NP-MRD: Showing NP-Card for n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(n-hydroxyimino)propanamide (NP0197960)

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Record Information

Version

2.0

Created at

2022-09-04 16:19:26 UTC

Updated at

2022-09-04 16:19:27 UTC

NP-MRD ID

NP0197960

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(n-hydroxyimino)propanamide

Description

N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(N-hydroxyimino)propanamide 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. n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(n-hydroxyimino)propanamide is found in Ianthella basta. N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(N-hydroxyimino)propanamide is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511112D          

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M  END

     RDKit          3D

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M  END


  Mrv1533004251511112D          

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    4.2868   -6.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -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
    2.8579  -14.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -14.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -14.0250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  4  0  0  0
  2  3  2  0  0  0  0
  3  4  1  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  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  5 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 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  4  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 32  1  0  0  0  0
 15 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
  3 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 43 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0197960

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ON=C(CC1=CC(Br)=C(O)C(=C1)C1=CC(CC(=NO)C(=O)NCCC2=CC=C(O)C(Br)=C2)=CC(Br)=C1O)C(=O)NCCC1=CC=C(O)C(Br)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H30Br4N4O8/c35-23-11-17(1-3-29(23)43)5-7-39-33(47)27(41-49)15-19-9-21(31(45)25(37)13-19)22-10-20(14-26(38)32(22)46)16-28(42-50)34(48)40-8-6-18-2-4-30(44)24(36)12-18/h1-4,9-14,43-46,49-50H,5-8,15-16H2,(H,39,47)(H,40,48)

> <INCHI_KEY>
XEGSWNKCRGYRFG-UHFFFAOYSA-N

> <FORMULA>
C34H30Br4N4O8

> <MOLECULAR_WEIGHT>
942.25

> <EXACT_MASS>
937.879716

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
78.3422086103255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3-bromo-5-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenyl]-4-hydroxyphenyl}-2-(N-hydroxyimino)propanamide

> <ALOGPS_LOGP>
5.69

> <JCHEM_LOGP>
8.213851427333331

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.497761559461358

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.935546738826197

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6780793341467986

> <JCHEM_POLAR_SURFACE_AREA>
204.29999999999998

> <JCHEM_REFRACTIVITY>
202.7326

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3-bromo-5-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenyl]-4-hydroxyphenyl}-2-(N-hydroxyimino)propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    8 Br   UNK     0       8.002 -12.320   0.000  0.00  0.00          Br+0
HETATM    9  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335 -13.860   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       4.001 -16.170   0.000  0.00  0.00           N+0
HETATM   19  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334 -19.250   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       4.001 -19.250   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335 -26.180   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.335 -27.720   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   31 Br   UNK     0       2.667 -26.180   0.000  0.00  0.00          Br+0
HETATM   32  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   35 Br   UNK     0      -1.334 -11.550   0.000  0.00  0.00          Br+0
HETATM   36  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   40  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   49 Br   UNK     0       4.001   2.310   0.000  0.00  0.00          Br+0
HETATM   50  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   38                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11    5                                                       
CONECT   13   11   14   36                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   33                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   25                                                       
CONECT   33   15   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   13   37                                                  
CONECT   37   36                                                            
CONECT   38    3   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   43                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  106    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₀Br₄N₄O₈

Average Mass

942.2500 Da

Monoisotopic Mass

937.87972 Da

IUPAC Name

N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3-bromo-5-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenyl]-4-hydroxyphenyl}-2-(N-hydroxyimino)propanamide

Traditional Name

N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-{3-bromo-5-[3-bromo-5-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2-hydroxyphenyl]-4-hydroxyphenyl}-2-(N-hydroxyimino)propanamide

CAS Registry Number

Not Available

SMILES

ON=C(CC1=CC(Br)=C(O)C(=C1)C1=CC(CC(=NO)C(=O)NCCC2=CC=C(O)C(Br)=C2)=CC(Br)=C1O)C(=O)NCCC1=CC=C(O)C(Br)=C1

InChI Identifier

InChI=1S/C34H30Br4N4O8/c35-23-11-17(1-3-29(23)43)5-7-39-33(47)27(41-49)15-19-9-21(31(45)25(37)13-19)22-10-20(14-26(38)32(22)46)16-28(42-50)34(48)40-8-6-18-2-4-30(44)24(36)12-18/h1-4,9-14,43-46,49-50H,5-8,15-16H2,(H,39,47)(H,40,48)

InChI Key

XEGSWNKCRGYRFG-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, 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
2-halophenol
2-bromophenol
1-hydroxy-2-unsubstituted benzenoid
Bromobenzene
Phenol
Halobenzene
Aryl bromide
Aryl halide
Fatty acyl
Fatty amide
Ketoxime
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxime
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organobromide
Organohalogen compound
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	5.69	ALOGPS
logP	8.21	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	5.94	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	204.3 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	202.73 m³·mol⁻¹	ChemAxon
Polarizability	78.34 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

73190845

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(n-hydroxyimino)propanamide (NP0197960)

MOL for NP0197960 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(n-hydroxyimino)propanamide)

3D MOL for NP0197960 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(n-hydroxyimino)propanamide)

3D SDF for NP0197960 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(n-hydroxyimino)propanamide)

3D-SDF for NP0197960 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(n-hydroxyimino)propanamide)

PDB for NP0197960 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(n-hydroxyimino)propanamide)

3D PDB for NP0197960 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(n-hydroxyimino)propanamide)

SMILES for NP0197960 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(n-hydroxyimino)propanamide)

INCHI for NP0197960 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(n-hydroxyimino)propanamide)

Structure for NP0197960 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(n-hydroxyimino)propanamide)

3D Structure for NP0197960 (n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-[3',5-dibromo-5'-(2-{[2-(3-bromo-4-hydroxyphenyl)ethyl]carbamoyl}-2-(hydroxyimino)ethyl)-2',6-dihydroxy-[1,1'-biphenyl]-3-yl]-2-(n-hydroxyimino)propanamide)