NP-MRD: Showing NP-Card for Mindapyrrole A (NP0019289)

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Record Information

Version

2.0

Created at

2021-01-06 04:50:49 UTC

Updated at

2021-07-15 17:30:34 UTC

NP-MRD ID

NP0019289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Mindapyrrole A

Provided By

NPAtlas

Description

Mindapyrrole A is found in Pseudomonas. Based on a literature review very few articles have been published on Mindapyrrole A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120153D          

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 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 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
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 32  2  0  0  0  0
 32 33  1  0  0  0  0
 15 34  2  0  0  0  0
 34 35  1  0  0  0  0
  9  3  1  0  0  0  0
 34 10  1  0  0  0  0
 32 17  1  0  0  0  0
 31 25  1  0  0  0  0
  4 36  1  0  0  0  0
  9 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 21 45  1  0  0  0  0
 26 46  1  0  0  0  0
 31 47  1  0  0  0  0
 33 48  1  0  0  0  0
 35 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0019289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C(O[H])=C1C(=O)C1=C([H])C(Cl)=C(Cl)N1[H])C([H])([H])C1=C(O[H])C(C(=O)C2=C([H])C(Cl)=C(Cl)N2[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H14Cl4N2O6/c24-10-6-12(28-22(10)26)20(34)16-14(30)3-1-8(18(16)32)5-9-2-4-15(31)17(19(9)33)21(35)13-7-11(25)23(27)29-13/h1-4,6-7,28-33H,5H2

> <INCHI_KEY>
RXQLQHSDUYRSLI-UHFFFAOYSA-N

> <FORMULA>
C23H14Cl4N2O6

> <MOLECULAR_WEIGHT>
556.17

> <EXACT_MASS>
553.960597

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
51.846700503957805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4,5-dichloro-1H-pyrrole-2-carbonyl)-4-{[3-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2,4-dihydroxyphenyl]methyl}benzene-1,3-diol

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
8.215455120333333

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.629010892051377

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.037013641372691

> <JCHEM_PKA_STRONGEST_BASIC>
-7.288959577238404

> <JCHEM_POLAR_SURFACE_AREA>
146.64000000000001

> <JCHEM_REFRACTIVITY>
133.36380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4,5-dichloro-1H-pyrrole-2-carbonyl)-4-{[3-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2,4-dihydroxyphenyl]methyl}benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 52  0  0  0  0  0  0  0  0999 V2000
   -5.2304    2.0965    0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    1.1717    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042    0.1493   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920   -0.5952   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -1.4122   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8002   -2.5955   -1.2244 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802   -1.1510   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090   -1.9245   -3.6824 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -0.1941   -1.6321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    1.1988    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    2.2785    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    3.4385    1.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185    2.1616    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    1.0224    1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -0.0698    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836   -1.2970    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -1.1620    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -1.7051    2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -1.6151    2.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -0.9533    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -0.8847    2.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.4138    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    0.3288    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119    0.8946    0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    0.4938   -1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042    1.6038   -2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    1.2489   -3.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    2.3258   -4.6969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -0.1038   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -1.0921   -4.8265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4330   -0.5493   -2.1072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.5076    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    0.0020   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    0.0357    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -1.0592   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681   -0.6010    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    0.1871   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    3.7679    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    3.0371    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    0.9900    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -1.5164   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -2.2089    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -2.2300    2.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -2.0303    3.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -0.4936    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    2.5952   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -1.5495   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    0.5093   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -1.8948   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 22 32  2  0
 32 33  1  0
 15 34  2  0
 34 35  1  0
  9  3  1  0
 34 10  1  0
 32 17  1  0
 31 25  1  0
  4 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 26 46  1  0
 31 47  1  0
 33 48  1  0
 35 49  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  O   UNK     0      -5.230   2.096   0.795  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.472   1.172   0.405  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.104   0.149  -0.398  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.192  -0.595  -0.050  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.495  -1.412  -1.107  0.00  0.00           C+0
HETATM    6 Cl   UNK     0      -7.800  -2.595  -1.224  0.00  0.00          Cl+0
HETATM    7  C   UNK     0      -5.580  -1.151  -2.092  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      -5.509  -1.925  -3.682  0.00  0.00          Cl+0
HETATM    9  N   UNK     0      -4.744  -0.194  -1.632  0.00  0.00           N+0
HETATM   10  C   UNK     0      -3.063   1.199   0.778  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.479   2.279   1.381  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.147   3.438   1.642  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.119   2.162   1.740  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.392   1.022   1.503  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.971  -0.070   0.896  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.184  -1.297   0.665  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.218  -1.162   1.125  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.512  -1.705   2.343  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.764  -1.615   2.869  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.785  -0.953   2.154  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.030  -0.885   2.705  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.470  -0.414   0.928  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.481   0.329   0.210  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.412   0.895   0.842  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.549   0.494  -1.239  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.804   1.604  -2.007  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.845   1.249  -3.342  0.00  0.00           C+0
HETATM   28 Cl   UNK     0       5.141   2.326  -4.697  0.00  0.00          Cl+0
HETATM   29  C   UNK     0       4.610  -0.104  -3.377  0.00  0.00           C+0
HETATM   30 Cl   UNK     0       4.552  -1.092  -4.827  0.00  0.00          Cl+0
HETATM   31  N   UNK     0       4.433  -0.549  -2.107  0.00  0.00           N+0
HETATM   32  C   UNK     0       2.191  -0.508   0.400  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.801   0.002  -0.788  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.297   0.036   0.544  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.865  -1.059  -0.059  0.00  0.00           O+0
HETATM   36  H   UNK     0      -6.768  -0.601   0.873  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.944   0.187  -2.219  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.044   3.768   1.501  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.691   3.037   2.218  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.649   0.990   1.803  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.132  -1.516  -0.441  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.610  -2.209   1.117  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.757  -2.230   2.940  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.045  -2.030   3.835  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.828  -0.494   2.332  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.947   2.595  -1.617  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.239  -1.550  -1.881  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.138   0.509  -1.516  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.372  -1.895  -0.243  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    9                                                  
CONECT    4    3    5   36                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    3   37                                                  
CONECT   10    2   11   34                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   38                                                       
CONECT   13   11   14   39                                                  
CONECT   14   13   15   40                                                  
CONECT   15   14   16   34                                                  
CONECT   16   15   17   41   42                                             
CONECT   17   16   18   32                                                  
CONECT   18   17   19   43                                                  
CONECT   19   18   20   44                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20   45                                                       
CONECT   22   20   23   32                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   31                                                  
CONECT   26   25   27   46                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   25   47                                                  
CONECT   32   22   33   17                                                  
CONECT   33   32   48                                                       
CONECT   34   15   35   10                                                  
CONECT   35   34   49                                                       
CONECT   36    4                                                            
CONECT   37    9                                                            
CONECT   38   12                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   21                                                            
CONECT   46   26                                                            
CONECT   47   31                                                            
CONECT   48   33                                                            
CONECT   49   35                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

RDKit          3D

49 52  0  0  0  0  0  0  0  0999 V2000
   -5.2304    2.0965    0.7952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4718    1.1717    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1042    0.1493   -0.3975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1920   -0.5952   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4952   -1.4122   -1.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8002   -2.5955   -1.2244 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802   -1.1510   -2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5090   -1.9245   -3.6824 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -0.1941   -1.6321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630    1.1988    0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    2.2785    1.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    3.4385    1.6421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1185    2.1616    1.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3917    1.0224    1.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   -0.0698    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836   -1.2970    0.6649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184   -1.1620    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -1.7051    2.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7643   -1.6151    2.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -0.9533    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0304   -0.8847    2.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4701   -0.4138    0.9283 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4811    0.3288    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4119    0.8946    0.8418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5492    0.4938   -1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8042    1.6038   -2.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8453    1.2489   -3.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1411    2.3258   -4.6969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6097   -0.1038   -3.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520   -1.0921   -4.8265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4330   -0.5493   -2.1072 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1910   -0.5076    0.3999 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8008    0.0020   -0.7879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2969    0.0357    0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8647   -1.0592   -0.0585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7681   -0.6010    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9438    0.1871   -2.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0444    3.7679    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    3.0371    2.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487    0.9900    1.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324   -1.5164   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -2.2089    1.1165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7573   -2.2300    2.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0453   -2.0303    3.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8283   -0.4936    2.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9475    2.5952   -1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2394   -1.5495   -1.8810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379    0.5093   -1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3718   -1.8948   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  7  8  1  0
  7  9  1  0
  2 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 29 30  1  0
 29 31  1  0
 22 32  2  0
 32 33  1  0
 15 34  2  0
 34 35  1  0
  9  3  1  0
 34 10  1  0
 32 17  1  0
 31 25  1  0
  4 36  1  0
  9 37  1  0
 12 38  1  0
 13 39  1  0
 14 40  1  0
 16 41  1  0
 16 42  1  0
 18 43  1  0
 19 44  1  0
 21 45  1  0
 26 46  1  0
 31 47  1  0
 33 48  1  0
 35 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₁₄Cl₄N₂O₆

Average Mass

556.1700 Da

Monoisotopic Mass

553.96060 Da

IUPAC Name

2-(4,5-dichloro-1H-pyrrole-2-carbonyl)-4-{[3-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2,4-dihydroxyphenyl]methyl}benzene-1,3-diol

Traditional Name

2-(4,5-dichloro-1H-pyrrole-2-carbonyl)-4-{[3-(4,5-dichloro-1H-pyrrole-2-carbonyl)-2,4-dihydroxyphenyl]methyl}benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

OC1=C(C(=O)C2=CC(Cl)=C(Cl)N2)C(O)=C(CC2=C(O)C(C(=O)C3=CC(Cl)=C(Cl)N3)=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C23H14Cl4N2O6/c24-10-6-12(28-22(10)26)20(34)16-14(30)3-1-8(18(16)32)5-9-2-4-15(31)17(19(9)33)21(35)13-7-11(25)23(27)29-13/h1-4,6-7,28-33H,5H2

InChI Key

RXQLQHSDUYRSLI-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
Pseudomonas	NPAtlas	30793902

Chemical Taxonomy

Classification

Not classified

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	5.67	ALOGPS
logP	8.22	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	5.04	ChemAxon
pKa (Strongest Basic)	-7.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	146.64 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	133.36 m³·mol⁻¹	ChemAxon
Polarizability	51.85 Å³	ChemAxon
Number of Rings	4	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

NPA025084

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

73930332

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145720856

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Mindapyrrole A (NP0019289)

MOL for NP0019289 (Mindapyrrole A)

3D MOL for NP0019289 (Mindapyrrole A)

3D SDF for NP0019289 (Mindapyrrole A)

3D-SDF for NP0019289 (Mindapyrrole A)

PDB for NP0019289 (Mindapyrrole A)

3D PDB for NP0019289 (Mindapyrrole A)

SMILES for NP0019289 (Mindapyrrole A)

INCHI for NP0019289 (Mindapyrrole A)

Structure for NP0019289 (Mindapyrrole A)

3D Structure for NP0019289 (Mindapyrrole A)