NP-MRD: Showing NP-Card for (2e)-n-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(n-hydroxyimino)propanimidic acid (NP0147152)

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Record Information

Version

2.0

Created at

2022-09-02 02:41:52 UTC

Updated at

2022-09-02 02:41:53 UTC

NP-MRD ID

NP0147152

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(n-hydroxyimino)propanimidic acid

Description

CHEMBL1207894 belongs to the class of organic compounds known as polybrominated biphenyls. These are organic aromatic compounds containing a biphenyl moiety, which is substituted at two or more ring positions by a bromine atom. (2e)-n-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(n-hydroxyimino)propanimidic acid is found in Ianthella basta. Based on a literature review very few articles have been published on CHEMBL1207894.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022204412D          

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M  END

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M  END


  Mrv1652309022204412D          

 54 57  0  0  0  0            999 V2000
   -5.7158  -10.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -11.1375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4138  -11.8520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5888  -10.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868  -14.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -16.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -16.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -17.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -18.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -20.2125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302  -21.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -21.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -22.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -22.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -22.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -21.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -23.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -23.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -23.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -24.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -25.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -25.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -27.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -27.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -28.4625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -27.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -27.6375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -26.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -21.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -20.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026  -19.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -19.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -18.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -18.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -17.7375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -18.5625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -12.3750    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  4  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 33 34  1  4  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 36 43  1  0  0  0  0
 26 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 24 47  1  0  0  0  0
 47 48  1  0  0  0  0
 23 49  2  0  0  0  0
 17 49  1  0  0  0  0
 15 50  2  0  0  0  0
 50 51  1  0  0  0  0
  9 52  1  0  0  0  0
 52 53  2  0  0  0  0
  6 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0147152

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O\N=C(/CC1=CC(Br)=C(O)C(=C1)C1=CC(C\C(=N/O)C(O)=NCCC2=CC=C(OS(O)(=O)=O)C(Br)=C2)=CC(Br)=C1O)C(O)=NCCC1=CC=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H30Br4N4O11S/c35-23-11-17(1-3-29(23)43)5-7-39-33(46)27(41-48)15-19-9-21(31(44)25(37)13-19)22-10-20(14-26(38)32(22)45)16-28(42-49)34(47)40-8-6-18-2-4-30(24(36)12-18)53-54(50,51)52/h1-4,9-14,43-45,48-49H,5-8,15-16H2,(H,39,46)(H,40,47)(H,50,51,52)/b41-27+,42-28+

> <INCHI_KEY>
WYKARQCWGVWMCE-CTQPMARESA-N

> <FORMULA>
C34H30Br4N4O11S

> <MOLECULAR_WEIGHT>
1022.31

> <EXACT_MASS>
1017.836531

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
85.00120457067943

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2E)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(N-hydroxyimino)propanimidic acid

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
9.377746335

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.5714631327584083

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.4855873656186054

> <JCHEM_PKA_STRONGEST_BASIC>
-6.678091637998048

> <JCHEM_POLAR_SURFACE_AREA>
254.65

> <JCHEM_REFRACTIVITY>
213.76779999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.65e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2E)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(N-hydroxyimino)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0     -10.669 -20.020   0.000  0.00  0.00           O+0
HETATM    2  S   UNK     0      -9.336 -20.790   0.000  0.00  0.00           S+0
HETATM    3  O   UNK     0     -10.106 -22.124   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -8.566 -19.456   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -8.002 -21.560   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002 -26.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.002 -27.720   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.336 -28.490   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -9.336 -30.030   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0     -10.669 -30.800   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -12.003 -30.030   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -10.669 -32.340   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -12.003 -33.110   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.003 -34.650   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -10.669 -35.420   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -10.669 -36.960   0.000  0.00  0.00           C+0
HETATM   20 Br   UNK     0      -9.336 -37.730   0.000  0.00  0.00          Br+0
HETATM   21  C   UNK     0     -12.003 -37.730   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0     -12.003 -39.270   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0     -13.337 -36.960   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.670 -37.730   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.670 -39.270   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -16.004 -40.040   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -16.004 -41.580   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -17.338 -42.350   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0     -18.672 -41.580   0.000  0.00  0.00           N+0
HETATM   30  O   UNK     0     -18.672 -40.040   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0     -17.338 -43.890   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -16.004 -44.660   0.000  0.00  0.00           O+0
HETATM   33  N   UNK     0     -18.672 -44.660   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0     -18.672 -46.200   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -17.338 -46.970   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -17.338 -48.510   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -16.004 -49.280   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -16.004 -50.820   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -17.338 -51.590   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -17.338 -53.130   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -18.672 -50.820   0.000  0.00  0.00           C+0
HETATM   42 Br   UNK     0     -20.005 -51.590   0.000  0.00  0.00          Br+0
HETATM   43  C   UNK     0     -18.672 -49.280   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.338 -39.270   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -17.338 -37.730   0.000  0.00  0.00           C+0
HETATM   46 Br   UNK     0     -18.672 -36.960   0.000  0.00  0.00          Br+0
HETATM   47  C   UNK     0     -16.004 -36.960   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -16.004 -35.420   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0     -13.337 -35.420   0.000  0.00  0.00           C+0
HETATM   50  N   UNK     0      -9.336 -33.110   0.000  0.00  0.00           N+0
HETATM   51  O   UNK     0      -9.336 -34.650   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   54 Br   UNK     0     -10.669 -23.100   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2    6                                                       
CONECT    6    5    7   53                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   52                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   50                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   49                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   49                                                  
CONECT   24   23   25   47                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   44                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   36                                                       
CONECT   44   26   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   24   48                                                  
CONECT   48   47                                                            
CONECT   49   23   17                                                       
CONECT   50   15   51                                                       
CONECT   51   50                                                            
CONECT   52    9   53                                                       
CONECT   53   52    6   54                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₀Br₄N₄O₁₁S

Average Mass

1022.3100 Da

Monoisotopic Mass

1017.83653 Da

IUPAC Name

(2E)-N-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2E)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(N-hydroxyimino)propanimidic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

O\N=C(/CC1=CC(Br)=C(O)C(=C1)C1=CC(C\C(=N/O)C(O)=NCCC2=CC=C(OS(O)(=O)=O)C(Br)=C2)=CC(Br)=C1O)C(O)=NCCC1=CC=C(O)C(Br)=C1

InChI Identifier

InChI=1S/C34H30Br4N4O11S/c35-23-11-17(1-3-29(23)43)5-7-39-33(46)27(41-48)15-19-9-21(31(44)25(37)13-19)22-10-20(14-26(38)32(22)45)16-28(42-49)34(47)40-8-6-18-2-4-30(24(36)12-18)53-54(50,51)52/h1-4,9-14,43-45,48-49H,5-8,15-16H2,(H,39,46)(H,40,47)(H,50,51,52)/b41-27+,42-28+

InChI Key

WYKARQCWGVWMCE-CTQPMARESA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Ianthella basta	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as polybrominated biphenyls. These are organic aromatic compounds containing a biphenyl moiety, which is substituted at two or more ring positions by a bromine atom.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Polybrominated biphenyls

Alternative Parents

Substituents

Polybrominated biphenyl
Phenylsulfate
Arylsulfate
Phenoxy compound
2-halophenol
2-bromophenol
Bromobenzene
1-hydroxy-2-unsubstituted benzenoid
Halobenzene
Phenol
Aryl bromide
Aryl halide
Fatty amide
Fatty acyl
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Organic sulfuric acid or derivatives
Ketoxime
Secondary carboxylic acid amide
Carboxamide group
Oxime
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	4.4	ALOGPS
logP	9.38	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	-2.5	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	254.65 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	213.77 m³·mol⁻¹	ChemAxon
Polarizability	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9018975

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10843681

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-n-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(n-hydroxyimino)propanimidic acid (NP0147152)

MOL for NP0147152 ((2e)-n-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(n-hydroxyimino)propanimidic acid)

3D MOL for NP0147152 ((2e)-n-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(n-hydroxyimino)propanimidic acid)

3D SDF for NP0147152 ((2e)-n-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(n-hydroxyimino)propanimidic acid)

3D-SDF for NP0147152 ((2e)-n-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(n-hydroxyimino)propanimidic acid)

PDB for NP0147152 ((2e)-n-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(n-hydroxyimino)propanimidic acid)

3D PDB for NP0147152 ((2e)-n-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(n-hydroxyimino)propanimidic acid)

SMILES for NP0147152 ((2e)-n-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(n-hydroxyimino)propanimidic acid)

INCHI for NP0147152 ((2e)-n-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(n-hydroxyimino)propanimidic acid)

Structure for NP0147152 ((2e)-n-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(n-hydroxyimino)propanimidic acid)

3D Structure for NP0147152 ((2e)-n-{2-[3-bromo-4-(sulfooxy)phenyl]ethyl}-3-{3',5-dibromo-5'-[(2e)-2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}-2-(hydroxyimino)ethyl]-2',6-dihydroxy-[1,1'-biphenyl]-3-yl}-2-(n-hydroxyimino)propanimidic acid)