NP-MRD: Showing NP-Card for (2z)-n-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid (NP0170354)

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Record Information

Version

1.0

Created at

2022-09-03 06:30:20 UTC

Updated at

2022-09-03 06:30:20 UTC

NP-MRD ID

NP0170354

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-n-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid

Description

Aplysamine 3 belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. (2z)-n-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid is found in Pseudoceratina purpurea. Based on a literature review very few articles have been published on Aplysamine 3.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032208302D          

 31 32  0  0  0  0            999 V2000
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 Br  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
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    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  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 16 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  2  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
   -9.1334   -2.3725   -0.7150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7081   -1.5504    0.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6577   -0.6689    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0301   -0.5988   -1.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9799    0.2720   -1.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5168    1.1050   -0.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3961    2.0310   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0870    1.3540   -0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4268    1.4165   -1.6228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    0.8832   -1.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4925    0.6254    0.6007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    0.6492    1.7631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4626    0.0360    0.7251 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2439   -0.5216    0.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578    0.5112    0.7098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021   -0.0380    0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -0.6047    1.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1374   -1.1463    1.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9627   -1.9016    2.9621 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.7710   -1.1277    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116   -1.6667    0.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2509   -1.0820    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6074    0.0672   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9973    0.5809   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3756    1.7033   -1.0301 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1079   -0.5674   -0.8733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -0.5044   -2.6125 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.8359   -0.0246   -0.7419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1398    1.0365    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2039    0.1552    1.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0946    0.0361    2.8748 Br  0  0  0  0  0  0  0  0  0  0  0  0
  -10.0003   -2.9819   -0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4356   -1.6845   -1.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3140   -2.9923   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3563   -1.2357   -1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4658    0.3436   -2.1960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3685    2.8023    0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966    2.5728   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4009    1.3400   -2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324   -0.2773    1.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -1.3638    1.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.0637   -0.4753 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756    0.8299    1.7686 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6753    1.3393    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841   -0.6244    2.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0206   -1.8865    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4463   -0.7962    1.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    0.8878   -0.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7603   -0.2667   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0131    0.9271    0.8648 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7563   -0.1981   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0409    2.5693   -0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8033    1.5894   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3099    0.4238   -1.5938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8490    1.6588    1.8338 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  1  0
 18 20  2  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 26 28  2  0
  6 29  1  0
 29 30  2  0
 30 31  1  0
 30  3  1  0
 28 16  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  4 35  1  0
  5 36  1  0
  7 37  1  0
  7 38  1  0
 10 39  1  0
 12 40  1  0
 14 41  1  0
 14 42  1  0
 15 43  1  0
 15 44  1  0
 17 45  1  0
 22 46  1  0
 22 47  1  0
 23 48  1  0
 23 49  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 28 54  1  0
 29 55  1  0
M  END


  Mrv1652309032208302D          

 31 32  0  0  0  0            999 V2000
   -7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   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
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 Br  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
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -3.3000    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  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 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
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 16 28  1  0  0  0  0
  6 29  1  0  0  0  0
 29 30  2  0  0  0  0
  3 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0170354

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H24Br3N3O4/c1-30-19-4-3-13(9-15(19)22)12-18(27-29)21(28)26-7-5-14-10-16(23)20(17(24)11-14)31-8-2-6-25/h3-4,9-11,29H,2,5-8,12,25H2,1H3,(H,26,28)/b27-18-

> <INCHI_KEY>
QQOOTUXDNKJQSN-IMRQLAEWSA-N

> <FORMULA>
C21H24Br3N3O4

> <MOLECULAR_WEIGHT>
622.152

> <EXACT_MASS>
618.931695

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
52.61379249220344

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-N-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanimidic acid

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
3.1507188106850577

> <ALOGPS_LOGS>
-5.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.829103097551897

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3389905905444057

> <JCHEM_PKA_STRONGEST_BASIC>
9.877359362339286

> <JCHEM_POLAR_SURFACE_AREA>
109.66

> <JCHEM_REFRACTIVITY>
131.7515

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.65e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-N-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)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     -13.337  -6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -13.337  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -9.336   0.770   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      -9.336   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -5.335  -0.000   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   5.390   0.000  0.00  0.00           C+0
HETATM   19 Br   UNK     0      -1.334   6.930   0.000  0.00  0.00          Br+0
HETATM   20  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.334   5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       6.668   5.390   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.000   3.080   0.000  0.00  0.00           C+0
HETATM   27 Br   UNK     0       1.334   2.310   0.000  0.00  0.00          Br+0
HETATM   28  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   31 Br   UNK     0     -10.669  -6.160   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   30                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   29                                                  
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   28                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   26                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24                                                            
CONECT   26   20   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   16                                                       
CONECT   29    6   30                                                       
CONECT   30   29    3   31                                                  
CONECT   31   30                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₄Br₃N₃O₄

Average Mass

622.1520 Da

Monoisotopic Mass

618.93170 Da

IUPAC Name

(2Z)-N-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(N-hydroxyimino)propanimidic acid

Traditional Name

(2Z)-N-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]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(Br)=C(OCCCN)C(Br)=C2)C=C1Br

InChI Identifier

InChI=1S/C21H24Br3N3O4/c1-30-19-4-3-13(9-15(19)22)12-18(27-29)21(28)26-7-5-14-10-16(23)20(17(24)11-14)31-8-2-6-25/h3-4,9-11,29H,2,5-8,12,25H2,1H3,(H,26,28)/b27-18-

InChI Key

QQOOTUXDNKJQSN-IMRQLAEWSA-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
Pseudoceratina purpurea	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
Alkyl aryl ether
Halobenzene
Bromobenzene
Fatty amide
Aryl bromide
Monocyclic benzene moiety
Aryl halide
Fatty acyl
Ketoxime
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Ether
Oxime
Carboxylic acid derivative
Organic nitrogen compound
Primary aliphatic amine
Organohalogen compound
Organobromide
Carbonyl group
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
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	4.54	ALOGPS
logP	3.15	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	1.34	ChemAxon
pKa (Strongest Basic)	9.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.66 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	131.75 m³·mol⁻¹	ChemAxon
Polarizability	52.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

101243206

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-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid (NP0170354)

MOL for NP0170354 ((2z)-n-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

3D MOL for NP0170354 ((2z)-n-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

3D SDF for NP0170354 ((2z)-n-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

3D-SDF for NP0170354 ((2z)-n-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

PDB for NP0170354 ((2z)-n-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

3D PDB for NP0170354 ((2z)-n-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

SMILES for NP0170354 ((2z)-n-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

INCHI for NP0170354 ((2z)-n-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

Structure for NP0170354 ((2z)-n-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)

3D Structure for NP0170354 ((2z)-n-{2-[4-(3-aminopropoxy)-3,5-dibromophenyl]ethyl}-3-(3-bromo-4-methoxyphenyl)-2-(n-hydroxyimino)propanimidic acid)