NP-MRD: Showing NP-Card for Undecylprodigiosin (NP0021552)

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Record Information

Version

2.0

Created at

2021-01-06 06:50:40 UTC

Updated at

2021-07-15 17:36:39 UTC

NP-MRD ID

NP0021552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Undecylprodigiosin

Provided By

NPAtlas

Description

Undecylprodigiosin, also known as prodigiosin 25C, belongs to the class of organic compounds known as dipyrrins. Dipyrrins are compounds containing two pyrrole rings fused via a methine (-C=) group. Undecylprodigiosin is found in Actinomadura pelletieri, Streptomyces albidoflavus, Streptomyces avermitilis, Streptomyces coelicolor, Streptomyces hiroshimensis, Streptomyces lividans, Streptomyces longisporus, Streptomyces parvulus, Streptomyces sp. CP1130 and Streptomyces werraensis. Undecylprodigiosin was first documented in 2021 (PMID: 34584035). Based on a literature review a small amount of articles have been published on undecylprodigiosin (PMID: 34576306) (PMID: 34426858) (PMID: 34331180).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105163D          

 64 66  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242105163D          

 64 66  0  0  0  0            999 V2000
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   -4.8111   -1.4810   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074   -0.5556   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4980    0.6531   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.9193    1.6473   -1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6445    2.4740   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4088    2.2011    0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3638   -0.2518    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0005    1.2134    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4149    1.6947    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8380    0.3902   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721    1.6395   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028   -1.1327   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415    0.5216   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083   -0.6592    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    0.9872    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -0.6685    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -1.7827    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -0.0824   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    0.9759   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -0.3181   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687   -1.8495   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.2695    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0817   -3.5589    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5527    0.2141   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 15 29  1  0  0  0  0
 29 12  1  0  0  0  0
 26 17  1  0  0  0  0
 24 20  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
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  9 47  1  0  0  0  0
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 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 64  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])=C([H])C([H])=C1C1=N\C(=C(/[H])C2=C([H])C([H])=C(N2[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])([H])C([H])([H])[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3/b24-18+

> <INCHI_KEY>
HIYSWASSDOXZLC-UHFFFAOYSA-N

> <FORMULA>
C25H35N3O

> <MOLECULAR_WEIGHT>
393.575

> <EXACT_MASS>
393.278012759

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
49.62761156449379

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4'-methoxy-5'-[(5-undecyl-1H-pyrrol-2-yl)methylidene]-1H,5'H-2,2'-bipyrrole

> <ALOGPS_LOGP>
6.99

> <JCHEM_LOGP>
6.136262282666668

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.52033058310161

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.41621945115861

> <JCHEM_PKA_STRONGEST_BASIC>
4.598527140881618

> <JCHEM_POLAR_SURFACE_AREA>
53.17

> <JCHEM_REFRACTIVITY>
124.7792

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.14e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]-1'H-2,2'-bipyrrole

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
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    1.8048    0.9759   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5527    0.2141   -0.5397 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
  4  5  1  0
  5  6  1  0
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 29 12  1  0
 26 17  1  0
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  1 31  1  0
  1 32  1  0
  2 33  1  0
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 25 60  1  0
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 28 63  1  0
 29 64  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      10.621   1.213  -0.433  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.274   0.527  -0.555  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.526   0.610   0.756  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.185  -0.071   0.664  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.335   0.560  -0.384  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.976  -0.091  -0.511  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.174  -0.029   0.746  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.843  -0.705   0.538  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.019  -0.089  -0.540  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.703  -0.786  -0.725  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.151  -0.766   0.505  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.413  -1.469   0.180  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.742  -2.777   0.293  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.035  -2.963  -0.133  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.493  -1.697  -0.517  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.811  -1.481  -1.064  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.607  -0.556  -0.578  0.00  0.00           C+0
HETATM   18  N   UNK     0      -6.935  -0.276  -1.075  0.00  0.00           N+0
HETATM   19  C   UNK     0      -7.498   0.653  -0.394  0.00  0.00           C+0
HETATM   20  C   UNK     0      -8.833   1.219  -0.582  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.779   0.885  -1.530  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.919   1.647  -1.381  0.00  0.00           C+0
HETATM   23  C   UNK     0     -10.645   2.474  -0.298  0.00  0.00           C+0
HETATM   24  N   UNK     0      -9.409   2.201   0.155  0.00  0.00           N+0
HETATM   25  C   UNK     0      -6.554   1.063   0.629  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.443   0.362   0.532  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.346   0.503   1.359  0.00  0.00           O+0
HETATM   28  C   UNK     0      -4.364  -0.252   2.570  0.00  0.00           C+0
HETATM   29  N   UNK     0      -2.506  -0.820  -0.322  0.00  0.00           N+0
HETATM   30  H   UNK     0      11.371   0.608  -1.004  0.00  0.00           H+0
HETATM   31  H   UNK     0      11.001   1.213   0.616  0.00  0.00           H+0
HETATM   32  H   UNK     0      10.610   2.251  -0.787  0.00  0.00           H+0
HETATM   33  H   UNK     0       9.428  -0.523  -0.820  0.00  0.00           H+0
HETATM   34  H   UNK     0       8.720   1.114  -1.324  0.00  0.00           H+0
HETATM   35  H   UNK     0       9.087   0.091   1.568  0.00  0.00           H+0
HETATM   36  H   UNK     0       8.415   1.695   0.999  0.00  0.00           H+0
HETATM   37  H   UNK     0       7.399  -1.151   0.444  0.00  0.00           H+0
HETATM   38  H   UNK     0       6.722  -0.072   1.672  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.838   0.390  -1.375  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.272   1.640  -0.215  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.103  -1.133  -0.820  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.441   0.522  -1.297  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.708  -0.659   1.517  0.00  0.00           H+0
HETATM   44  H   UNK     0       4.063   0.987   1.159  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.271  -0.669   1.496  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.044  -1.783   0.334  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.522  -0.082  -1.528  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.805   0.976  -0.277  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.115  -0.318  -1.555  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.869  -1.849  -1.072  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.349  -1.270   1.369  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.353   0.291   0.768  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.082  -3.559   0.665  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.535  -3.909  -0.144  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.159  -2.093  -1.893  0.00  0.00           H+0
HETATM   56  H   UNK     0      -9.604   0.117  -2.273  0.00  0.00           H+0
HETATM   57  H   UNK     0     -11.840   1.623  -1.971  0.00  0.00           H+0
HETATM   58  H   UNK     0     -11.331   3.203   0.091  0.00  0.00           H+0
HETATM   59  H   UNK     0      -8.898   2.652   0.965  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.750   1.828   1.352  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.430  -1.329   2.255  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.470  -0.091   3.189  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.321  -0.016   3.081  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.553   0.214  -0.540  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   33   34                                             
CONECT    3    2    4   35   36                                             
CONECT    4    3    5   37   38                                             
CONECT    5    4    6   39   40                                             
CONECT    6    5    7   41   42                                             
CONECT    7    6    8   43   44                                             
CONECT    8    7    9   45   46                                             
CONECT    9    8   10   47   48                                             
CONECT   10    9   11   49   50                                             
CONECT   11   10   12   51   52                                             
CONECT   12   11   13   29                                                  
CONECT   13   12   14   53                                                  
CONECT   14   13   15   54                                                  
CONECT   15   14   16   29                                                  
CONECT   16   15   17   55                                                  
CONECT   17   16   18   26                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   24                                                  
CONECT   21   20   22   56                                                  
CONECT   22   21   23   57                                                  
CONECT   23   22   24   58                                                  
CONECT   24   23   20   59                                                  
CONECT   25   19   26   60                                                  
CONECT   26   25   27   17                                                  
CONECT   27   26   28                                                       
CONECT   28   27   61   62   63                                             
CONECT   29   15   12   64                                                  
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    5                                                            
CONECT   41    6                                                            
CONECT   42    6                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    8                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48    9                                                            
CONECT   49   10                                                            
CONECT   50   10                                                            
CONECT   51   11                                                            
CONECT   52   11                                                            
CONECT   53   13                                                            
CONECT   54   14                                                            
CONECT   55   16                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   23                                                            
CONECT   59   24                                                            
CONECT   60   25                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   29                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

RDKit          3D

64 66  0  0  0  0  0  0  0  0999 V2000
   10.6210    1.2128   -0.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2744    0.5267   -0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5259    0.6104    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1854   -0.0711    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3354    0.5603   -0.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -0.0909   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -0.0293    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8429   -0.7052    0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188   -0.0888   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028   -0.7862   -0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -0.7660    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4131   -1.4686    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7424   -2.7765    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0350   -2.9631   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -1.6968   -0.5173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8111   -1.4810   -1.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6074   -0.5556   -0.5781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9352   -0.2758   -1.0749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4980    0.6531   -0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8331    1.2187   -0.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7790    0.8850   -1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9193    1.6473   -1.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6445    2.4740   -0.2975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4088    2.2011    0.1546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5544    1.0626    0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4431    0.3620    0.5322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3463    0.5035    1.3588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3638   -0.2518    2.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5055   -0.8197   -0.3220 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714    0.6080   -1.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0005    1.2134    0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6100    2.2510   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4284   -0.5231   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7205    1.1140   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867    0.0906    1.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4149    1.6947    0.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3989   -1.1513    0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7222   -0.0716    1.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8380    0.3902   -1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2721    1.6395   -0.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1028   -1.1327   -0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415    0.5216   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7083   -0.6592    1.5165 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    0.9872    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -0.6685    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0438   -1.7827    0.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5217   -0.0824   -1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8048    0.9759   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1147   -0.3181   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8687   -1.8495   -1.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3488   -1.2695    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3531    0.2907    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0817   -3.5589    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355   -3.9086   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1588   -2.0926   -1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6042    0.1166   -2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8397    1.6230   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3305    3.2029    0.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8982    2.6517    0.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7498    1.8283    1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4298   -1.3292    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4699   -0.0911    3.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3213   -0.0155    3.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5527    0.2141   -0.5397 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
  4  5  1  0
  5  6  1  0
  6  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  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
 23 24  1  0
 19 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 15 29  1  0
 29 12  1  0
 26 17  1  0
 24 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 13 53  1  0
 14 54  1  0
 16 55  1  0
 21 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 28 61  1  0
 28 62  1  0
 28 63  1  0
 29 64  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Prodigiosin 25C	HMDB
Prodigiosin 25-C	HMDB

Chemical Formula

C₂₅H₃₅N₃O

Average Mass

393.5750 Da

Monoisotopic Mass

393.27801 Da

IUPAC Name

4'-methoxy-5'-[(5-undecyl-1H-pyrrol-2-yl)methylidene]-1H,5'H-2,2'-bipyrrole

Traditional Name

4-methoxy-5-[(5-undecyl-1H-pyrrol-2-yl)methylidene]-1'H-2,2'-bipyrrole

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC1=CC=C(N1)C=C1N=C(C=C1OC)C1=CC=CN1

InChI Identifier

InChI=1S/C25H35N3O/c1-3-4-5-6-7-8-9-10-11-13-20-15-16-21(27-20)18-24-25(29-2)19-23(28-24)22-14-12-17-26-22/h12,14-19,26-27H,3-11,13H2,1-2H3

InChI Key

HIYSWASSDOXZLC-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
Actinomadura pelletieri	NPAtlas	5132249
Streptomyces albidoflavus	LOTUS Database	35616633
Streptomyces avermitilis	LOTUS Database	35616633
Streptomyces coelicolor	LOTUS Database	35616633
Streptomyces hiroshimensis	LOTUS Database	35616633
Streptomyces lividans	LOTUS Database	35616633
Streptomyces longisporus	LOTUS Database	35616633
Streptomyces parvulus	LOTUS Database	35616633
Streptomyces sp. CP1130	Bacteria	KNApSAcK
Streptomyces werraensis	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. Y-42	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dipyrrins. Dipyrrins are compounds containing two pyrrole rings fused via a methine (-C=) group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrroles

Sub Class

Substituted pyrroles

Direct Parent

Dipyrrins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic 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	6.99	ALOGPS
logP	6.14	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	15.42	ChemAxon
pKa (Strongest Basic)	4.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	53.17 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	124.78 m³·mol⁻¹	ChemAxon
Polarizability	49.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA009372

HMDB ID

HMDB0259405

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018035

Chemspider ID

26540041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Undecylprodigiosin

METLIN ID

Not Available

PubChem Compound

136248814

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jin XM, Choi MY, Tsevelkhoroloo M, Park U, Suh JW, Hong SK: SCO6992, A Protein with beta-Glucuronidase Activity, Complements a Mutation at the absR Locus and Promotes Antibiotic Biosynthesis in Streptomyces coelicolor. J Microbiol Biotechnol. 2021 Sep 25;31(12). pii: jmb.2108.08001. doi: 10.4014/jmb.2108.08001. [PubMed:34584035 ]
Gonzalez-Quinonez N, Gutierrez-Del-Rio I, Garcia-Cancela P, Fernandez-Garcia G, Alonso-Fernandez S, Yague P, Perez-Valero A, Montes-Bayon M, Lombo F, Manteca A: The Modulation of SCO2730/31 Copper Chaperone/Transporter Orthologue Expression Enhances Secondary Metabolism in Streptomycetes. Int J Mol Sci. 2021 Sep 20;22(18). pii: ijms221810143. doi: 10.3390/ijms221810143. [PubMed:34576306 ]
Liu M, Xu W, Zhu Y, Cui X, Pang X: The Response Regulator MacR and its Potential in Improvement of Antibiotic Production in Streptomyces coelicolor. Curr Microbiol. 2021 Oct;78(10):3696-3707. doi: 10.1007/s00284-021-02633-3. Epub 2021 Aug 23. [PubMed:34426858 ]
Arshadi Z, Hosseini SA, Fatehi D, Mirzaei SA, Elahian F: Butylcycloheptylprodigiosin and undecylprodigiosin are potential photosensitizer candidates for photodynamic cancer therapy. Mol Biol Rep. 2021 Aug;48(8):5965-5975. doi: 10.1007/s11033-021-06598-1. Epub 2021 Jul 30. [PubMed:34331180 ]

Showing NP-Card for Undecylprodigiosin (NP0021552)

MOL for NP0021552 (Undecylprodigiosin)

3D MOL for NP0021552 (Undecylprodigiosin)

3D SDF for NP0021552 (Undecylprodigiosin)

3D-SDF for NP0021552 (Undecylprodigiosin)

PDB for NP0021552 (Undecylprodigiosin)

3D PDB for NP0021552 (Undecylprodigiosin)

SMILES for NP0021552 (Undecylprodigiosin)

INCHI for NP0021552 (Undecylprodigiosin)

Structure for NP0021552 (Undecylprodigiosin)

3D Structure for NP0021552 (Undecylprodigiosin)