NP-MRD: Showing NP-Card for (2e)-n-[(2r,4e)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-en-1-yl]-3-phenylprop-2-enimidic acid (NP0249616)

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Record Information

Version

2.0

Created at

2022-09-07 12:13:23 UTC

Updated at

2022-09-07 12:13:23 UTC

NP-MRD ID

NP0249616

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-[(2r,4e)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-en-1-yl]-3-phenylprop-2-enimidic acid

Description

CHEMBL469834 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. Based on a literature review very few articles have been published on CHEMBL469834.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072214132D          

 33 35  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
    0.0000   -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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
  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  6  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  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
 14 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  2  0  0  0  0
  3 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END

     RDKit          3D

 60 62  0  0  0  0  0  0  0  0999 V2000
   -4.6489    5.2064    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2703    5.1925    0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    4.0485    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0244    2.9624    1.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2449    1.8534    1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9031    1.8020    1.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1649    0.5674    1.5091 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2448    0.7272    2.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -0.5978    2.2868 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3400   -1.4655    1.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -2.7252    2.7633 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2817   -1.8267    0.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8654   -1.0931   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364   -1.6228   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1762   -2.9470   -1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787   -3.3947   -2.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770   -2.5248   -2.8962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3538   -1.1903   -2.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4322   -0.7326   -1.8474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0561   -0.2672    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9203   -0.0430   -0.4750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -1.2959   -0.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0276   -1.6425    0.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848   -2.6849    0.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0390   -2.8946    1.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9944   -3.8564    0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8417   -4.5431   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7985   -4.3586   -1.2410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8277   -3.3961   -0.9504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657    2.8954    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395    4.0265    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6786    5.0979   -0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626    6.1157   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8133    5.3831    1.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1204    6.0254    0.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1016    4.2275    0.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0945    2.9662    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7021    1.0263    2.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122   -0.0289    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    1.3046    3.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8125    1.3209    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925   -3.0593    2.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6766   -2.8901    0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5767   -0.0587   -0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7344   -3.6697   -0.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2922   -4.4741   -2.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3900   -2.8898   -3.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8144   -0.5026   -3.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222    0.3260   -1.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8287   -1.8571   -1.0411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1815   -1.1114    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1484   -2.3369    2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8055   -3.9754    1.5048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5717   -5.2985   -0.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7207   -4.9324   -2.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0142   -3.2411   -1.6261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930    2.8765    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8680    6.5363   -1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0463    7.0144   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    5.9262   -1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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 31  3  1  0
 19 14  1  0
 29 24  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  4 37  1  0
  5 38  1  0
 30 57  1  0
 33 58  1  0
 33 59  1  0
 33 60  1  0
  7 39  1  1
  8 40  1  0
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 11 42  1  0
 12 43  1  0
 13 44  1  0
 15 45  1  0
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 22 50  1  0
 23 51  1  0
 25 52  1  0
 26 53  1  0
 27 54  1  0
 28 55  1  0
 29 56  1  0
M  END


  Mrv1652309072214132D          

 33 35  0  0  1  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    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
    0.0000   -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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   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
  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
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  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
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 10 12  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
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  7 20  1  0  0  0  0
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 20 22  1  0  0  0  0
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  6 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249616

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)[C@H](CN=C(O)\C=C\C1=CC=CC=C1)C(=O)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H27NO4/c1-32-26-17-15-23(19-27(26)33-2)24(25(30)16-13-21-9-5-3-6-10-21)20-29-28(31)18-14-22-11-7-4-8-12-22/h3-19,24H,20H2,1-2H3,(H,29,31)/b16-13+,18-14+/t24-/m0/s1

> <INCHI_KEY>
AMILGQDSXRGLMA-YDSPNMOESA-N

> <FORMULA>
C28H27NO4

> <MOLECULAR_WEIGHT>
441.527

> <EXACT_MASS>
441.194008353

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.23108220002268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-N-[(2R,4E)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-en-1-yl]-3-phenylprop-2-enimidic acid

> <JCHEM_LOGP>
5.6320173220714445

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.632863579402624

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.401311207900196

> <JCHEM_PKA_STRONGEST_BASIC>
6.363814088960115

> <JCHEM_POLAR_SURFACE_AREA>
68.12

> <JCHEM_REFRACTIVITY>
132.64770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-[(2R,4E)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-en-1-yl]-3-phenylprop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       9.336  -6.930   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   30                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20    7   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30    6   31                                                       
CONECT   31   30    3   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₈H₂₇NO₄

Average Mass

441.5270 Da

Monoisotopic Mass

441.19401 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)[C@H](CN=C(O)\C=C\C1=CC=CC=C1)C(=O)\C=C\C1=CC=CC=C1

InChI Identifier

InChI=1S/C28H27NO4/c1-32-26-17-15-23(19-27(26)33-2)24(25(30)16-13-21-9-5-3-6-10-21)20-29-28(31)18-14-22-11-7-4-8-12-22/h3-19,24H,20H2,1-2H3,(H,29,31)/b16-13+,18-14+/t24-/m0/s1

InChI Key

AMILGQDSXRGLMA-YDSPNMOESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 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
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Acryloyl-group
Alpha,beta-unsaturated ketone
Enone
Carboxamide group
Secondary carboxylic acid amide
Ketone
Carboxylic acid derivative
Ether
Organooxygen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organonitrogen 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

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

23326710

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44559210

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e)-n-[(2r,4e)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-en-1-yl]-3-phenylprop-2-enimidic acid (NP0249616)

MOL for NP0249616 ((2e)-n-[(2r,4e)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-en-1-yl]-3-phenylprop-2-enimidic acid)

3D MOL for NP0249616 ((2e)-n-[(2r,4e)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-en-1-yl]-3-phenylprop-2-enimidic acid)

3D SDF for NP0249616 ((2e)-n-[(2r,4e)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-en-1-yl]-3-phenylprop-2-enimidic acid)

3D-SDF for NP0249616 ((2e)-n-[(2r,4e)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-en-1-yl]-3-phenylprop-2-enimidic acid)

PDB for NP0249616 ((2e)-n-[(2r,4e)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-en-1-yl]-3-phenylprop-2-enimidic acid)

3D PDB for NP0249616 ((2e)-n-[(2r,4e)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-en-1-yl]-3-phenylprop-2-enimidic acid)

SMILES for NP0249616 ((2e)-n-[(2r,4e)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-en-1-yl]-3-phenylprop-2-enimidic acid)

INCHI for NP0249616 ((2e)-n-[(2r,4e)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-en-1-yl]-3-phenylprop-2-enimidic acid)

Structure for NP0249616 ((2e)-n-[(2r,4e)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-en-1-yl]-3-phenylprop-2-enimidic acid)

3D Structure for NP0249616 ((2e)-n-[(2r,4e)-2-(3,4-dimethoxyphenyl)-3-oxo-5-phenylpent-4-en-1-yl]-3-phenylprop-2-enimidic acid)