NP-MRD: Showing NP-Card for Dehydroxynocardamine (NP0005838)

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Record Information

Version

2.0

Created at

2020-12-09 02:58:59 UTC

Updated at

2021-07-15 16:53:07 UTC

NP-MRD ID

NP0005838

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dehydroxynocardamine

Provided By

NPAtlas

Description

Dehydroxynocardamine is found in Streptomyces sp. Based on a literature review very few articles have been published on dehydroxynocardamine.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118053D          

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M  END

     RDKit          3D

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    2.8238    6.4443   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0996    4.4423    1.1497 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
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 19 21  1  0
 21 22  1  0
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 23 24  1  0
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 29 30  2  0
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 41  2  1  0
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 40 87  1  0
 40 88  1  0
 41 89  1  0
M  END


  Mrv1652307012118053D          

 89 89  0  0  0  0            999 V2000
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    3.9615   -4.9016   -1.0238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7223   -5.7285   -0.7121 C   0  0  1  0  0  0  0  0  0  0  0  0
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 41  2  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
  4 44  1  0  0  0  0
  4 45  1  0  0  0  0
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 12 55  1  0  0  0  0
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 14 57  1  0  0  0  0
 17 58  1  0  0  0  0
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 40 88  1  0  0  0  0
 41 89  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005838

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]ON1C(=O)C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N(O[H])C(=O)C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H48N6O8/c34-22-10-11-23(35)29-18-6-2-8-20-32(40)27(39)15-13-25(37)31-19-7-3-9-21-33(41)26(38)14-12-24(36)30-17-5-1-4-16-28-22/h40-41H,1-21H2,(H,28,34)(H,29,35)(H,30,36)(H,31,37)

> <INCHI_KEY>
ABHHIGWFFMCQOC-UHFFFAOYSA-N

> <FORMULA>
C27H48N6O8

> <MOLECULAR_WEIGHT>
584.715

> <EXACT_MASS>
584.35336253

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.73190400828834

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,12-dihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexone

> <ALOGPS_LOGP>
0.69

> <JCHEM_LOGP>
-2.1503132496666657

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.687263751674797

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.085203817907317

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3465296772352402

> <JCHEM_POLAR_SURFACE_AREA>
197.48

> <JCHEM_REFRACTIVITY>
150.87959999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,12-dihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 89 89  0  0  0  0  0  0  0  0999 V2000
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    1.8739   -5.0728    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8821   -1.5553    1.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1788   -1.2429    2.3750 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2679    0.7267   -0.9067 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6143    3.9563   -0.5855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1222    4.9983    0.3741 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2022    6.3668    0.8329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4323    7.4727    1.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3261    7.0784    1.4349 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948    5.6585   -0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385    4.6930    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3883    3.4611   -0.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    3.0455   -1.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5763    2.7179   -0.9508 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423    2.5969    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1687    1.1851    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4717   -1.0731    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   -2.2747   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569   -3.5048    0.5124 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588   -5.4639   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2755    4.4350   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358    3.4857   -1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9188    4.5908    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8896    5.8152    0.4563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7298    5.3286   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  O   UNK     0       4.911  -5.683   0.968  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.794  -4.699   0.182  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.962  -4.902  -1.024  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.722  -5.729  -0.712  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.874  -5.073   0.302  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.396  -4.894   1.451  0.00  0.00           O+0
HETATM    7  N   UNK     0       0.541  -4.643   0.069  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.406  -5.360  -0.751  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.695  -5.570   0.035  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.882  -4.949  -0.684  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.988  -4.661   0.295  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.807  -3.437  -0.125  0.00  0.00           C+0
HETATM   13  N   UNK     0      -4.820  -2.443   0.925  0.00  0.00           N+0
HETATM   14  O   UNK     0      -3.715  -2.375   1.724  0.00  0.00           O+0
HETATM   15  C   UNK     0      -5.882  -1.555   1.172  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.179  -1.243   2.375  0.00  0.00           O+0
HETATM   17  C   UNK     0      -6.716  -0.929   0.113  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.427   0.572   0.014  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.268   0.727  -0.907  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.258  -0.007  -1.931  0.00  0.00           O+0
HETATM   21  N   UNK     0      -4.210   1.649  -0.667  0.00  0.00           N+0
HETATM   22  C   UNK     0      -4.365   2.838   0.149  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.614   3.956  -0.586  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.122   4.998   0.374  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.880   5.643  -0.218  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.633   5.225   0.527  0.00  0.00           C+0
HETATM   27  N   UNK     0       0.202   6.367   0.833  0.00  0.00           N+0
HETATM   28  O   UNK     0      -0.432   7.473   1.335  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.605   6.395   0.644  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.326   7.078   1.435  0.00  0.00           O+0
HETATM   31  C   UNK     0       2.295   5.659  -0.445  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.338   4.693   0.104  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.388   3.461  -0.710  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.315   3.046  -1.220  0.00  0.00           O+0
HETATM   35  N   UNK     0       4.576   2.718  -0.951  0.00  0.00           N+0
HETATM   36  C   UNK     0       5.642   2.597   0.025  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.169   1.185   0.089  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.070   0.154  -0.079  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.472  -1.073   0.693  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.361  -2.275  -0.248  0.00  0.00           C+0
HETATM   41  N   UNK     0       5.457  -3.505   0.512  0.00  0.00           N+0
HETATM   42  H   UNK     0       4.559  -5.464  -1.750  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.614  -3.974  -1.489  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.141  -5.787  -1.656  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.062  -6.741  -0.416  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.232  -3.755   0.519  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.623  -4.714  -1.646  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.023  -6.324  -1.101  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.899  -6.649   0.171  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.650  -5.117   1.036  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.193  -5.684  -1.455  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.505  -4.008  -1.150  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.481  -4.394   1.267  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.610  -5.558   0.405  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.820  -3.808  -0.376  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.328  -3.031  -1.036  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.940  -2.254   1.103  0.00  0.00           H+0
HETATM   58  H   UNK     0      -7.787  -1.083   0.414  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.575  -1.409  -0.871  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.342   1.060  -0.385  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.227   0.980   1.024  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.257   1.494  -1.086  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.438   3.105   0.288  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.871   2.737   1.137  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.276   4.435  -1.338  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.736   3.486  -1.076  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.919   4.591   1.388  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.890   5.815   0.456  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.730   5.329  -1.288  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.953   6.750  -0.237  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.046   4.476  -0.049  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.892   4.704   1.491  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.605   7.397   2.298  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.568   5.149  -1.101  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.824   6.444  -1.061  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.311   5.229   0.123  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.100   4.442   1.150  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.733   2.216  -1.863  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.284   2.881   1.052  0.00  0.00           H+0
HETATM   80  H   UNK     0       6.484   3.257  -0.250  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.688   1.080   1.072  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.959   0.990  -0.682  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.924  -0.063  -1.167  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.087   0.568   0.287  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.502  -1.042   1.066  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.759  -1.293   1.527  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.207  -2.244  -0.969  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.383  -2.166  -0.756  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.072  -3.479   1.369  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   41                                                  
CONECT    3    2    4   42   43                                             
CONECT    4    3    5   44   45                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   46                                                  
CONECT    8    7    9   47   48                                             
CONECT    9    8   10   49   50                                             
CONECT   10    9   11   51   52                                             
CONECT   11   10   12   53   54                                             
CONECT   12   11   13   55   56                                             
CONECT   13   12   14   15                                                  
CONECT   14   13   57                                                       
CONECT   15   13   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   58   59                                             
CONECT   18   17   19   60   61                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   62                                                  
CONECT   22   21   23   63   64                                             
CONECT   23   22   24   65   66                                             
CONECT   24   23   25   67   68                                             
CONECT   25   24   26   69   70                                             
CONECT   26   25   27   71   72                                             
CONECT   27   26   28   29                                                  
CONECT   28   27   73                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   74   75                                             
CONECT   32   31   33   76   77                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   78                                                  
CONECT   36   35   37   79   80                                             
CONECT   37   36   38   81   82                                             
CONECT   38   37   39   83   84                                             
CONECT   39   38   40   85   86                                             
CONECT   40   39   41   87   88                                             
CONECT   41   40    2   89                                                  
CONECT   42    3                                                            
CONECT   43    3                                                            
CONECT   44    4                                                            
CONECT   45    4                                                            
CONECT   46    7                                                            
CONECT   47    8                                                            
CONECT   48    8                                                            
CONECT   49    9                                                            
CONECT   50    9                                                            
CONECT   51   10                                                            
CONECT   52   10                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   14                                                            
CONECT   58   17                                                            
CONECT   59   17                                                            
CONECT   60   18                                                            
CONECT   61   18                                                            
CONECT   62   21                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   23                                                            
CONECT   67   24                                                            
CONECT   68   24                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   26                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   36                                                            
CONECT   81   37                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   38                                                            
CONECT   85   39                                                            
CONECT   86   39                                                            
CONECT   87   40                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
MASTER        0    0    0    0    0    0    0    0   89    0  178    0
END

RDKit          3D

89 89  0  0  0  0  0  0  0  0999 V2000
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    4.7939   -4.6994    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615   -4.9016   -1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7223   -5.7285   -0.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -5.0728    0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963   -4.8936    1.4510 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Dehydroxynocardamine	MeSH

Chemical Formula

C₂₇H₄₈N₆O₈

Average Mass

584.7150 Da

Monoisotopic Mass

584.35336 Da

IUPAC Name

1,12-dihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexone

Traditional Name

1,12-dihydroxy-1,6,12,17,23,28-hexaazacyclotritriacontane-2,5,13,16,24,27-hexone

CAS Registry Number

Not Available

SMILES

ON1CCCCCNC(=O)CCC(=O)NCCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC1=O

InChI Identifier

InChI=1S/C27H48N6O8/c34-22-10-11-23(35)29-18-6-2-8-20-32(40)27(39)15-13-25(37)31-19-7-3-9-21-33(41)26(38)14-12-24(36)30-17-5-1-4-16-28-22/h40-41H,1-21H2,(H,28,34)(H,29,35)(H,30,36)(H,31,37)

InChI Key

ABHHIGWFFMCQOC-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
Streptomyces sp.	NPAtlas	15844966

Species Where Detected

Species Name	Source	Reference
Streptomyces lividans	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
Carboxamide group
Hydroxamic acid
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	0.69	ALOGPS
logP	-2.2	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.09	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	197.48 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	150.88 m³·mol⁻¹	ChemAxon
Polarizability	63.73 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA017033

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00029093

Chemspider ID

9781484

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11606728

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Dehydroxynocardamine (NP0005838)

MOL for NP0005838 (Dehydroxynocardamine)

3D MOL for NP0005838 (Dehydroxynocardamine)

3D SDF for NP0005838 (Dehydroxynocardamine)

3D-SDF for NP0005838 (Dehydroxynocardamine)

PDB for NP0005838 (Dehydroxynocardamine)

3D PDB for NP0005838 (Dehydroxynocardamine)

SMILES for NP0005838 (Dehydroxynocardamine)

INCHI for NP0005838 (Dehydroxynocardamine)

Structure for NP0005838 (Dehydroxynocardamine)

3D Structure for NP0005838 (Dehydroxynocardamine)