7036   -1.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5230   -1.1055   -0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6884   -1.5211    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3973   -2.4944   -0.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3785   -1.4313    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0281   -2.1345    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0012   -0.3245    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1057   -1.4463    3.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5865    0.7457    2.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1168    1.1641   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9345   -0.4688   -3.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5644    1.6665   -1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3235    2.5313   -3.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    0.5628   -4.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2964    2.1820   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111    1.8004   -2.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376   -0.1648   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -0.6032   -2.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6828    0.1291    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995   -1.4545   -0.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -0.8156   -1.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267   -0.9089    0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595    1.6810    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    1.6184   -1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6511    2.2994   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    0.5842   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3618    1.0578    0.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1148    1.6229    1.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1571   -1.3121    0.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2002   -0.4831    1.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0020   -1.7175    2.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8471   -0.0305    3.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1309   -0.9586    2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695   -1.3518    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5279   -1.2665   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7848   -2.4865    1.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1122    0.9476    2.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6093    1.0167    0.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5438    1.6794    1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 23 25  1  0
  9 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29  3  1  0
 28  7  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  4 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  6
 13 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 18 49  1  0
 18 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  1
 24 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₄H₃₅N₃O₃

Average Mass

413.5620 Da

Monoisotopic Mass

413.26784 Da

IUPAC Name

3-[(1E,3R)-3-hydroxy-13-methyltetradec-1-en-1-yl]-7-(methylamino)-5,8-dihydrocinnoline-5,8-dione

Traditional Name

3-[(1E,3R)-3-hydroxy-13-methyltetradec-1-en-1-yl]-7-(methylamino)cinnoline-5,8-dione

CAS Registry Number

Not Available

SMILES

CNC1=CC(=O)C2=CC(C=CC(O)CCCCCCCCCC(C)C)=NN=C2C1=O

InChI Identifier

InChI=1S/C24H35N3O3/c1-17(2)11-9-7-5-4-6-8-10-12-19(28)14-13-18-15-20-22(29)16-21(25-3)24(30)23(20)27-26-18/h13-17,19,25,28H,4-12H2,1-3H3

InChI Key

HHOLQDXTONXHBU-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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Unknown-fungus sp.	NPAtlas	26371303

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
Pyridazine
Heteroaromatic compound
Vinylogous amide
Secondary alcohol
Azacycle
Organoheterocyclic compound
Secondary amine
Enamine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.56	ALOGPS
logP	4.26	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	11.98	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.18 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	123.5 m³·mol⁻¹	ChemAxon
Polarizability	48.76 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

NPA006887

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585041

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Quinocinnolinomycin D (NP0014733)

MOL for NP0014733 (Quinocinnolinomycin D)

3D MOL for NP0014733 (Quinocinnolinomycin D)

3D SDF for NP0014733 (Quinocinnolinomycin D)

3D-SDF for NP0014733 (Quinocinnolinomycin D)

PDB for NP0014733 (Quinocinnolinomycin D)

3D PDB for NP0014733 (Quinocinnolinomycin D)

SMILES for NP0014733 (Quinocinnolinomycin D)

INCHI for NP0014733 (Quinocinnolinomycin D)

Structure for NP0014733 (Quinocinnolinomycin D)

3D Structure for NP0014733 (Quinocinnolinomycin D)