NP-MRD: Showing NP-Card for (E)-2,5'-dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene (NP0033024)

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Record Information

Version

2.0

Created at

2021-06-19 23:40:55 UTC

Updated at

2021-06-30 00:02:34 UTC

NP-MRD ID

NP0033024

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(E)-2,5'-dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene

Provided By

JEOL Database JEOL Logo

Description

(E)-2,5'-Dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene 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. (E)-2,5'-dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene is found in Phragmipedium longifolium and Phragmipedium sp.. (E)-2,5'-dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene was first documented in 2007 (Garo, E., et al.). Based on a literature review very few articles have been published on (E)-2,5'-Dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101403D          

 46 48  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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  Mrv1652306202101403D          

 46 48  0  0  0  0            999 V2000
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 19 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 24 44  1  0  0  0  0
  6 31  1  0  0  0  0
 17 39  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0033024

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C1=C(\C([H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2O[H])C([H])=C(O[H])C([H])=C1OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O4/c1-26-22-14-19(24)13-17(9-8-16-4-2-3-5-21(16)25)20(22)12-15-6-10-18(23)11-7-15/h2-11,13-14,23-25H,12H2,1H3/b9-8+

> <INCHI_KEY>
FDXQWJHTVRSFQK-CMDGGOBGSA-N

> <FORMULA>
C22H20O4

> <MOLECULAR_WEIGHT>
348.398

> <EXACT_MASS>
348.136159124

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
37.69870477938015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
5.336513647666667

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.458230325589678

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.880718563199165

> <JCHEM_PKA_STRONGEST_BASIC>
-4.842230658938697

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
103.6559

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.97e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.7532    0.8087   -2.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    1.4321   -1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    0.6850   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -0.6377   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -1.3243    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -2.6128    1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -0.7183    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    0.6077    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    1.2105    2.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.7684    2.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    1.3739    3.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.5524    5.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    2.0753    6.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101    2.4156    5.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    2.2372    4.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    1.7255    3.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093    1.6060    2.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    1.3280    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    2.7653    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    2.9166   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    3.7452    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    3.8956    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    3.2184   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431    3.3178   -1.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    2.4099   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    2.2626   -1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435    1.5390   -3.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    0.5244   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504   -0.0511   -2.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.1636   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -2.9712    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -1.2635    2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    2.0560    3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -0.0555    2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    1.2709    5.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    2.2064    7.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040    2.8157    6.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313    2.4990    4.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    1.5036    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    3.3341    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    3.2671   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    4.2732    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    4.5317    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390    3.8336   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    1.8939   -2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.6316   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
 14 13  2  0
  3 18  1  0
 18  8  2  0
 11 10  1  0
 18 19  1  0
 12 11  2  0
 19 20  1  0
 10  9  2  0
 20 21  2  0
 21 22  1  0
  9  8  1  0
 22 23  2  0
 11 16  1  0
 23 25  1  0
  8  7  1  0
 25 26  2  0
 26 20  1  0
 13 12  1  0
 23 24  1  0
  7  5  2  0
  3  2  1  0
 16 15  2  0
  5  6  1  0
  5  4  1  0
 16 17  1  0
 15 14  1  0
  2  1  1  0
 14 37  1  0
 13 36  1  0
 12 35  1  0
 15 38  1  0
 10 34  1  0
  9 33  1  0
  7 32  1  0
  4 30  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 25 45  1  0
 26 46  1  0
 24 44  1  0
  6 31  1  0
 17 39  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       3.753   0.809  -2.332  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.925   1.432  -1.358  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.544   0.685  -0.272  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.942  -0.638  -0.057  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.500  -1.324   1.067  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.920  -2.613   1.227  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.660  -0.718   1.990  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.248   0.608   1.794  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.360   1.210   2.798  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.893   0.768   2.986  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.819   1.374   3.952  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.424   1.552   5.287  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.312   2.075   6.231  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.610   2.416   5.856  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.020   2.237   4.537  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.129   1.726   3.594  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.609   1.606   2.317  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.693   1.328   0.659  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.248   2.765   0.420  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.192   2.917  -0.026  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.071   3.745   0.689  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.399   3.896   0.282  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.849   3.218  -0.845  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.143   3.318  -1.263  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.992   2.410  -1.579  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.664   2.263  -1.174  0.00  0.00           C+0
HETATM   27  H   UNK     0       3.943   1.539  -3.124  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.720   0.524  -1.904  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.250  -0.051  -2.787  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.595  -1.164  -0.744  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.526  -2.971   2.040  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.323  -1.264   2.867  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.761   2.056   3.350  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.292  -0.056   2.397  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.424   1.271   5.608  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.993   2.206   7.262  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.304   2.816   6.591  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.031   2.499   4.239  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.854   1.504   1.710  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.424   3.334   1.343  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.882   3.267  -0.322  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.729   4.273   1.577  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.062   4.532   0.860  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.639   3.834  -0.605  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.353   1.894  -2.463  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.001   1.632  -1.760  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3    4   18    2                                                  
CONECT    4    3    5   30                                                  
CONECT    5    7    6    4                                                  
CONECT    6    5   31                                                       
CONECT    7    8    5   32                                                  
CONECT    8   18    9    7                                                  
CONECT    9   10    8   33                                                  
CONECT   10   11    9   34                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   35                                                  
CONECT   13   14   12   36                                                  
CONECT   14   13   15   37                                                  
CONECT   15   16   14   38                                                  
CONECT   16   11   15   17                                                  
CONECT   17   16   39                                                       
CONECT   18    3    8   19                                                  
CONECT   19   18   20   40   41                                             
CONECT   20   19   21   26                                                  
CONECT   21   20   22   42                                                  
CONECT   22   21   23   43                                                  
CONECT   23   22   25   24                                                  
CONECT   24   23   44                                                       
CONECT   25   23   26   45                                                  
CONECT   26   25   20   46                                                  
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    4                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    9                                                            
CONECT   34   10                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   14                                                            
CONECT   38   15                                                            
CONECT   39   17                                                            
CONECT   40   19                                                            
CONECT   41   19                                                            
CONECT   42   21                                                            
CONECT   43   22                                                            
CONECT   44   24                                                            
CONECT   45   25                                                            
CONECT   46   26                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
    3.7532    0.8087   -2.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    1.4321   -1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    0.6850   -0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421   -0.6377   -0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4999   -1.3243    1.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9200   -2.6128    1.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6604   -0.7183    1.9904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2475    0.6077    1.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3600    1.2105    2.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931    0.7684    2.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    1.3739    3.9522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4242    1.5524    5.2870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3122    2.0753    6.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6101    2.4156    5.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0198    2.2372    4.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1291    1.7255    3.5937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6093    1.6060    2.3175 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6928    1.3280    0.6585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    2.7653    0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1923    2.9166   -0.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0714    3.7452    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3989    3.8956    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8494    3.2184   -0.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1431    3.3178   -1.2626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9915    2.4099   -1.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6641    2.2626   -1.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435    1.5390   -3.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7199    0.5244   -1.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504   -0.0511   -2.7867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5950   -1.1636   -0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5259   -2.9712    2.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -1.2635    2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7611    2.0560    3.3499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2922   -0.0555    2.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239    1.2709    5.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9926    2.2064    7.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3040    2.8157    6.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0313    2.4990    4.2387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8538    1.5036    1.7101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4238    3.3341    1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    3.2671   -0.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7294    4.2732    1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0623    4.5317    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6390    3.8336   -0.6053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3534    1.8939   -2.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.6316   -1.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0
 14 13  2  0
  3 18  1  0
 18  8  2  0
 11 10  1  0
 18 19  1  0
 12 11  2  0
 19 20  1  0
 10  9  2  0
 20 21  2  0
 21 22  1  0
  9  8  1  0
 22 23  2  0
 11 16  1  0
 23 25  1  0
  8  7  1  0
 25 26  2  0
 26 20  1  0
 13 12  1  0
 23 24  1  0
  7  5  2  0
  3  2  1  0
 16 15  2  0
  5  6  1  0
  5  4  1  0
 16 17  1  0
 15 14  1  0
  2  1  1  0
 14 37  1  0
 13 36  1  0
 12 35  1  0
 15 38  1  0
 10 34  1  0
  9 33  1  0
  7 32  1  0
  4 30  1  0
 19 40  1  0
 19 41  1  0
 21 42  1  0
 22 43  1  0
 25 45  1  0
 26 46  1  0
 24 44  1  0
  6 31  1  0
 17 39  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₄

Average Mass

348.3980 Da

Monoisotopic Mass

348.13616 Da

IUPAC Name

3-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol

Traditional Name

3-[(E)-2-(2-hydroxyphenyl)ethenyl]-4-[(4-hydroxyphenyl)methyl]-5-methoxyphenol

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C1=C(\C([H])=C(/[H])C2=C([H])C([H])=C([H])C([H])=C2O[H])C([H])=C(O[H])C([H])=C1OC([H])([H])[H]

InChI Identifier

InChI=1S/C22H20O4/c1-26-22-14-19(24)13-17(9-8-16-4-2-3-5-21(16)25)20(22)12-15-6-10-18(23)11-7-15/h2-11,13-14,23-25H,12H2,1H3/b9-8+

InChI Key

FDXQWJHTVRSFQK-CMDGGOBGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phragmipedium longifolium	LOTUS Database	35616633
Phragmipedium sp.	JEOL database	Garo, E., et al, J. Nat. Prod. 70, 968 (2007)

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
Diphenylmethane
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ether
Organooxygen compound
Hydrocarbon derivative
Organic oxygen 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	4.23	ALOGPS
logP	5.34	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	103.66 m³·mol⁻¹	ChemAxon
Polarizability	37.7 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

20567709

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16736254

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Garo, E., et al. (2007). Garo, E., et al, J. Nat. Prod. 70, 968 (2007). J. Nat. Prod..

Showing NP-Card for (E)-2,5'-dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene (NP0033024)

MOL for NP0033024 ((E)-2,5'-dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene)

3D MOL for NP0033024 ((E)-2,5'-dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene)

3D SDF for NP0033024 ((E)-2,5'-dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene)

3D-SDF for NP0033024 ((E)-2,5'-dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene)

PDB for NP0033024 ((E)-2,5'-dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene)

3D PDB for NP0033024 ((E)-2,5'-dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene)

SMILES for NP0033024 ((E)-2,5'-dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene)

INCHI for NP0033024 ((E)-2,5'-dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene)

Structure for NP0033024 ((E)-2,5'-dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene)

3D Structure for NP0033024 ((E)-2,5'-dihydroxy-2'-(4-hydroxybenzyl)-3'-methoxystilbene)