NP-MRD: Showing NP-Card for n-{3-[3-(3,4-dihydroxyphenyl)-n-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid (NP0281519)

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Record Information

Version

2.0

Created at

2022-09-09 07:55:15 UTC

Updated at

2022-09-09 07:55:15 UTC

NP-MRD ID

NP0281519

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{3-[3-(3,4-dihydroxyphenyl)-n-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid

Description

N-{3-[3-(3,4-dihydroxyphenyl)-N-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid 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. n-{3-[3-(3,4-dihydroxyphenyl)-n-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid is found in Quercus dentata. Based on a literature review very few articles have been published on N-{3-[3-(3,4-dihydroxyphenyl)-N-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092209552D          

 46 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309092209552D          

 46 48  0  0  0  0            999 V2000
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   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   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   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  4  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 20  1  4  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
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33 31  1  4  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 35 42  1  0  0  0  0
  5 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0281519

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(O)=NCCCCN(CCCN=C(O)C=CC2=CC=C(O)C=C2)C(=O)C=CC2=CC=C(O)C(O)=C2)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H39N3O8/c1-46-32-24-27(8-15-30(32)41)10-17-34(44)36-19-2-3-21-38(35(45)18-11-26-7-14-29(40)31(42)23-26)22-4-20-37-33(43)16-9-25-5-12-28(39)13-6-25/h5-18,23-24,39-42H,2-4,19-22H2,1H3,(H,36,44)(H,37,43)

> <INCHI_KEY>
CKDZIXLGCFHXCI-UHFFFAOYSA-N

> <FORMULA>
C35H39N3O8

> <MOLECULAR_WEIGHT>
629.71

> <EXACT_MASS>
629.273715228

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
69.72043107296557

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{3-[3-(3,4-dihydroxyphenyl)-N-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid

> <JCHEM_LOGP>
4.179832413410275

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.906982214395202

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.345240755751599

> <JCHEM_PKA_STRONGEST_BASIC>
4.91892843483064

> <JCHEM_POLAR_SURFACE_AREA>
175.64

> <JCHEM_REFRACTIVITY>
180.1007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-{3-[3-(3,4-dihydroxyphenyl)-N-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -14.670  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -13.337  -1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0     -12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0      -4.001  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       2.667  -1.540   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       8.002  -1.540   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       9.336  -3.850   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337   3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.670   2.310   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.004   3.080   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.001   0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.001   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.335   3.080   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.667   4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.336  -3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -12.003  -3.850   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -13.337  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   30                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   24                                                       
CONECT   31   15   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35                                                       
CONECT   43    5   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44    3   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Value	Source
N-{3-[3-(3,4-dihydroxyphenyl)-N-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidate	Generator

Chemical Formula

C₃₅H₃₉N₃O₈

Average Mass

629.7100 Da

Monoisotopic Mass

629.27372 Da

IUPAC Name

N-{3-[3-(3,4-dihydroxyphenyl)-N-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid

Traditional Name

N-{3-[3-(3,4-dihydroxyphenyl)-N-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(O)=NCCCCN(CCCN=C(O)C=CC2=CC=C(O)C=C2)C(=O)C=CC2=CC=C(O)C(O)=C2)=CC=C1O

InChI Identifier

InChI=1S/C35H39N3O8/c1-46-32-24-27(8-15-30(32)41)10-17-34(44)36-19-2-3-21-38(35(45)18-11-26-7-14-29(40)31(42)23-26)22-4-20-37-33(43)16-9-25-5-12-28(39)13-6-25/h5-18,23-24,39-42H,2-4,19-22H2,1H3,(H,36,44)(H,37,43)

InChI Key

CKDZIXLGCFHXCI-UHFFFAOYSA-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
Quercus dentata	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

Cinnamic acid amide
Coumaric acid or derivatives
Methoxyphenol
Anisole
Catechol
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Monocyclic benzene moiety
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
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
logP	4.18	ChemAxon
pKa (Strongest Acidic)	6.35	ChemAxon
pKa (Strongest Basic)	4.92	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	175.64 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	180.1 m³·mol⁻¹	ChemAxon
Polarizability	69.72 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

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

163058505

PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for n-{3-[3-(3,4-dihydroxyphenyl)-n-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid (NP0281519)

MOL for NP0281519 (n-{3-[3-(3,4-dihydroxyphenyl)-n-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid)

3D MOL for NP0281519 (n-{3-[3-(3,4-dihydroxyphenyl)-n-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid)

3D SDF for NP0281519 (n-{3-[3-(3,4-dihydroxyphenyl)-n-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid)

3D-SDF for NP0281519 (n-{3-[3-(3,4-dihydroxyphenyl)-n-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid)

PDB for NP0281519 (n-{3-[3-(3,4-dihydroxyphenyl)-n-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid)

3D PDB for NP0281519 (n-{3-[3-(3,4-dihydroxyphenyl)-n-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid)

SMILES for NP0281519 (n-{3-[3-(3,4-dihydroxyphenyl)-n-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid)

INCHI for NP0281519 (n-{3-[3-(3,4-dihydroxyphenyl)-n-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid)

Structure for NP0281519 (n-{3-[3-(3,4-dihydroxyphenyl)-n-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid)

3D Structure for NP0281519 (n-{3-[3-(3,4-dihydroxyphenyl)-n-(4-{[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]amino}butyl)prop-2-enamido]propyl}-3-(4-hydroxyphenyl)prop-2-enimidic acid)