NP-MRD: Showing NP-Card for (2e)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid (NP0181851)

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Record Information

Version

1.0

Created at

2022-09-03 20:26:47 UTC

Updated at

2022-09-03 20:26:48 UTC

NP-MRD ID

NP0181851

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid

Description

Purealidin M belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Based on a literature review very few articles have been published on purealidin M.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032222262D          

 26 27  0  0  0  0            999 V2000
    0.8212    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676    1.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775    0.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476    1.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.1259    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 43 44  0  0  0  0  0  0  0  0999 V2000
    3.2341   -1.0444    3.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0485   -0.5810    2.6093 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3268   -0.5227    1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982    0.0902    0.8309 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3674   -0.0501   -0.4949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097   -0.7897   -0.7673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8056   -1.1651   -2.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -0.1154   -2.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    0.0971   -2.0591 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    0.9079   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    1.7221   -0.5910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1822    0.9826   -0.4677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    0.1389   -1.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    0.2239   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2195    1.0016   -0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196    1.0865   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7746    2.1843   -0.8769 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -4.6322    0.4163    1.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8374    0.5180    1.7494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9351   -0.3457    1.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5903   -0.3419    1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8261   -1.2920    3.1922 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -0.4459    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -1.2361    1.4540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0132    1.7885    0.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2162    1.9429    1.1157 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967   -1.0626    0.3870 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1557    0.6058    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0840    0.3281   -1.1949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7164   -1.3069   -2.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2431   -2.1232   -2.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996   -0.4667   -3.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720    0.8464   -2.9106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5808    1.7627    0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284   -0.9305   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0732    0.4118   -2.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0426    1.5292   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6401   -1.3536    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5410    0.0949    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5634   -0.3327    2.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5070   -1.3069    0.9701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2891    2.0121    2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7219   -1.5915    0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 18  1  0
 18 16  2  0
 16 17  1  0
 16 15  1  0
 15 14  2  0
 14 13  1  0
 13 12  1  0
 12 25  2  0
 25 26  1  0
 12 10  1  0
 10 11  1  0
 10  9  2  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  5  2  0
  5  4  1  0
  4  3  1  0
  3  2  2  0
  3 27  1  0
 14 23  1  0
 23 24  1  0
 23 21  2  0
 21 22  1  0
 21 18  1  0
 27  6  1  0
 20 38  1  0
 20 39  1  0
 20 40  1  0
 15 37  1  0
 13 35  1  0
 13 36  1  0
 26 42  1  0
 11 34  1  0
  8 32  1  0
  8 33  1  0
  7 30  1  0
  7 31  1  0
  5 29  1  0
  4 28  1  0
  2  1  1  0
 27 43  1  0
 24 41  1  0
M  END


  Mrv1652309032222262D          

 26 27  0  0  0  0            999 V2000
    0.8212    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    3.6509    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.1259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    4.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    4.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1801    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5127    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676    1.1438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926    1.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0775    0.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476    1.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078    6.9509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067    5.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8212    6.1259    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  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
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 17 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0181851

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Br)C=C(C\C(=N/O)C(O)=NCCC2=CNC(=N)N2)C(O)=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C15H17Br2N5O4/c1-26-13-9(16)4-7(12(23)11(13)17)5-10(22-25)14(24)19-3-2-8-6-20-15(18)21-8/h4,6,23,25H,2-3,5H2,1H3,(H,19,24)(H3,18,20,21)/b22-10+

> <INCHI_KEY>
HVKXCUKPQDFZCX-LSHDLFTRSA-N

> <FORMULA>
C15H17Br2N5O4

> <MOLECULAR_WEIGHT>
491.14

> <EXACT_MASS>
488.96473

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
40.316266888105616

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(N-hydroxyimino)-N-[2-(2-imino-2,3-dihydro-1H-imidazol-4-yl)ethyl]propanimidic acid

> <JCHEM_LOGP>
0.8031832859159957

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
7.261760815268159

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4582222666130091

> <JCHEM_PKA_STRONGEST_BASIC>
7.883253397631535

> <JCHEM_POLAR_SURFACE_AREA>
142.54999999999998

> <JCHEM_REFRACTIVITY>
114.2471

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(N-hydroxyimino)-N-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0       1.533   6.815   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.533   8.355   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.199   9.125   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.134   8.355   0.000  0.00  0.00           C+0
HETATM    5 Br   UNK     0      -1.134   6.815   0.000  0.00  0.00          Br+0
HETATM    6  C   UNK     0      -2.468   9.125   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.468  10.665   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.802  11.435   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.136  10.665   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -6.469  11.435   0.000  0.00  0.00           N+0
HETATM   11  O   UNK     0      -6.469  12.975   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.136   9.125   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.802   8.355   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0      -6.469   8.355   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -6.469   6.815   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.803   6.045   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -7.803   4.505   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.557   3.600   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      -7.033   2.135   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -8.573   2.135   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -9.478   0.889   0.000  0.00  0.00           N+0
HETATM   22  N   UNK     0      -9.049   3.600   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -1.134  11.435   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.134  12.975   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.199  10.665   0.000  0.00  0.00           C+0
HETATM   26 Br   UNK     0       1.533  11.435   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   17                                                       
CONECT   23    7   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23    3   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₁₇Br₂N₅O₄

Average Mass

491.1400 Da

Monoisotopic Mass

488.96473 Da

IUPAC Name

(2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(N-hydroxyimino)-N-[2-(2-imino-2,3-dihydro-1H-imidazol-4-yl)ethyl]propanimidic acid

Traditional Name

(2E)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(N-hydroxyimino)-N-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid

CAS Registry Number

Not Available

SMILES

COC1=C(Br)C=C(C\C(=N/O)C(O)=NCCC2=CNC(=N)N2)C(O)=C1Br

InChI Identifier

InChI=1S/C15H17Br2N5O4/c1-26-13-9(16)4-7(12(23)11(13)17)5-10(22-25)14(24)19-3-2-8-6-20-15(18)21-8/h4,6,23,25H,2-3,5H2,1H3,(H,19,24)(H3,18,20,21)/b22-10+

InChI Key

HVKXCUKPQDFZCX-LSHDLFTRSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Methoxyphenol
Anisole
Phenoxy compound
4-halophenol
2-halophenol
2-bromophenol
4-bromophenol
Methoxybenzene
Phenol ether
Alkyl aryl ether
Bromobenzene
Halobenzene
Aminoimidazole
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Ketoxime
Azole
Heteroaromatic compound
Imidazole
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Oxime
Organoheterocyclic compound
Ether
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Carbonyl group
Amine
Organic nitrogen compound
Organohalogen compound
Primary amine
Organonitrogen compound
Organooxygen compound
Organobromide
Organic oxygen compound
Organic oxide
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	0.8	ChemAxon
pKa (Strongest Acidic)	1.46	ChemAxon
pKa (Strongest Basic)	7.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	142.55 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	114.25 m³·mol⁻¹	ChemAxon
Polarizability	40.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

8543783

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10368335

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid (NP0181851)

MOL for NP0181851 ((2e)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

3D MOL for NP0181851 ((2e)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

3D SDF for NP0181851 ((2e)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

3D-SDF for NP0181851 ((2e)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

PDB for NP0181851 ((2e)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

3D PDB for NP0181851 ((2e)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

SMILES for NP0181851 ((2e)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

INCHI for NP0181851 ((2e)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

Structure for NP0181851 ((2e)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)

3D Structure for NP0181851 ((2e)-3-(3,5-dibromo-2-hydroxy-4-methoxyphenyl)-2-(n-hydroxyimino)-n-[2-(2-imino-1,3-dihydroimidazol-4-yl)ethyl]propanimidic acid)