NP-MRD: Showing NP-Card for Marinopyrrole E (NP0009148)

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Record Information

Version

2.0

Created at

2020-12-09 06:35:16 UTC

Updated at

2021-07-15 17:02:26 UTC

NP-MRD ID

NP0009148

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Marinopyrrole E

Provided By

NPAtlas

Description

4-Bromo-2-[4,4',5,5'-tetrachloro-2'-(2-hydroxybenzoyl)-1'H-[1,3'-bipyrrole]-2-carbonyl]phenol belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group. Marinopyrrole E is found in Streptomyces sp. CNQ-418. Based on a literature review very few articles have been published on 4-bromo-2-[4,4',5,5'-tetrachloro-2'-(2-hydroxybenzoyl)-1'H-[1,3'-bipyrrole]-2-carbonyl]phenol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106323D          

 44 47  0  0  0  0            999 V2000
    1.8925   -0.7798    1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -0.1457    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    1.3004    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    2.1244   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    3.4953   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    4.0925    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    3.2923    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    1.9566    1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    1.1474    2.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -0.8078   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -0.3628   -1.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -1.2045   -2.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -1.0587   -4.5790 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -2.2412   -2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -3.5701   -3.3464 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -1.9702   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -2.8151   -0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -2.3988    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.0807    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.7278    2.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -0.1928   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -0.4917   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130    0.4153   -2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.0613   -4.1529 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    1.6741   -1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    2.0131   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.0947    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    1.4520    1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -3.5627    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -4.6247    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -6.2767    1.4746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -4.1327   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -5.0338   -0.9756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    1.6967   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    4.0774   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    5.1599    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    3.7671    3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    1.5514    3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    0.4937   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -1.4754   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973    2.4227   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    3.0039   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    2.3298    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -3.5458    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 18 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
  8  3  1  0  0  0  0
 16 10  2  0  0  0  0
 32 17  1  0  0  0  0
 27 21  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  9 38  1  0  0  0  0
 11 39  1  0  0  0  0
 22 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.8925   -0.7798    1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -0.1457    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    1.3004    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    2.1244   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    3.4953   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    4.0925    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    3.2923    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    1.9566    1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    1.1474    2.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -0.8078   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -0.3628   -1.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -1.2045   -2.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -1.0587   -4.5790 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -2.2412   -2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -3.5701   -3.3464 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -1.9702   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -2.8151   -0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -2.3988    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.0807    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.7278    2.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -0.1928   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -0.4917   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130    0.4153   -2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.0613   -4.1529 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    1.6741   -1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    2.0131   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.0947    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    1.4520    1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -3.5627    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -4.6247    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -6.2767    1.4746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -4.1327   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -5.0338   -0.9756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    1.6967   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    4.0774   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    5.1599    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    3.7671    3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    1.5514    3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    0.4937   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -1.4754   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973    2.4227   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    3.0039   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    2.3298    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -3.5458    2.1652 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 18 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
  8  3  1  0
 16 10  2  0
 32 17  1  0
 27 21  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 22 40  1  0
 25 41  1  0
 26 42  1  0
 28 43  1  0
 29 44  1  0
M  END


  Mrv1652306242106323D          

 44 47  0  0  0  0            999 V2000
    1.8925   -0.7798    1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -0.1457    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    1.3004    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    2.1244   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    3.4953   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    4.0925    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    3.2923    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    1.9566    1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    1.1474    2.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -0.8078   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -0.3628   -1.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -1.2045   -2.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -1.0587   -4.5790 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -2.2412   -2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -3.5701   -3.3464 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -1.9702   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -2.8151   -0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -2.3988    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.0807    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.7278    2.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -0.1928   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -0.4917   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130    0.4153   -2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.0613   -4.1529 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    1.6741   -1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    2.0131   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.0947    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    1.4520    1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -3.5627    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -4.6247    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -6.2767    1.4746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -4.1327   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -5.0338   -0.9756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    1.6967   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    4.0774   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    5.1599    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    3.7671    3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    1.5514    3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    0.4937   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -1.4754   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973    2.4227   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    3.0039   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    2.3298    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -3.5458    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 18 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
  8  3  1  0  0  0  0
 16 10  2  0  0  0  0
 32 17  1  0  0  0  0
 27 21  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
  9 38  1  0  0  0  0
 11 39  1  0  0  0  0
 22 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009148

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C([H])C([H])=C1C(=O)C1=C(N2C(Cl)=C(Cl)C([H])=C2C(=O)C2=C([H])C(Br)=C([H])C([H])=C2O[H])C(Cl)=C(Cl)N1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H11BrCl4N2O4/c23-9-5-6-15(31)11(7-9)19(32)13-8-12(24)22(27)29(13)18-16(25)21(26)28-17(18)20(33)10-3-1-2-4-14(10)30/h1-8,28,30-31H

> <INCHI_KEY>
NJXYUTVLKGDLHC-UHFFFAOYSA-N

> <FORMULA>
C22H11BrCl4N2O4

> <MOLECULAR_WEIGHT>
589.04

> <EXACT_MASS>
585.865631

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
49.6713565162795

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-bromo-2-[4,4',5,5'-tetrachloro-2'-(2-hydroxybenzoyl)-1'H-[1,3'-bipyrrole]-2-carbonyl]phenol

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
8.081178876333333

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.217161248636934

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.509214901470058

> <JCHEM_PKA_STRONGEST_BASIC>
-7.21935267653894

> <JCHEM_POLAR_SURFACE_AREA>
95.32000000000001

> <JCHEM_REFRACTIVITY>
142.28119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.60e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-bromo-2-[4,4',5,5'-tetrachloro-2'-(2-hydroxybenzoyl)-1'H-[1,3'-bipyrrole]-2-carbonyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.8925   -0.7798    1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -0.1457    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    1.3004    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    2.1244   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    3.4953   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    4.0925    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    3.2923    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    1.9566    1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    1.1474    2.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -0.8078   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -0.3628   -1.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -1.2045   -2.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -1.0587   -4.5790 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -2.2412   -2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -3.5701   -3.3464 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -1.9702   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -2.8151   -0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -2.3988    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.0807    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.7278    2.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -0.1928   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -0.4917   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130    0.4153   -2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.0613   -4.1529 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    1.6741   -1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    2.0131   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.0947    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    1.4520    1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -3.5627    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -4.6247    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -6.2767    1.4746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -4.1327   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -5.0338   -0.9756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    1.6967   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    4.0774   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    5.1599    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    3.7671    3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    1.5514    3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    0.4937   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -1.4754   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973    2.4227   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    3.0039   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    2.3298    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -3.5458    2.1652 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 18 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
  8  3  1  0
 16 10  2  0
 32 17  1  0
 27 21  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 22 40  1  0
 25 41  1  0
 26 42  1  0
 28 43  1  0
 29 44  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       1.893  -0.780   1.658  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.683  -0.146   0.590  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.559   1.300   0.702  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.143   2.124  -0.324  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.031   3.495  -0.142  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.327   4.093   1.063  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.743   3.292   2.104  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.846   1.957   1.905  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.271   1.147   2.971  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.570  -0.808  -0.703  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.112  -0.363  -1.877  0.00  0.00           N+0
HETATM   12  C   UNK     0       1.810  -1.204  -2.884  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       2.287  -1.059  -4.579  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       1.050  -2.241  -2.389  0.00  0.00           C+0
HETATM   15 Cl   UNK     0       0.427  -3.570  -3.346  0.00  0.00          Cl+0
HETATM   16  C   UNK     0       0.919  -1.970  -1.044  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.202  -2.815  -0.142  0.00  0.00           N+0
HETATM   18  C   UNK     0      -0.753  -2.399   0.698  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -1.081   0.911  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.381  -0.728   2.118  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.835  -0.193  -0.087  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.994  -0.492  -1.418  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.513   0.415  -2.334  0.00  0.00           C+0
HETATM   24 Br   UNK     0      -2.703  -0.061  -4.153  0.00  0.00          Br+0
HETATM   25  C   UNK     0      -2.895   1.674  -1.930  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.748   2.013  -0.582  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.235   1.095   0.284  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.101   1.452   1.600  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.147  -3.563   1.393  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.414  -4.625   0.940  0.00  0.00           C+0
HETATM   31 Cl   UNK     0      -0.520  -6.277   1.475  0.00  0.00          Cl+0
HETATM   32  C   UNK     0       0.423  -4.133  -0.020  0.00  0.00           C+0
HETATM   33 Cl   UNK     0       1.625  -5.034  -0.976  0.00  0.00          Cl+0
HETATM   34  H   UNK     0       0.885   1.697  -1.285  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.692   4.077  -1.014  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.235   5.160   1.189  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.979   3.767   3.065  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.497   1.551   3.875  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.694   0.494  -2.009  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.724  -1.475  -1.779  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.297   2.423  -2.569  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.039   3.004  -0.233  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.341   2.330   2.018  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.927  -3.546   2.165  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6   35                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   38                                                       
CONECT   10    2   11   16                                                  
CONECT   11   10   12   39                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   10                                                  
CONECT   17   16   18   32                                                  
CONECT   18   17   19   29                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23   40                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   41                                                  
CONECT   26   25   27   42                                                  
CONECT   27   26   28   21                                                  
CONECT   28   27   43                                                       
CONECT   29   18   30   44                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   17                                                  
CONECT   33   32                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    9                                                            
CONECT   39   11                                                            
CONECT   40   22                                                            
CONECT   41   25                                                            
CONECT   42   26                                                            
CONECT   43   28                                                            
CONECT   44   29                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   94    0
END

RDKit          3D

44 47  0  0  0  0  0  0  0  0999 V2000
    1.8925   -0.7798    1.6580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6832   -0.1457    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5586    1.3004    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1433    2.1244   -0.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    3.4953   -0.1416 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    4.0925    1.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7429    3.2923    2.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    1.9566    1.9051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2705    1.1474    2.9712 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -0.8078   -0.7033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1124   -0.3628   -1.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8099   -1.2045   -2.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -1.0587   -4.5790 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0505   -2.2412   -2.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4268   -3.5701   -3.3464 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -1.9702   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -2.8151   -0.1423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7525   -2.3988    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3343   -1.0807    0.9112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815   -0.7278    2.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8349   -0.1928   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -0.4917   -1.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5130    0.4153   -2.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031   -0.0613   -4.1529 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.8953    1.6741   -1.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7482    2.0131   -0.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    1.0947    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1008    1.4520    1.6001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1474   -3.5627    1.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4139   -4.6247    0.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5198   -6.2767    1.4746 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4226   -4.1327   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252   -5.0338   -0.9756 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8853    1.6967   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6924    4.0774   -1.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2350    5.1599    1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    3.7671    3.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    1.5514    3.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6941    0.4937   -2.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7241   -1.4754   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2973    2.4227   -2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    3.0039   -0.2331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3406    2.3298    2.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9268   -3.5458    2.1652 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 18 29  2  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
  8  3  1  0
 16 10  2  0
 32 17  1  0
 27 21  1  0
  4 34  1  0
  5 35  1  0
  6 36  1  0
  7 37  1  0
  9 38  1  0
 11 39  1  0
 22 40  1  0
 25 41  1  0
 26 42  1  0
 28 43  1  0
 29 44  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₁₁BrCl₄N₂O₄

Average Mass

589.0400 Da

Monoisotopic Mass

585.86563 Da

IUPAC Name

4-bromo-2-[4,4',5,5'-tetrachloro-2'-(2-hydroxybenzoyl)-1'H-[1,3'-bipyrrole]-2-carbonyl]phenol

Traditional Name

4-bromo-2-[4,4',5,5'-tetrachloro-2'-(2-hydroxybenzoyl)-1'H-[1,3'-bipyrrole]-2-carbonyl]phenol

CAS Registry Number

Not Available

SMILES

OC1=CC=CC=C1C(=O)C1=C(N2C(Cl)=C(Cl)C=C2C(=O)C2=C(O)C=CC(Br)=C2)C(Cl)=C(Cl)N1

InChI Identifier

InChI=1S/C22H11BrCl4N2O4/c23-9-5-6-15(31)11(7-9)19(32)13-8-12(24)22(27)29(13)18-16(25)21(26)28-17(18)20(33)10-3-1-2-4-14(10)30/h1-8,28,30-31H

InChI Key

NJXYUTVLKGDLHC-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. CNQ-418	NPAtlas	20405892

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Aryl-phenylketones

Alternative Parents

Substituents

Aryl-phenylketone
Benzoyl
4-halophenol
4-bromophenol
Bromobenzene
Halobenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Aryl chloride
Vinylogous amide
Vinylogous acid
Pyrrole
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Organic oxide
Organohalogen compound
Organic nitrogen compound
Organobromide
Organochloride
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

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	6.42	ALOGPS
logP	8.08	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	6.51	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	142.28 m³·mol⁻¹	ChemAxon
Polarizability	49.67 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	No	ChemAxon

External Links

NPAtlas ID

NPA002768

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26324643

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46221633

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Marinopyrrole E (NP0009148)

MOL for NP0009148 (Marinopyrrole E)

3D MOL for NP0009148 (Marinopyrrole E)

3D SDF for NP0009148 (Marinopyrrole E)

3D-SDF for NP0009148 (Marinopyrrole E)

PDB for NP0009148 (Marinopyrrole E)

3D PDB for NP0009148 (Marinopyrrole E)

SMILES for NP0009148 (Marinopyrrole E)

INCHI for NP0009148 (Marinopyrrole E)

Structure for NP0009148 (Marinopyrrole E)

3D Structure for NP0009148 (Marinopyrrole E)