NP-MRD: Showing NP-Card for 1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-pr+ (NP0029673)

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Record Information

Version

2.0

Created at

2021-06-19 21:14:22 UTC

Updated at

2021-06-29 23:57:12 UTC

NP-MRD ID

NP0029673

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-pr+

Provided By

JEOL Database JEOL Logo

Description

1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-pr+ is found in Acorus gramineus, Berberis koreana, Euonymus alatus and Pinus sylvestris L. 1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-pr+ was first documented in 2006 (Sinkkonen, J., et al.). Based on a literature review very few articles have been published on CHEBI:69672.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123143D          

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    0.5415    3.4038    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158    0.9887    3.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    1.3163    4.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    2.4577    4.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.0283    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -3.3631    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -2.2834    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   -1.7841    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -2.7727   -5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   -2.9658   -5.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9203   -0.4750   -4.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0  0  0  0
  2  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
 26  3  2  0  0  0  0
 11 12  1  0  0  0  0
  6  8  1  0  0  0  0
 12 21  2  0  0  0  0
 21 20  1  0  0  0  0
  8  9  1  0  0  0  0
 20 15  2  0  0  0  0
  3  4  1  0  0  0  0
 15 14  1  0  0  0  0
  8 11  1  0  0  0  0
 14 13  2  0  0  0  0
 13 12  1  0  0  0  0
 25 26  1  0  0  0  0
 15 16  1  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
  4  5  2  0  0  0  0
 17 18  1  0  0  0  0
 26 27  1  0  0  0  0
 18 19  1  0  0  0  0
  5 24  1  0  0  0  0
 21 22  1  0  0  0  0
  3  2  1  0  0  0  0
 22 23  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
  4 31  1  0  0  0  0
  6 32  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 27 53  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  7 33  1  0  0  0  0
 20 47  1  0  0  0  0
 14 39  1  0  0  0  0
 13 38  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 46  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029673

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])[C@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20-/m1/s1

> <INCHI_KEY>
DBIKJXXBCAHHMC-WOJBJXKFSA-N

> <FORMULA>
C20H26O7

> <MOLECULAR_WEIGHT>
378.421

> <EXACT_MASS>
378.167853177

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.037557491733864

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.6263500333333336

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.440997425319662

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908705385803174

> <JCHEM_PKA_STRONGEST_BASIC>
-2.377415996735257

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
100.13800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -5.1789    2.0588   -2.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445    0.8814   -3.3699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6868   -0.0114   -3.7777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121    0.0983   -3.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4297   -0.8933   -4.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9404   -0.7899   -3.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5225    0.5225   -4.1962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -1.0362   -2.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -2.4977   -1.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4480   -2.7265   -0.5470 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964   -0.7953   -2.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2492    0.0396   -1.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8694    1.3828   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    2.2276   -0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    1.7404    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279    2.6556    1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4119    2.9722    2.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    1.7600    3.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    2.1626    4.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4842    0.3906    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0730   -0.4644   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755   -1.8005   -0.2647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095   -2.3143    0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -1.9961   -4.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3245   -2.1138   -4.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1738   -1.1266   -4.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5173   -1.2667   -4.6882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0509    2.6756   -2.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6762    1.8164   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5276    2.6429   -3.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8898    0.9515   -3.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007   -1.4851   -4.4461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    0.5330   -4.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843   -0.3684   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8444   -2.7640   -2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1896   -3.1849   -2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014   -2.5045   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575    1.7845   -2.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    3.2723   -0.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    2.2252    2.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912    3.5919    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    3.7500    3.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5415    3.4038    2.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5158    0.9887    3.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    1.3163    4.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7734    2.4577    4.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056    0.0283    1.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -3.3631    0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992   -2.2834    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658   -1.7841    0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2938   -2.7727   -5.1195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7307   -2.9658   -5.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9203   -0.4750   -4.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  2  0
  2  1  1  0
  5  6  1  0
  6  7  1  0
 26  3  2  0
 11 12  1  0
  6  8  1  0
 12 21  2  0
 21 20  1  0
  8  9  1  0
 20 15  2  0
  3  4  1  0
 15 14  1  0
  8 11  1  0
 14 13  2  0
 13 12  1  0
 25 26  1  0
 15 16  1  0
  9 10  1  0
 16 17  1  0
  4  5  2  0
 17 18  1  0
 26 27  1  0
 18 19  1  0
  5 24  1  0
 21 22  1  0
  3  2  1  0
 22 23  1  0
 24 51  1  0
 25 52  1  0
  4 31  1  0
  6 32  1  0
  8 34  1  0
  9 35  1  0
  9 36  1  0
 10 37  1  0
 27 53  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  7 33  1  0
 20 47  1  0
 14 39  1  0
 13 38  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 19 46  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -5.179   2.059  -2.720  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.644   0.881  -3.370  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.687  -0.011  -3.778  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.312   0.098  -3.565  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.430  -0.893  -4.039  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.940  -0.790  -3.791  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.523   0.523  -4.196  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.533  -1.036  -2.318  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.790  -2.498  -1.914  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.448  -2.727  -0.547  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.896  -0.795  -2.232  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.249   0.040  -1.198  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.869   1.383  -1.207  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.285   2.228  -0.178  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.093   1.740   0.857  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.528   2.656   1.976  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.412   2.972   2.973  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.974   1.760   3.786  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.023   2.163   4.764  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.484   0.391   0.847  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.073  -0.464  -0.180  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.376  -1.801  -0.265  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.309  -2.314   0.678  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.952  -1.996  -4.736  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.324  -2.114  -4.947  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.174  -1.127  -4.467  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.517  -1.267  -4.688  0.00  0.00           O+0
HETATM   28  H   UNK     0      -6.051   2.676  -2.483  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.676   1.816  -1.778  0.00  0.00           H+0
HETATM   30  H   UNK     0      -4.528   2.643  -3.379  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.890   0.952  -3.043  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.401  -1.485  -4.446  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.445   0.533  -4.069  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.084  -0.368  -1.642  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.844  -2.764  -2.027  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.190  -3.185  -2.519  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.501  -2.505  -0.463  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.258   1.785  -2.009  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.981   3.272  -0.194  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.388   2.225   2.504  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.891   3.592   1.533  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.763   3.750   3.663  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.542   3.404   2.463  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.516   0.989   3.160  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.826   1.316   4.311  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.773   2.458   4.290  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.106   0.028   1.660  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.494  -3.363   0.426  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.899  -2.283   1.692  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.266  -1.784   0.619  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.294  -2.773  -5.120  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.731  -2.966  -5.484  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.920  -0.475  -4.282  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3                                                       
CONECT    3   26    4    2                                                  
CONECT    4    3    5   31                                                  
CONECT    5    6    4   24                                                  
CONECT    6    5    7    8   32                                             
CONECT    7    6   33                                                       
CONECT    8    6    9   11   34                                             
CONECT    9    8   10   35   36                                             
CONECT   10    9   37                                                       
CONECT   11   12    8                                                       
CONECT   12   11   21   13                                                  
CONECT   13   14   12   38                                                  
CONECT   14   15   13   39                                                  
CONECT   15   20   14   16                                                  
CONECT   16   15   17   40   41                                             
CONECT   17   16   18   42   43                                             
CONECT   18   17   19   44   45                                             
CONECT   19   18   46                                                       
CONECT   20   21   15   47                                                  
CONECT   21   12   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   48   49   50                                             
CONECT   24   25    5   51                                                  
CONECT   25   24   26   52                                                  
CONECT   26    3   25   27                                                  
CONECT   27   26   53                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    6                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    9                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   19                                                            
CONECT   47   20                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   27                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

RDKit          3D

53 54  0  0  0  0  0  0  0  0999 V2000
   -5.1789    2.0588   -2.7205 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₆O₇

Average Mass

378.4210 Da

Monoisotopic Mass

378.16785 Da

IUPAC Name

(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

Traditional Name

(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])[C@@]([H])(O[H])[C@]([H])(OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])O[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C20H26O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h5-8,10-11,19-24H,3-4,9,12H2,1-2H3/t19-,20-/m1/s1

InChI Key

DBIKJXXBCAHHMC-WOJBJXKFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6 + D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6 + D₂O, 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
Acorus gramineus	LOTUS Database	35616633
Berberis koreana	LOTUS Database	35616633
Euonymus alatus	LOTUS Database	35616633
Pinus sylvestris	JEOL database	Sinkkonen, J., et al, Magn. Reson. Chem. 44, 633(2006)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Norlignan skeleton
Neolignan skeleton
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Secondary alcohol
Ether
Aromatic alcohol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Primary alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenylpropanoid (CHEBI:69672 )

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	1.82	ALOGPS
logP	1.63	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-2.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	108.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	100.14 m³·mol⁻¹	ChemAxon
Polarizability	40.04 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

10407099

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13893598

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sinkkonen, J., et al. (2006). Sinkkonen, J., et al, Magn. Reson. Chem. 44, 633(2006). Mag. Reson. Chem..

Showing NP-Card for 1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-pr+ (NP0029673)

MOL for NP0029673 (1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-pr+)

3D MOL for NP0029673 (1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-pr+)

3D SDF for NP0029673 (1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-pr+)

3D-SDF for NP0029673 (1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-pr+)

PDB for NP0029673 (1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-pr+)

3D PDB for NP0029673 (1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-pr+)

SMILES for NP0029673 (1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-pr+)

INCHI for NP0029673 (1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-pr+)

Structure for NP0029673 (1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-pr+)

3D Structure for NP0029673 (1-(4-hydroxy-3-methoxyphenyl)-2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]-pr+)