NP-MRD: Showing NP-Card for (2e)-n-(4-aminobutyl)-3-(4-hydroxyphenyl)-n-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide (NP0314737)

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Record Information

Version

2.0

Created at

2022-09-11 12:59:45 UTC

Updated at

2022-09-11 12:59:45 UTC

NP-MRD ID

NP0314737

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-n-(4-aminobutyl)-3-(4-hydroxyphenyl)-n-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide

Description

Di-p-coumaroylputrescine belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. (2e)-n-(4-aminobutyl)-3-(4-hydroxyphenyl)-n-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide is found in Arum maculatum. Based on a literature review very few articles have been published on di-p-coumaroylputrescine.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112214592D          

 28 29  0  0  0  0            999 V2000
    0.1914   -5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -4.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -4.9500    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 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
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
   -1.1470    5.9175    1.4594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    4.6638    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9303    3.9466    0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1996    2.6668   -0.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    1.7298    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    0.4447    0.6952 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3931   -0.4934    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0559   -1.6331   -0.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8063   -0.2201   -0.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5038   -1.1568   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8738   -0.9687   -1.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946    0.1738   -1.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050    0.2478   -1.7387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5078   -0.8118   -2.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8303   -0.7412   -2.8366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7716   -1.9603   -2.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4789   -2.0542   -2.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6640    0.4011    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9949    1.5781    1.7279 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -0.4689    1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0095   -1.6724    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -2.4148    0.8742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3764   -3.7024    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5557   -4.3754    0.5097 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6642   -3.8326    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -4.5827    1.2259 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5545   -2.5596    1.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455   -1.8577    1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4352    6.2993    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9670    5.7782    2.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    4.0752    2.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472    4.9277    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0175    3.8194    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7684    4.6582   -0.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6011    2.1530   -1.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    2.8631   -0.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1674    2.2280    1.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3751    1.5574    1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802    0.7167   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149   -2.1173   -1.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1553    1.0262   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4659    1.1799   -1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9483   -0.4076   -3.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2688   -2.8061   -3.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570   -2.9890   -2.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7116   -0.0462    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -2.1939    0.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -4.1463   -0.1097 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6670   -5.3999    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4822   -4.4755    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3879   -2.1036    2.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710   -0.8609    1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
  6 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 17 11  1  0
 28 22  1  0
  1 29  1  0
  1 30  1  0
  2 31  1  0
  2 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  5 37  1  0
  5 38  1  0
  9 39  1  0
 10 40  1  0
 12 41  1  0
 13 42  1  0
 15 43  1  0
 16 44  1  0
 17 45  1  0
 20 46  1  0
 21 47  1  0
 23 48  1  0
 24 49  1  0
 26 50  1  0
 27 51  1  0
 28 52  1  0
M  END


  Mrv1652309112214592D          

 28 29  0  0  0  0            999 V2000
    0.1914   -5.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -4.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -3.5211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    0.0513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6164   -4.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4414   -4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3789   -4.9500    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 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
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0314737

> <DATABASE_NAME>
NP-MRD

> <SMILES>
NCCCCN(C(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N2O4/c23-15-1-2-16-24(21(27)13-7-17-3-9-19(25)10-4-17)22(28)14-8-18-5-11-20(26)12-6-18/h3-14,25-26H,1-2,15-16,23H2/b13-7+,14-8+

> <INCHI_KEY>
RYLIRGXRKITDFZ-FNCQTZNRSA-N

> <FORMULA>
C22H24N2O4

> <MOLECULAR_WEIGHT>
380.444

> <EXACT_MASS>
380.173607261

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.46878676616207

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-N-(4-aminobutyl)-3-(4-hydroxyphenyl)-N-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide

> <JCHEM_LOGP>
2.0628759904840934

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.566676551301672

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.051589398757526

> <JCHEM_PKA_STRONGEST_BASIC>
10.12249486366023

> <JCHEM_POLAR_SURFACE_AREA>
103.86

> <JCHEM_REFRACTIVITY>
111.18249999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-N-(4-aminobutyl)-3-(4-hydroxyphenyl)-N-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  N   UNK     0       0.357 -10.574   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       1.897 -10.574   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.207  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.977  -7.906   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       6.517  -7.906   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.287  -6.573   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.827  -6.573   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.517  -5.239   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.977  -5.239   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.207  -3.905   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.905   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.897  -2.572   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -1.238   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.897   0.096   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.207  -1.238   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.977  -2.572   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.287  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.517 -10.574   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.827  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.597  -7.906   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.137  -7.906   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.907  -6.573   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.447  -6.573   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.217  -7.906   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      15.757  -7.906   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      13.447  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.907  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   18                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22                                                       
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄N₂O₄

Average Mass

380.4440 Da

Monoisotopic Mass

380.17361 Da

IUPAC Name

(2E)-N-(4-aminobutyl)-3-(4-hydroxyphenyl)-N-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide

Traditional Name

(2E)-N-(4-aminobutyl)-3-(4-hydroxyphenyl)-N-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide

CAS Registry Number

Not Available

SMILES

NCCCCN(C(=O)\C=C\C1=CC=C(O)C=C1)C(=O)\C=C\C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C22H24N2O4/c23-15-1-2-16-24(21(27)13-7-17-3-9-19(25)10-4-17)22(28)14-8-18-5-11-20(26)12-6-18/h3-14,25-26H,1-2,15-16,23H2/b13-7+,14-8+

InChI Key

RYLIRGXRKITDFZ-FNCQTZNRSA-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
Arum maculatum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Styrene
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Carboxylic acid imide, n-substituted
Monocyclic benzene moiety
Dicarboximide
Carboxylic acid imide
Amino acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
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	2.06	ChemAxon
pKa (Strongest Acidic)	9.05	ChemAxon
pKa (Strongest Basic)	10.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.86 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	111.18 m³·mol⁻¹	ChemAxon
Polarizability	42.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

129664305

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-(4-aminobutyl)-3-(4-hydroxyphenyl)-n-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide (NP0314737)

MOL for NP0314737 ((2e)-n-(4-aminobutyl)-3-(4-hydroxyphenyl)-n-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide)

3D MOL for NP0314737 ((2e)-n-(4-aminobutyl)-3-(4-hydroxyphenyl)-n-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide)

3D SDF for NP0314737 ((2e)-n-(4-aminobutyl)-3-(4-hydroxyphenyl)-n-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide)

3D-SDF for NP0314737 ((2e)-n-(4-aminobutyl)-3-(4-hydroxyphenyl)-n-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide)

PDB for NP0314737 ((2e)-n-(4-aminobutyl)-3-(4-hydroxyphenyl)-n-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide)

3D PDB for NP0314737 ((2e)-n-(4-aminobutyl)-3-(4-hydroxyphenyl)-n-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide)

SMILES for NP0314737 ((2e)-n-(4-aminobutyl)-3-(4-hydroxyphenyl)-n-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide)

INCHI for NP0314737 ((2e)-n-(4-aminobutyl)-3-(4-hydroxyphenyl)-n-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide)

Structure for NP0314737 ((2e)-n-(4-aminobutyl)-3-(4-hydroxyphenyl)-n-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide)

3D Structure for NP0314737 ((2e)-n-(4-aminobutyl)-3-(4-hydroxyphenyl)-n-[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]prop-2-enamide)