NP-MRD: Showing NP-Card for (2z)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid (NP0269752)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-08 15:20:56 UTC

Updated at

2022-09-08 15:20:57 UTC

NP-MRD ID

NP0269752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid

Description

1'-Methoxyhemibastadin 1 belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. (2z)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid is found in Ianthella basta. Based on a literature review very few articles have been published on 1'-methoxyhemibastadin 1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082217202D          

 26 27  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    2.1434   -6.1875    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
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   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   -9.0750    0.0000 N   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
    2.1434  -10.3125    0.0000 C   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
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
  5  6  2  0  0  0  0
  6  7  1  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
    6.3859    1.7275    1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6209    2.0761    0.4394 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8192    1.1770   -0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7941   -0.1198    0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0115   -1.0761   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -0.7414   -1.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.8001   -2.1764 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -2.0360   -1.3991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0559   -3.2313   -0.9207 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0737   -3.4987   -0.1909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2131   -1.0291   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3817    0.2431   -1.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8231   -1.3584   -0.4447 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -0.3758   -0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0601   -1.1254    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640   -0.1783    0.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2710    0.3717    1.9086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777    1.2557    2.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2248    1.6268    1.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2522    2.5278    1.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1193    1.0794    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4364    1.5976   -1.2357 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125    0.1943   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2900    0.5543   -1.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0761    1.5122   -1.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307    3.3190   -1.9647 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    2.4804    1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7471    1.4796    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9685    0.7942    1.3087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615   -0.4370    1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9848   -2.0956   -0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2089   -1.4923   -3.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0628   -2.7256   -2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0265   -3.7988    0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    1.0878   -1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1189    0.0846   -1.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4991    0.3365    0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3478   -1.8556   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7657   -1.7310    1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5222    0.0731    2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3379    1.6750    3.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9494    2.8044    0.9732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0475   -0.2300   -1.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    0.8585   -2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 25  3  1  0
 23 16  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
  7 32  1  0
  7 33  1  0
 10 34  1  0
 12 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 15 39  1  0
 17 40  1  0
 18 41  1  0
 20 42  1  0
 23 43  1  0
 24 44  1  0
M  END


  Mrv1652309082217202D          

 26 27  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
    2.1434   -6.1875    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
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   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   -9.0750    0.0000 N   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
    2.1434  -10.3125    0.0000 C   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
    2.1434  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -13.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -12.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -12.7875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    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
  5  6  2  0  0  0  0
  6  7  1  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
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  4  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0269752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C\C(=N\O)C(O)=NCCC2=CC=C(O)C(Br)=C2)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C18H18Br2N2O4/c1-26-17-5-3-12(9-14(17)20)10-15(22-25)18(24)21-7-6-11-2-4-16(23)13(19)8-11/h2-5,8-9,23,25H,6-7,10H2,1H3,(H,21,24)/b22-15-

> <INCHI_KEY>
KOXDPWRJBODQLS-JCMHNJIXSA-N

> <FORMULA>
C18H18Br2N2O4

> <MOLECULAR_WEIGHT>
486.16

> <EXACT_MASS>
483.963333

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
41.32310423638956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanimidic acid

> <JCHEM_LOGP>
4.579144014871541

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.123394568237032

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5772018592017853

> <JCHEM_PKA_STRONGEST_BASIC>
3.6131347836698895

> <JCHEM_POLAR_SURFACE_AREA>
94.64

> <JCHEM_REFRACTIVITY>
106.83120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.335 -13.860   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335 -16.940   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.667 -16.940   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335 -23.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001 -25.410   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   22 Br   UNK     0       1.334 -23.870   0.000  0.00  0.00          Br+0
HETATM   23  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   26 Br   UNK     0       0.000  -9.240   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16                                                       
CONECT   24    6   25                                                       
CONECT   25   24    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

C₁₈H₁₈Br₂N₂O₄

Average Mass

486.1600 Da

Monoisotopic Mass

483.96333 Da

IUPAC Name

(2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanimidic acid

Traditional Name

(2Z)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C\C(=N\O)C(O)=NCCC2=CC=C(O)C(Br)=C2)C=C1Br

InChI Identifier

InChI=1S/C18H18Br2N2O4/c1-26-17-5-3-12(9-14(17)20)10-15(22-25)18(24)21-7-6-11-2-4-16(23)13(19)8-11/h2-5,8-9,23,25H,6-7,10H2,1H3,(H,21,24)/b22-15-

InChI Key

KOXDPWRJBODQLS-JCMHNJIXSA-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 anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
2-halophenol
2-bromophenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Halobenzene
Bromobenzene
Aryl bromide
Aryl halide
Fatty acyl
Fatty amide
Monocyclic benzene moiety
Ketoxime
Carboxamide group
Secondary carboxylic acid amide
Oxime
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organohalogen compound
Organobromide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	4.58	ChemAxon
pKa (Strongest Acidic)	1.58	ChemAxon
pKa (Strongest Basic)	3.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.64 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.83 m³·mol⁻¹	ChemAxon
Polarizability	41.32 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

23339664

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

15338210

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid (NP0269752)

MOL for NP0269752 ((2z)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

3D MOL for NP0269752 ((2z)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

3D SDF for NP0269752 ((2z)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

3D-SDF for NP0269752 ((2z)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

PDB for NP0269752 ((2z)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

3D PDB for NP0269752 ((2z)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

SMILES for NP0269752 ((2z)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

INCHI for NP0269752 ((2z)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

Structure for NP0269752 ((2z)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

3D Structure for NP0269752 ((2z)-n-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)