NP-MRD: Showing NP-Card for (2E,12E)-pipertridecadienamide (NP0043360)

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Record Information

Version

1.0

Created at

2021-06-21 00:47:22 UTC

Updated at

2021-06-30 00:18:59 UTC

NP-MRD ID

NP0043360

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2E,12E)-pipertridecadienamide

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2333558 belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. (2E,12E)-pipertridecadienamide is found in Piper retrofractum. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on CHEMBL2333558 (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454) (PMID: 26389451) (PMID: 26389436).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102473D          

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     RDKit          3D

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M  END


  Mrv1652306212102473D          

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    0.6992   -3.8007    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -4.3539   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -4.4553   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -4.0386    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811   -3.4931    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -4.2284   -0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -4.8203   -1.4211 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7492   -4.9584   -1.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    0.6969   -1.7080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    1.0392   -2.5141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2012    1.6509   -1.6518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5448    0.7391   -0.4759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2911    0.3872    0.3216 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2001   -0.1950   -0.5767 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5050   -0.2917   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    2.5873   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383    1.2883   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    0.0349   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    2.9464    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    1.5500    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    2.1302    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    2.3181    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481   -0.3273    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.1770    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051    0.6223    4.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.9572    3.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    0.2657    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    1.7302    3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    0.8245    4.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    0.6882    5.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -1.7308    5.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -1.3189    5.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -1.4259    3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -3.1436    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -3.7105    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -4.6914   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -3.1916    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -5.8127   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8673    2.6233   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    1.2308    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -0.1810   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5456   -0.3255    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.3712    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -1.1571   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0  0  0  0
  8  9  1  0  0  0  0
 27 28  1  0  0  0  0
 18 17  1  0  0  0  0
 28 29  1  0  0  0  0
 17 16  2  0  0  0  0
 16 15  1  0  0  0  0
  2  3  1  0  0  0  0
 15 20  2  0  0  0  0
 20 19  1  0  0  0  0
 18 19  2  0  0  0  0
  2  1  2  0  0  0  0
  3  4  2  0  0  0  0
 24 25  1  0  0  0  0
  4  5  1  0  0  0  0
  2 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  6  5  1  0  0  0  0
 15 14  1  0  0  0  0
 24 29  1  0  0  0  0
 14 13  2  0  0  0  0
  6  7  1  0  0  0  0
 13 12  1  0  0  0  0
 25 26  1  0  0  0  0
 12 11  1  0  0  0  0
  7  8  1  0  0  0  0
 11 10  1  0  0  0  0
 10  9  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
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  3 30  1  0  0  0  0
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  5 33  1  0  0  0  0
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 11 44  1  0  0  0  0
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 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043360

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2/b14-10+,15-11+

> <INCHI_KEY>
JFGPNOXTEWMCEU-WFYKWJGLSA-N

> <FORMULA>
C25H35NO3

> <MOLECULAR_WEIGHT>
397.559

> <EXACT_MASS>
397.261693991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
45.54236255474053

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,12E)-13-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)trideca-2,12-dien-1-one

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.333860370333333

> <ALOGPS_LOGS>
-6.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.10320925033841355

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
119.71099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,12E)-13-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)trideca-2,12-dien-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 64 66  0  0  0  0  0  0  0  0999 V2000
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   -1.1008    1.0392   -2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    1.6509   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448    0.7391   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.3872    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0077   -0.9572    3.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0
  8  9  1  0
 27 28  1  0
 18 17  1  0
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 10  9  1  0
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 17 51  1  0
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 10 42  1  0
 10 43  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  O   UNK     0       1.423   2.132  -2.895  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.291   1.260  -2.039  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.488   0.749  -1.321  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.543   1.553  -1.113  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.816   1.114  -0.452  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.116   1.877   0.843  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.075   1.715   1.959  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.895   0.263   2.407  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.028   0.108   3.661  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.604   0.638   3.481  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.673   0.294   4.652  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.379  -1.200   4.839  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.241  -1.822   3.620  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.355  -2.779   2.890  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.201  -3.353   1.655  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.699  -3.801   0.661  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.238  -4.354  -0.539  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.123  -4.455  -0.714  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.007  -4.039   0.251  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.581  -3.493   1.445  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.303  -4.228  -0.116  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.132  -4.820  -1.421  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.749  -4.958  -1.811  0.00  0.00           O+0
HETATM   24  N   UNK     0       0.069   0.697  -1.708  0.00  0.00           N+0
HETATM   25  C   UNK     0      -1.101   1.039  -2.514  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.201   1.651  -1.652  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.545   0.739  -0.476  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.291   0.387   0.322  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.200  -0.195  -0.577  0.00  0.00           C+0
HETATM   30  H   UNK     0       2.505  -0.292  -1.028  0.00  0.00           H+0
HETATM   31  H   UNK     0       3.503   2.587  -1.455  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.638   1.288  -1.156  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.808   0.035  -0.260  0.00  0.00           H+0
HETATM   34  H   UNK     0       5.217   2.946   0.617  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.094   1.550   1.219  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.117   2.130   1.627  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.399   2.318   2.816  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.448  -0.327   1.598  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.878  -0.177   2.614  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.505   0.622   4.505  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.008  -0.957   3.913  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.180   0.266   2.542  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.637   1.730   3.393  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.276   0.825   4.501  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.102   0.688   5.582  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.292  -1.731   5.132  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.320  -1.319   5.676  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.212  -1.426   3.334  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.338  -3.144   3.181  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.773  -3.711   0.815  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.927  -4.691  -1.305  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.309  -3.192   2.189  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.597  -5.813  -1.420  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.643  -4.193  -2.160  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.456   0.112  -2.980  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.843   1.728  -3.325  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.095   1.829  -2.259  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.867   2.623  -1.269  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.275   1.231   0.176  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.012  -0.181  -0.848  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.912   1.292   0.812  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.546  -0.326   1.112  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.690  -0.371   0.029  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.519  -1.157  -0.992  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3    1   24                                                  
CONECT    3    2    4   30                                                  
CONECT    4    3    5   31                                                  
CONECT    5    4    6   32   33                                             
CONECT    6    5    7   34   35                                             
CONECT    7    6    8   36   37                                             
CONECT    8    9    7   38   39                                             
CONECT    9    8   10   40   41                                             
CONECT   10   11    9   42   43                                             
CONECT   11   12   10   44   45                                             
CONECT   12   13   11   46   47                                             
CONECT   13   14   12   48                                                  
CONECT   14   15   13   49                                                  
CONECT   15   16   20   14                                                  
CONECT   16   17   15   50                                                  
CONECT   17   18   16   51                                                  
CONECT   18   17   19   23                                                  
CONECT   19   20   18   21                                                  
CONECT   20   15   19   52                                                  
CONECT   21   19   22                                                       
CONECT   22   21   23   53   54                                             
CONECT   23   22   18                                                       
CONECT   24   25    2   29                                                  
CONECT   25   24   26   55   56                                             
CONECT   26   27   25   57   58                                             
CONECT   27   26   28   59   60                                             
CONECT   28   27   29   61   62                                             
CONECT   29   28   24   63   64                                             
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    9                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   10                                                            
CONECT   44   11                                                            
CONECT   45   11                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   13                                                            
CONECT   49   14                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   20                                                            
CONECT   53   22                                                            
CONECT   54   22                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   26                                                            
CONECT   59   27                                                            
CONECT   60   27                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   29                                                            
MASTER        0    0    0    0    0    0    0    0   64    0  132    0
END

RDKit          3D

64 66  0  0  0  0  0  0  0  0999 V2000
    1.4230    2.1319   -2.8954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2906    1.2598   -2.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4883    0.7488   -1.3205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    1.5534   -1.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    1.1141   -0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162    1.8770    0.8429 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755    1.7146    1.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8948    0.2628    2.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    0.1083    3.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6036    0.6376    3.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6729    0.2941    4.6523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3794   -1.2001    4.8393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2414   -1.8223    3.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3545   -2.7790    2.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2010   -3.3527    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6992   -3.8007    0.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2384   -4.3539   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -4.4553   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -4.0386    0.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5811   -3.4931    1.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -4.2284   -0.1164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1316   -4.8203   -1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7492   -4.9584   -1.8105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0692    0.6969   -1.7080 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1008    1.0392   -2.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2012    1.6509   -1.6518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5448    0.7391   -0.4759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2911    0.3872    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2001   -0.1950   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5050   -0.2917   -1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5026    2.5873   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383    1.2883   -1.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    0.0349   -0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167    2.9464    0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    1.5500    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    2.1302    1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    2.3181    2.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4481   -0.3273    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -0.1770    2.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5051    0.6223    4.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0077   -0.9572    3.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    0.2657    2.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    1.7302    3.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2763    0.8245    4.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1017    0.6882    5.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2923   -1.7308    5.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3198   -1.3189    5.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2124   -1.4259    3.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3376   -3.1436    3.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7731   -3.7105    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -4.6914   -1.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3095   -3.1916    2.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5970   -5.8127   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6426   -4.1926   -2.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4559    0.1118   -2.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8431    1.7276   -3.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0955    1.8294   -2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673    2.6233   -1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2752    1.2308    0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0119   -0.1810   -0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9117    1.2924    0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456   -0.3255    1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900   -0.3712    0.0294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5191   -1.1571   -0.9923 H   0  0  0  0  0  0  0  0  0  0  0  0
 26 27  1  0
  8  9  1  0
 27 28  1  0
 18 17  1  0
 28 29  1  0
 17 16  2  0
 16 15  1  0
  2  3  1  0
 15 20  2  0
 20 19  1  0
 18 19  2  0
  2  1  2  0
  3  4  2  0
 24 25  1  0
  4  5  1  0
  2 24  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 18  1  0
  6  5  1  0
 15 14  1  0
 24 29  1  0
 14 13  2  0
  6  7  1  0
 13 12  1  0
 25 26  1  0
 12 11  1  0
  7  8  1  0
 11 10  1  0
 10  9  1  0
 25 55  1  0
 25 56  1  0
 26 57  1  0
 26 58  1  0
 27 59  1  0
 27 60  1  0
 28 61  1  0
 28 62  1  0
 29 63  1  0
 29 64  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
  9 40  1  0
  9 41  1  0
 17 51  1  0
 16 50  1  0
 20 52  1  0
 22 53  1  0
 22 54  1  0
 14 49  1  0
 13 48  1  0
 12 46  1  0
 12 47  1  0
 11 44  1  0
 11 45  1  0
 10 42  1  0
 10 43  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₃₅NO₃

Average Mass

397.5590 Da

Monoisotopic Mass

397.26169 Da

IUPAC Name

(2E,12E)-13-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)trideca-2,12-dien-1-one

Traditional Name

(2E,12E)-13-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)trideca-2,12-dien-1-one

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(\[H])=C(/[H])C1=C([H])C2=C(OC([H])([H])O2)C([H])=C1[H])C(=O)N1C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

InChI Identifier

InChI=1S/C25H35NO3/c27-25(26-18-12-9-13-19-26)15-11-8-6-4-2-1-3-5-7-10-14-22-16-17-23-24(20-22)29-21-28-23/h10-11,14-17,20H,1-9,12-13,18-19,21H2/b14-10+,15-11+

InChI Key

JFGPNOXTEWMCEU-WFYKWJGLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Piper retrofractum	JEOL database	Kubo, M., et al, J. Nat. Prod. 76, 769 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
N-acyl-piperidine
Styrene
Piperidine
Benzenoid
Tertiary carboxylic acid amide
Carboxamide group
Acetal
Carboxylic acid derivative
Oxacycle
Azacycle
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	6.46	ALOGPS
logP	6.33	ChemAxon
logS	-6.3	ALOGPS
pKa (Strongest Basic)	-0.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	119.71 m³·mol⁻¹	ChemAxon
Polarizability	45.54 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29417492

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665600

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Authors unspecified: Cancer Prevention Overview (PDQ(R)): Health Professional Version. 2002. [PubMed:26389451 ]
Authors unspecified: Spirituality in Cancer Care (PDQ(R)): Health Professional Version. 2002. [PubMed:26389436 ]
Authors unspecified: Oral Cavity, Oropharyngeal, Hypopharyngeal, and Laryngeal Cancer Prevention (PDQ(R)): Health Professional Version. 2002. [PubMed:26389416 ]
Authors unspecified: Adjustment to Cancer: Anxiety and Distress (PDQ(R)): Health Professional Version. 2002. [PubMed:26389397 ]
Authors unspecified: Cancer Pain (PDQ(R)): Health Professional Version. 2002. [PubMed:26389387 ]
Kubo, M., et al. (2013). Kubo, M., et al, J. Nat. Prod. 76, 769 (2013). J. Nat. Prod..

Showing NP-Card for (2E,12E)-pipertridecadienamide (NP0043360)

MOL for NP0043360 ((2E,12E)-pipertridecadienamide)

3D MOL for NP0043360 ((2E,12E)-pipertridecadienamide)

3D SDF for NP0043360 ((2E,12E)-pipertridecadienamide)

3D-SDF for NP0043360 ((2E,12E)-pipertridecadienamide)

PDB for NP0043360 ((2E,12E)-pipertridecadienamide)

3D PDB for NP0043360 ((2E,12E)-pipertridecadienamide)

SMILES for NP0043360 ((2E,12E)-pipertridecadienamide)

INCHI for NP0043360 ((2E,12E)-pipertridecadienamide)

Structure for NP0043360 ((2E,12E)-pipertridecadienamide)

3D Structure for NP0043360 ((2E,12E)-pipertridecadienamide)