NP-MRD: Showing NP-Card for ianthelliformisamine A (NP0036724)

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Record Information

Version

2.0

Created at

2021-06-20 19:49:22 UTC

Updated at

2021-06-30 00:08:31 UTC

NP-MRD ID

NP0036724

Secondary Accession Numbers

None

Natural Product Identification

Common Name

ianthelliformisamine A

Provided By

JEOL Database JEOL Logo

Description

Lathelliformisamine A belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid. ianthelliformisamine A is found in Suberea ianthelliformis. ianthelliformisamine A was first documented in 2012 (Xu, M., et al.). Based on a literature review very few articles have been published on Lathelliformisamine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121493D          

 60 60  0  0  0  0            999 V2000
    3.1652   -3.7721   -3.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283   -4.2404   -2.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -3.5021   -2.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   -2.3760   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -1.8062   -0.7810 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -1.6403   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -2.0412   -1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -1.2771   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -1.0068   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148   -0.1714    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    0.2782   -0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    0.0696    1.3643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864    1.0148    1.8697 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1955    2.2858    2.3674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3468    2.0818    3.6327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2870    1.0842    3.4392 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3581    1.0772    4.5705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3832   -0.1020    4.4992 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0141    0.8700    2.5293 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0384    1.6195    1.7289 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.6712    2.7755    1.0841 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.2670    2.1501   -1.7311 N   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9986   -3.1782   -2.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0482   -5.4880   -3.9180 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -3.8709   -4.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6016    1.2676    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    2.7047    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9648    3.0344    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
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 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  1  0  0  0  0
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  9 10  1  0  0  0  0
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  7 26  2  0  0  0  0
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 10 12  1  0  0  0  0
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  4  6  2  0  0  0  0
  2  1  1  0  0  0  0
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  3  4  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202121493D          

 60 60  0  0  0  0            999 V2000
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   -0.0482   -5.4880   -3.9180 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -3.8709   -4.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -2.7331   -3.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -4.3923   -4.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -0.7475   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -0.9336   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -1.3609    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -0.2682    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313    0.5256    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    1.2676    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    2.7047    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9648    3.0344    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9991    1.7659    4.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9239   -1.0226    4.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4600    1.5073    3.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    1.0074    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    2.4443    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    3.4258    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    4.0627    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955    4.4353   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    2.1139   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    3.5443   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    2.8388   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    1.6757   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -3.5016   -2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
  6  7  1  0  0  0  0
 17 18  1  0  0  0  0
  8  9  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
  7 26  2  0  0  0  0
  4  5  1  0  0  0  0
 10 12  1  0  0  0  0
  3  2  1  0  0  0  0
  4  6  2  0  0  0  0
  2  1  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  1  0  0  0  0
 26 27  1  0  0  0  0
 10 11  2  0  0  0  0
 13 14  1  0  0  0  0
 21 22  1  0  0  0  0
 27  3  2  0  0  0  0
 22 23  1  0  0  0  0
 14 15  1  0  0  0  0
 23 24  1  0  0  0  0
  3  4  1  0  0  0  0
 24 25  1  0  0  0  0
  6 32  1  0  0  0  0
 26 60  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
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 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
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 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036724

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C(Br)=C(OC([H])([H])[H])C(Br)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H32Br2N4O2/c1-28-20-17(21)14-16(15-18(20)22)6-7-19(27)26-13-5-12-25-10-3-2-9-24-11-4-8-23/h6-7,14-15,24-25H,2-5,8-13,23H2,1H3,(H,26,27)/b7-6+

> <INCHI_KEY>
KVQQKKIHZWAGNU-VOTSOKGWSA-N

> <FORMULA>
C20H32Br2N4O2

> <MOLECULAR_WEIGHT>
520.31

> <EXACT_MASS>
518.089202

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
48.451797269624144

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide

> <ALOGPS_LOGP>
2.61

> <JCHEM_LOGP>
2.1041049463333326

> <ALOGPS_LOGS>
-5.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.064573194675134

> <JCHEM_PKA_STRONGEST_BASIC>
10.790860429556071

> <JCHEM_POLAR_SURFACE_AREA>
88.41

> <JCHEM_REFRACTIVITY>
124.12699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ianthelliformisamine A

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 60  0  0  0  0  0  0  0  0999 V2000
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 15 16  1  0
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 16 17  1  0
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 27 28  1  0
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 13 14  1  0
 21 22  1  0
 27  3  2  0
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 25 58  1  0
 25 59  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.165  -3.772  -3.851  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.528  -4.240  -2.660  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.403  -3.502  -2.391  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.478  -2.376  -1.562  0.00  0.00           C+0
HETATM    5 Br   UNK     0       3.113  -1.806  -0.781  0.00  0.00          Br+0
HETATM    6  C   UNK     0       0.327  -1.640  -1.267  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.918  -2.041  -1.767  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.131  -1.277  -1.471  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.514  -1.007  -0.214  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.715  -0.171   0.033  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.404   0.278  -0.873  0.00  0.00           O+0
HETATM   12  N   UNK     0      -3.914   0.070   1.364  0.00  0.00           N+0
HETATM   13  C   UNK     0      -4.886   1.015   1.870  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.196   2.286   2.367  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.347   2.082   3.633  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.287   1.084   3.439  0.00  0.00           N+0
HETATM   17  C   UNK     0      -1.358   1.077   4.571  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.383  -0.102   4.499  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.359  -0.353   3.178  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.014   0.870   2.529  0.00  0.00           C+0
HETATM   21  N   UNK     0       0.038   1.619   1.729  0.00  0.00           N+0
HETATM   22  C   UNK     0       0.671   2.776   1.084  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.342   3.606   0.285  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.132   2.842  -0.780  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.267   2.150  -1.731  0.00  0.00           N+0
HETATM   26  C   UNK     0      -0.999  -3.178  -2.576  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.154  -3.914  -2.873  0.00  0.00           C+0
HETATM   28 Br   UNK     0      -0.048  -5.488  -3.918  0.00  0.00          Br+0
HETATM   29  H   UNK     0       2.511  -3.871  -4.723  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.495  -2.733  -3.750  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.050  -4.392  -4.021  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.401  -0.748  -0.649  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.714  -0.934  -2.322  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.956  -1.361   0.644  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.253  -0.268   2.059  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.431   0.526   2.684  0.00  0.00           H+0
HETATM   37  H   UNK     0      -5.602   1.268   1.080  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.568   2.705   1.570  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.965   3.034   2.592  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.910   3.050   3.907  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.999   1.766   4.455  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.720   1.381   2.628  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.796   2.019   4.601  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.911   1.000   5.515  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.364   0.037   5.291  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.924  -1.023   4.756  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.146  -1.092   3.382  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.317  -0.841   2.465  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.822   0.522   1.874  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.460   1.507   3.301  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.288   1.007   0.976  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.481   2.444   0.423  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.117   3.426   1.847  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.057   4.063   0.982  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.196   4.435  -0.193  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.796   2.114  -0.305  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.773   3.544  -1.324  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.268   2.839  -2.260  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.857   1.676  -2.417  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.965  -3.502  -2.959  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1                                                       
CONECT    3    2   27    4                                                  
CONECT    4    5    6    3                                                  
CONECT    5    4                                                            
CONECT    6    7    4   32                                                  
CONECT    7    8    6   26                                                  
CONECT    8    7    9   33                                                  
CONECT    9    8   10   34                                                  
CONECT   10    9   12   11                                                  
CONECT   11   10                                                            
CONECT   12   10   13   35                                                  
CONECT   13   12   14   36   37                                             
CONECT   14   13   15   38   39                                             
CONECT   15   16   14   40   41                                             
CONECT   16   15   17   42                                                  
CONECT   17   16   18   43   44                                             
CONECT   18   17   19   45   46                                             
CONECT   19   18   20   47   48                                             
CONECT   20   19   21   49   50                                             
CONECT   21   20   22   51                                                  
CONECT   22   21   23   52   53                                             
CONECT   23   22   24   54   55                                             
CONECT   24   23   25   56   57                                             
CONECT   25   24   58   59                                                  
CONECT   26    7   27   60                                                  
CONECT   27   28   26    3                                                  
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    6                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   25                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  120    0
END

RDKit          3D

60 60  0  0  0  0  0  0  0  0999 V2000
    3.1652   -3.7721   -3.8512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5283   -4.2404   -2.6599 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -3.5021   -2.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4778   -2.3760   -1.5622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -1.8062   -0.7810 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3267   -1.6403   -1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9181   -2.0412   -1.7669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1312   -1.2771   -1.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5139   -1.0068   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7148   -0.1714    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035    0.2782   -0.8732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9144    0.0696    1.3643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864    1.0148    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1955    2.2858    2.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3468    2.0818    3.6327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2870    1.0842    3.4392 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3581    1.0772    4.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -0.1020    4.4992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -0.3531    3.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141    0.8700    2.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384    1.6195    1.7289 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6712    2.7755    1.0841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3415    3.6059    0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    2.8418   -0.7795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670    2.1501   -1.7311 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9986   -3.1782   -2.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535   -3.9142   -2.8734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0482   -5.4880   -3.9180 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5110   -3.8709   -4.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   -2.7331   -3.7496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0504   -4.3923   -4.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -0.7475   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7143   -0.9336   -2.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9563   -1.3609    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -0.2682    2.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4313    0.5256    2.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6016    1.2676    1.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5684    2.7047    1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9648    3.0344    2.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9098    3.0500    3.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9991    1.7659    4.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7199    1.3814    2.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7963    2.0187    4.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9110    1.0005    5.5148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    0.0370    5.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239   -1.0226    4.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1456   -1.0916    3.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170   -0.8413    2.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    0.5224    1.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4600    1.5073    3.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2881    1.0074    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4810    2.4443    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    3.4258    1.8465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    4.0627    0.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1955    4.4353   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7964    2.1139   -0.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7733    3.5443   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684    2.8388   -2.2599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566    1.6757   -2.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9647   -3.5016   -2.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
  7  8  1  0
 16 17  1  0
  6  7  1  0
 17 18  1  0
  8  9  2  0
 18 19  1  0
 19 20  1  0
  9 10  1  0
 20 21  1  0
  7 26  2  0
  4  5  1  0
 10 12  1  0
  3  2  1  0
  4  6  2  0
  2  1  1  0
 12 13  1  0
 27 28  1  0
 26 27  1  0
 10 11  2  0
 13 14  1  0
 21 22  1  0
 27  3  2  0
 22 23  1  0
 14 15  1  0
 23 24  1  0
  3  4  1  0
 24 25  1  0
  6 32  1  0
 26 60  1  0
  8 33  1  0
  9 34  1  0
 12 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 22 52  1  0
 22 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 25 58  1  0
 25 59  1  0
M  END

View in JSmol

Synonyms

Value	Source
Ianthelliformisamine a	MeSH

Chemical Formula

C₂₀H₃₂Br₂N₄O₂

Average Mass

520.3100 Da

Monoisotopic Mass

518.08920 Da

IUPAC Name

(2E)-N-[3-({4-[(3-aminopropyl)amino]butyl}amino)propyl]-3-(3,5-dibromo-4-methoxyphenyl)prop-2-enamide

Traditional Name

ianthelliformisamine A

CAS Registry Number

Not Available

SMILES

[H]N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N([H])C([H])([H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C(Br)=C(OC([H])([H])[H])C(Br)=C1[H]

InChI Identifier

InChI=1S/C20H32Br2N4O2/c1-28-20-17(21)14-16(15-18(20)22)6-7-19(27)26-13-5-12-25-10-3-2-9-24-11-4-8-23/h6-7,14-15,24-25H,2-5,8-13,23H2,1H3,(H,26,27)/b7-6+

InChI Key

KVQQKKIHZWAGNU-VOTSOKGWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Suberea ianthelliformis	JEOL database	Xu, M., et al, J. Nat. Prod. 75, 1001 (2012)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cinnamic acid amides. These are amides of cinnamic acids. Cinnamic acid is an aromatic compound containing a benzene and a carboxylic acid group forming 3-phenylprop-2-enoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Cinnamic acid amides

Direct Parent

Cinnamic acid amides

Alternative Parents

Substituents

Cinnamic acid amide
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Benzenoid
Monocyclic benzene moiety
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Secondary amine
Carboxylic acid derivative
Ether
Secondary aliphatic amine
Organonitrogen compound
Primary amine
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Primary aliphatic amine
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organohalogen compound
Organobromide
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	2.61	ALOGPS
logP	2.1	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	15.06	ChemAxon
pKa (Strongest Basic)	10.79	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	88.41 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	124.13 m³·mol⁻¹	ChemAxon
Polarizability	48.45 Å³	ChemAxon
Number of Rings	1	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

27444993

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

59051760

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Xu, M., et al. (2012). Xu, M., et al, J. Nat. Prod. 75, 1001 (2012). J. Nat. Prod..

Showing NP-Card for ianthelliformisamine A (NP0036724)

MOL for NP0036724 (ianthelliformisamine A)

3D MOL for NP0036724 (ianthelliformisamine A)

3D SDF for NP0036724 (ianthelliformisamine A)

3D-SDF for NP0036724 (ianthelliformisamine A)

PDB for NP0036724 (ianthelliformisamine A)

3D PDB for NP0036724 (ianthelliformisamine A)

SMILES for NP0036724 (ianthelliformisamine A)

INCHI for NP0036724 (ianthelliformisamine A)

Structure for NP0036724 (ianthelliformisamine A)

3D Structure for NP0036724 (ianthelliformisamine A)