NP-MRD: Showing NP-Card for Dermacozine E (NP0009202)

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Record Information

Version

2.0

Created at

2020-12-09 06:37:32 UTC

Updated at

2021-07-15 17:02:35 UTC

NP-MRD ID

NP0009202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dermacozine E

Provided By

NPAtlas

Description

Dermacozine E is found in Dermacoccus abyssi. Based on a literature review very few articles have been published on Dermacozine E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106333D          

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M  END

     RDKit          3D

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M  END
> <DATABASE_ID>
NP0009202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C(=O)C1=C2N=C3C([H])=C([H])C4=C(C(=O)N([H])C(=O)C4=C3N(C2=C([H])C([H])=C1[H])C([H])([H])[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H16N4O3/c1-27-16-9-5-8-14(21(24)28)19(16)25-15-11-10-13-17(12-6-3-2-4-7-12)22(29)26-23(30)18(13)20(15)27/h2-11H,1H3,(H2,24,28)(H,26,29,30)

> <INCHI_KEY>
UPYQNHQWWCBCFM-UHFFFAOYSA-N

> <FORMULA>
C23H16N4O3

> <MOLECULAR_WEIGHT>
396.406

> <EXACT_MASS>
396.122240391

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
42.17566445573965

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-methyl-1,3-dioxo-4-phenyl-1,2,3,12-tetrahydro-2,7,12-triazatetraphene-8-carboxamide

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.6103356383333325

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.524707144176087

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.72393303149058

> <JCHEM_PKA_STRONGEST_BASIC>
3.2627032132085696

> <JCHEM_POLAR_SURFACE_AREA>
104.85999999999999

> <JCHEM_REFRACTIVITY>
117.2301

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-methyl-1,3-dioxo-4-phenyl-2H-2,7,12-triazatetraphene-8-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 50  0  0  0  0  0  0  0  0999 V2000
    1.4303   -2.6056    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -1.4558    0.7157 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -0.9967    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -1.8547    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350   -1.4036    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -0.1352    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    0.7160   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740    2.0566   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835    2.5382   -0.7092 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    2.7891   -0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    0.2678    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.0620   -0.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.6686   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    1.5293   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    1.1663   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -0.1005    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -0.5049    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735    0.4784   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    0.7589   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2857    1.6855   -1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9965    2.3275   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293    2.0301    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    1.1074    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -1.8090    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445   -2.1426    0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -2.6761    0.7342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -2.3055    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -3.2193    0.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -1.0170    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -0.6353    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -2.5247    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -3.5451    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -2.3444    2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -2.8619    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -2.0936    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    0.2299    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    3.2050   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    2.1920   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    2.5259   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    1.8571   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    0.2564   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5047    1.9284   -2.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382    3.0424   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3129    2.5594    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    0.9069    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6713   -3.6533    0.9491 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30  2  1  0
 11  3  1  0
 30 13  1  0
 29 16  1  0
 23 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
  9 38  1  0
 14 39  1  0
 15 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  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       1.430  -2.606   1.555  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.593  -1.456   0.716  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.900  -0.997   0.580  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.915  -1.855   0.908  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.235  -1.404   0.756  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.497  -0.135   0.290  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.469   0.716  -0.038  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.674   2.057  -0.536  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.984   2.538  -0.709  0.00  0.00           N+0
HETATM   10  O   UNK     0       3.705   2.789  -0.814  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.177   0.268   0.113  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.162   1.062  -0.213  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.911   0.669  -0.109  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.121   1.529  -0.413  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.419   1.166  -0.290  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.742  -0.101   0.139  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.049  -0.505   0.144  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.074   0.478  -0.178  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.322   0.759  -1.511  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.286   1.686  -1.853  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.997   2.328  -0.854  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.729   2.030   0.456  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.771   1.107   0.834  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.326  -1.809   0.451  0.00  0.00           C+0
HETATM   25  O   UNK     0      -4.545  -2.143   0.450  0.00  0.00           O+0
HETATM   26  N   UNK     0      -2.359  -2.676   0.734  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.036  -2.305   0.743  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.317  -3.219   0.983  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.726  -1.017   0.462  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.613  -0.635   0.360  0.00  0.00           C+0
HETATM   31  H   UNK     0       0.728  -2.525   2.428  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.878  -3.545   1.283  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.319  -2.344   2.365  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.750  -2.862   1.259  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.016  -2.094   1.021  0.00  0.00           H+0
HETATM   36  H   UNK     0       6.507   0.230   0.167  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.475   3.205  -0.081  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.515   2.192  -1.552  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.184   2.526  -0.761  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.233   1.857  -0.525  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.765   0.256  -2.302  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.505   1.928  -2.902  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.738   3.042  -1.163  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.313   2.559   1.209  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.596   0.907   1.874  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.671  -3.653   0.949  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   30                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   37   38                                                  
CONECT   10    8                                                            
CONECT   11    7   12    3                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15   39                                                  
CONECT   15   14   16   40                                                  
CONECT   16   15   17   29                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20   41                                                  
CONECT   20   19   21   42                                                  
CONECT   21   20   22   43                                                  
CONECT   22   21   23   44                                                  
CONECT   23   22   18   45                                                  
CONECT   24   17   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   46                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   16                                                  
CONECT   30   29    2   13                                                  
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   26                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

RDKit          3D

46 50  0  0  0  0  0  0  0  0999 V2000
    1.4303   -2.6056    1.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5934   -1.4558    0.7157 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8998   -0.9967    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9148   -1.8547    0.9084 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2350   -1.4036    0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4975   -0.1352    0.2898 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4694    0.7160   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6740    2.0566   -0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9835    2.5382   -0.7092 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7055    2.7891   -0.8139 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    0.2678    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.0620   -0.2130 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9107    0.6686   -0.1094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1206    1.5293   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4194    1.1663   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416   -0.1005    0.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0490   -0.5049    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735    0.4784   -0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3221    0.7589   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2857    1.6855   -1.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9965    2.3275   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7293    2.0301    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710    1.1074    0.8336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3263   -1.8090    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445   -2.1426    0.4500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588   -2.6761    0.7342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365   -2.3055    0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3165   -3.2193    0.9831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256   -1.0170    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -0.6353    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279   -2.5247    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8778   -3.5451    1.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -2.3444    2.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7502   -2.8619    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0162   -2.0936    1.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5073    0.2299    0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    3.2050   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    2.1920   -1.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1841    2.5259   -0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2332    1.8571   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    0.2564   -2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5047    1.9284   -2.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7382    3.0424   -1.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3129    2.5594    1.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5965    0.9069    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6713   -3.6533    0.9491 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
  7 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 17 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  2  0
 30  2  1  0
 11  3  1  0
 30 13  1  0
 29 16  1  0
 23 18  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  9 37  1  0
  9 38  1  0
 14 39  1  0
 15 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
 26 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Hydroxy-12-methyl-1-oxo-4-phenyl-1,12-dihydro-2,7,12-triazatetraphene-8-carboximidate	Generator

Chemical Formula

C₂₃H₁₆N₄O₃

Average Mass

396.4060 Da

Monoisotopic Mass

396.12224 Da

IUPAC Name

12-methyl-1,3-dioxo-4-phenyl-1,2,3,12-tetrahydro-2,7,12-triazatetraphene-8-carboxamide

Traditional Name

12-methyl-1,3-dioxo-4-phenyl-2H-2,7,12-triazatetraphene-8-carboxamide

CAS Registry Number

Not Available

SMILES

CN1C2=CC=CC(C(N)=O)=C2N=C2C=CC3=C(C(=O)NC(=O)C3=C12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H16N4O3/c1-27-16-9-5-8-14(21(24)28)19(16)25-15-11-10-13-17(12-6-3-2-4-7-12)22(29)26-23(30)18(13)20(15)27/h2-11H,1H3,(H2,24,28)(H,26,29,30)

InChI Key

UPYQNHQWWCBCFM-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
Dermacoccus abyssi	NPAtlas	20448892

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as phenazines and derivatives. These are polycyclic aromatic compounds containing a phenazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a pyrazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazanaphthalenes

Sub Class

Benzodiazines

Direct Parent

Phenazines and derivatives

Alternative Parents

Substituents

Phenazine
3-phenylpyridine
Isoquinolone
Isoquinoline
Pyridinone
Monocyclic benzene moiety
Pyrazine
Pyridine
Benzenoid
Heteroaromatic compound
Vinylogous amide
Primary carboxylic acid amide
Lactam
Carboxamide group
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organic nitrogen compound
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	1.59	ALOGPS
logP	1.61	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	9.72	ChemAxon
pKa (Strongest Basic)	3.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.86 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	117.23 m³·mol⁻¹	ChemAxon
Polarizability	42.18 Å³	ChemAxon
Number of Rings	5	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

NPA009834

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27024768

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46223918

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dermacozine E (NP0009202)

MOL for NP0009202 (Dermacozine E)

3D MOL for NP0009202 (Dermacozine E)

3D SDF for NP0009202 (Dermacozine E)

3D-SDF for NP0009202 (Dermacozine E)

PDB for NP0009202 (Dermacozine E)

3D PDB for NP0009202 (Dermacozine E)

SMILES for NP0009202 (Dermacozine E)

INCHI for NP0009202 (Dermacozine E)

Structure for NP0009202 (Dermacozine E)

3D Structure for NP0009202 (Dermacozine E)