NP-MRD: Showing NP-Card for (2e)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid (NP0202251)

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Record Information

Version

2.0

Created at

2022-09-04 21:26:18 UTC

Updated at

2022-09-04 21:26:19 UTC

NP-MRD ID

NP0202251

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid

Description

(E)-N-(4-Hydroxyphenethyl)-2-[2-hydroxy-3-methoxy-5-[(E)-3-[(4-hydroxyphenethyl)amino]-3-oxo-1-propenyl]phenyl]-3-(3-methoxy-4-hydroxyphenyl)propeneamide belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. (2e)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid is found in Mesembryanthemum cordifolium. Based on a literature review very few articles have been published on (E)-N-(4-Hydroxyphenethyl)-2-[2-hydroxy-3-methoxy-5-[(E)-3-[(4-hydroxyphenethyl)amino]-3-oxo-1-propenyl]phenyl]-3-(3-methoxy-4-hydroxyphenyl)propeneamide.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042223262D          

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M  END

     RDKit          3D

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M  END


  Mrv1652309042223262D          

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    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    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
   -1.4289   -2.4750    0.0000 C   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
   -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
   -2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.4125    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
   -5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 O   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
   -4.2868    0.8250    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    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
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    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
   -3.5724   -3.7125    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
  5  6  1  0  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 30 36  1  0  0  0  0
 22 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 38 41  2  0  0  0  0
 20 41  1  0  0  0  0
 41 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>
NP0202251

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C(\C(O)=NCCC2=CC=C(O)C=C2)C2=CC(\C=C\C(O)=NCCC3=CC=C(O)C=C3)=CC(OC)=C2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C36H36N2O8/c1-45-32-21-25(7-13-31(32)41)20-30(36(44)38-18-16-24-5-11-28(40)12-6-24)29-19-26(22-33(46-2)35(29)43)8-14-34(42)37-17-15-23-3-9-27(39)10-4-23/h3-14,19-22,39-41,43H,15-18H2,1-2H3,(H,37,42)(H,38,44)/b14-8+,30-20+

> <INCHI_KEY>
DQZZXARUFSHEMN-HTBVCZDNSA-N

> <FORMULA>
C36H36N2O8

> <MOLECULAR_WEIGHT>
624.69

> <EXACT_MASS>
624.247166127

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_POLARIZABILITY>
67.31971650553889

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid

> <JCHEM_LOGP>
6.053548420805633

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
6.295952309654411

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.576754349817855

> <JCHEM_PKA_STRONGEST_BASIC>
4.372851488967237

> <JCHEM_POLAR_SURFACE_AREA>
164.56

> <JCHEM_REFRACTIVITY>
178.5803

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   10  N   UNK     0       1.334 -11.550   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.002 -16.940   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0      -4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.002   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -10.669   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.669   1.540   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -12.003   2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.336   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -6.668  -6.930   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   20                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   13                                                       
CONECT   20    7   21   41                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   37                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   30                                                       
CONECT   37   22   38                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   20   42                                                  
CONECT   42   41                                                            
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   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₃₆N₂O₈

Average Mass

624.6900 Da

Monoisotopic Mass

624.24717 Da

IUPAC Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid

Traditional Name

(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1E)-2-{[2-(4-hydroxyphenyl)ethyl]-C-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C(\C(O)=NCCC2=CC=C(O)C=C2)C2=CC(\C=C\C(O)=NCCC3=CC=C(O)C=C3)=CC(OC)=C2O)=CC=C1O

InChI Identifier

InChI=1S/C36H36N2O8/c1-45-32-21-25(7-13-31(32)41)20-30(36(44)38-18-16-24-5-11-28(40)12-6-24)29-19-26(22-33(46-2)35(29)43)8-14-34(42)37-17-15-23-3-9-27(39)10-4-23/h3-14,19-22,39-41,43H,15-18H2,1-2H3,(H,37,42)(H,38,44)/b14-8+,30-20+

InChI Key

DQZZXARUFSHEMN-HTBVCZDNSA-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
Mesembryanthemum cordifolium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Cinnamic acid amide
Cinnamic acid or derivatives
Hydroxycinnamic acid or derivatives
Methoxyphenol
Phenylacetamide
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Ether
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organonitrogen compound
Organic oxide
Organooxygen compound
Hydrocarbon derivative
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	6.05	ChemAxon
pKa (Strongest Acidic)	5.58	ChemAxon
pKa (Strongest Basic)	4.37	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	164.56 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	178.58 m³·mol⁻¹	ChemAxon
Polarizability	67.32 Å³	ChemAxon
Number of Rings	4	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

9687675

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11512882

PDB ID

Not Available

ChEBI ID

Not Available

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Showing NP-Card for (2e)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid (NP0202251)

MOL for NP0202251 ((2e)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

3D MOL for NP0202251 ((2e)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

3D SDF for NP0202251 ((2e)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

3D-SDF for NP0202251 ((2e)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

PDB for NP0202251 ((2e)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

3D PDB for NP0202251 ((2e)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

SMILES for NP0202251 ((2e)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

INCHI for NP0202251 ((2e)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

Structure for NP0202251 ((2e)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)

3D Structure for NP0202251 ((2e)-3-(4-hydroxy-3-methoxyphenyl)-2-{2-hydroxy-5-[(1e)-2-{[2-(4-hydroxyphenyl)ethyl]-c-hydroxycarbonimidoyl}eth-1-en-1-yl]-3-methoxyphenyl}-n-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidic acid)