NP-MRD: Showing NP-Card for (E)-3-{(2,3-trans)-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-2,3-dihy+ (NP0037172)

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Record Information

Version

2.0

Created at

2021-06-20 20:09:25 UTC

Updated at

2021-06-30 00:09:13 UTC

NP-MRD ID

NP0037172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(E)-3-{(2,3-trans)-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-2,3-dihy+

Provided By

JEOL Database JEOL Logo

Description

CHEMBL2331613 belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. (E)-3-{(2,3-trans)-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-2,3-dihy+ is found in Lycium chinense. (E)-3-{(2,3-trans)-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-2,3-dihy+ was first documented in 2013 (Zhang, J. -X., et al.). Based on a literature review very few articles have been published on CHEMBL2331613.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122093D          

 62 65  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122093D          

 62 65  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0037172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C2=C(O[C@]([H])(C3=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C3[H])[C@]([H])(O2)C([H])([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H27NO7/c1-33-23-15-19(6-9-21(23)31)27-25(16-29)34-24-14-18(4-10-22(24)35-27)5-11-26(32)28-13-12-17-2-7-20(30)8-3-17/h2-11,14-15,25,27,29-31H,12-13,16H2,1H3,(H,28,32)/b11-5+/t25-,27-/m1/s1

> <INCHI_KEY>
SUSRJKSSWXDFKP-WSHYROQVSA-N

> <FORMULA>
C27H27NO7

> <MOLECULAR_WEIGHT>
477.513

> <EXACT_MASS>
477.178752213

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
51.71248219732185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.4681898959999993

> <ALOGPS_LOGS>
-5.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.052659705517916

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.360052368222503

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3880144097791999

> <JCHEM_POLAR_SURFACE_AREA>
117.48000000000002

> <JCHEM_REFRACTIVITY>
130.77410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 65  0  0  0  0  0  0  0  0999 V2000
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 32 60  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      -4.688  -5.458  -6.238  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.908  -4.198  -6.861  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.607  -3.086  -6.116  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.060  -3.076  -4.833  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.805  -1.859  -4.170  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.241  -1.873  -2.759  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.207  -0.868  -2.701  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.805  -0.609  -1.419  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.619   0.103  -1.268  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.133   0.389   0.011  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.827  -0.044   1.150  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.365   0.252   2.512  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.925   0.254   2.884  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.281   0.552   4.294  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.445   0.783   5.157  0.00  0.00           O+0
HETATM   16  N   UNK     0       2.635   0.555   4.511  0.00  0.00           N+0
HETATM   17  C   UNK     0       3.199   0.863   5.812  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.284   2.369   6.082  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.194   3.087   5.111  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.587   3.017   5.255  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.422   3.664   4.343  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.869   4.381   3.290  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.723   4.999   2.424  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.490   4.463   3.129  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.654   3.814   4.040  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.036  -0.734   0.984  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.526  -1.006  -0.294  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.717  -1.676  -0.365  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.309  -1.597  -1.683  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.453  -2.617  -1.689  0.00  0.00           C+0
HETATM   31  O   UNK     0      -4.955  -3.946  -1.528  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.111  -0.650  -4.819  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.652  -0.653  -6.103  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.894  -1.865  -6.736  0.00  0.00           C+0
HETATM   35  O   UNK     0      -5.430  -1.841  -7.995  0.00  0.00           O+0
HETATM   36  H   UNK     0      -4.997  -6.237  -6.942  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.626  -5.610  -6.020  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.299  -5.565  -5.335  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.831  -4.004  -4.315  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.743  -2.836  -2.574  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.069   0.433  -2.146  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.787   0.960   0.102  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.144   0.455   3.246  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.725   0.029   2.192  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.279   0.410   3.745  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.579   0.389   6.582  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.191   0.401   5.849  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.656   2.536   7.101  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.283   2.817   6.049  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.030   2.462   6.078  0.00  0.00           H+0
HETATM   51  H   UNK     0       7.501   3.611   4.456  0.00  0.00           H+0
HETATM   52  H   UNK     0       6.199   5.498   1.777  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.049   5.022   2.310  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.575   3.877   3.912  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.607  -1.061   1.850  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.731  -0.589  -1.795  0.00  0.00           H+0
HETATM   57  H   UNK     0      -6.140  -2.426  -0.857  0.00  0.00           H+0
HETATM   58  H   UNK     0      -6.031  -2.576  -2.617  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.503  -3.961  -0.663  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.920   0.303  -4.329  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.883   0.280  -6.608  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.510  -2.781  -8.249  0.00  0.00           H+0
CONECT    1    2   36   37   38                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   34                                                  
CONECT    4    3    5   39                                                  
CONECT    5    4   32    6                                                  
CONECT    6   29    7    5   40                                             
CONECT    7    8    6                                                       
CONECT    8    7   27    9                                                  
CONECT    9    8   10   41                                                  
CONECT   10    9   11   42                                                  
CONECT   11   12   10   26                                                  
CONECT   12   11   13   43                                                  
CONECT   13   12   14   44                                                  
CONECT   14   13   16   15                                                  
CONECT   15   14                                                            
CONECT   16   14   17   45                                                  
CONECT   17   16   18   46   47                                             
CONECT   18   17   19   48   49                                             
CONECT   19   18   20   25                                                  
CONECT   20   19   21   50                                                  
CONECT   21   20   22   51                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22   52                                                       
CONECT   24   22   25   53                                                  
CONECT   25   24   19   54                                                  
CONECT   26   11   27   55                                                  
CONECT   27   28    8   26                                                  
CONECT   28   27   29                                                       
CONECT   29   30    6   28   56                                             
CONECT   30   29   31   57   58                                             
CONECT   31   30   59                                                       
CONECT   32    5   33   60                                                  
CONECT   33   32   34   61                                                  
CONECT   34   35    3   33                                                  
CONECT   35   34   62                                                       
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    4                                                            
CONECT   40    6                                                            
CONECT   41    9                                                            
CONECT   42   10                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   18                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   26                                                            
CONECT   56   29                                                            
CONECT   57   30                                                            
CONECT   58   30                                                            
CONECT   59   31                                                            
CONECT   60   32                                                            
CONECT   61   33                                                            
CONECT   62   35                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  130    0
END

RDKit          3D

62 65  0  0  0  0  0  0  0  0999 V2000
   -4.6883   -5.4585   -6.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -4.1977   -6.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6073   -3.0860   -6.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0598   -3.0765   -4.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8050   -1.8588   -4.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408   -1.8728   -2.7586 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2067   -0.8684   -2.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8053   -0.6090   -1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188    0.1030   -1.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1332    0.3885    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.0440    1.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3646    0.2522    2.5119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9247    0.2542    2.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813    0.5518    4.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4449    0.7825    5.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6353    0.5551    4.5107 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991    0.8632    5.8122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2838    2.3691    6.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1938    3.0869    5.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5866    3.0170    5.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4221    3.6636    4.3429 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8689    4.3812    3.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7226    4.9986    2.4242 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    4.4629    3.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    3.8138    4.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360   -0.7337    0.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5259   -1.0060   -0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174   -1.6760   -0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089   -1.5968   -1.6827 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4534   -2.6166   -1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9555   -3.9464   -1.5283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -0.6501   -4.8185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6525   -0.6532   -6.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8936   -1.8648   -6.7356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4295   -1.8407   -7.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9974   -6.2367   -6.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261   -5.6099   -6.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2987   -5.5653   -5.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310   -4.0041   -4.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -2.8355   -2.5744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0686    0.4328   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7873    0.9597    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438    0.4550    3.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0285    2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2790    0.4103    3.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    0.3892    6.5819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1914    0.4007    5.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    2.5356    7.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2826    2.8167    6.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0302    2.4620    6.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5011    3.6112    4.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    5.4977    1.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    5.0220    2.3099 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5747    3.8768    3.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6065   -1.0612    1.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7311   -0.5886   -1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1404   -2.4259   -0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0308   -2.5757   -2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5025   -3.9612   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9198    0.3029   -4.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8832    0.2800   -6.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5102   -2.7805   -8.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
 34 35  1  0
  3  4  2  0
  3  2  1  0
 29 30  1  0
  6 29  1  0
 30 31  1  0
  7  8  1  0
 11 12  1  0
 27 28  1  0
 12 13  2  0
 28 29  1  0
 13 14  1  0
  4  5  1  0
 14 16  1  0
  5 32  2  0
 16 17  1  0
 27  8  2  0
 17 18  1  0
 32 33  1  0
 14 15  2  0
  8  9  1  0
 18 19  1  0
 34  3  1  0
 19 20  2  0
  9 10  2  0
 20 21  1  0
 21 22  2  0
 10 11  1  0
 22 24  1  0
  6  7  1  0
 24 25  2  0
 25 19  1  0
 11 26  2  0
 22 23  1  0
 26 27  1  0
  2  1  1  0
 33 34  2  0
  6  5  1  0
 33 61  1  0
  4 39  1  0
  6 40  1  1
 29 56  1  6
  9 41  1  0
 10 42  1  0
 26 55  1  0
 35 62  1  0
 30 57  1  0
 30 58  1  0
 31 59  1  0
 12 43  1  0
 13 44  1  0
 16 45  1  0
 17 46  1  0
 17 47  1  0
 18 48  1  0
 18 49  1  0
 20 50  1  0
 21 51  1  0
 24 53  1  0
 25 54  1  0
 23 52  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
 32 60  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₂₇NO₇

Average Mass

477.5130 Da

Monoisotopic Mass

477.17875 Da

IUPAC Name

(2E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

Traditional Name

(2E)-3-[(2R,3R)-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])C([H])([H])N([H])C(=O)C(\[H])=C(/[H])C1=C([H])C2=C(O[C@]([H])(C3=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C3[H])[C@]([H])(O2)C([H])([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C27H27NO7/c1-33-23-15-19(6-9-21(23)31)27-25(16-29)34-24-14-18(4-10-22(24)35-27)5-11-26(32)28-13-12-17-2-7-20(30)8-3-17/h2-11,14-15,25,27,29-31H,12-13,16H2,1H3,(H,28,32)/b11-5+/t25-,27-/m1/s1

InChI Key

SUSRJKSSWXDFKP-WSHYROQVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Lycium chinense	JEOL database	Zhang, J. -X., et al, J. Nat. Prod. 76, 51 (2013)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Phenylbenzodioxanes

Direct Parent

Phenylbenzo-1,4-dioxanes

Alternative Parents

Substituents

2-phenylbenzo-1,4-dioxane
Cinnamic acid amide
Cinnamic acid or derivatives
Benzo-1,4-dioxane
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Para-dioxin
Carboxamide group
Secondary carboxylic acid amide
Ether
Oxacycle
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Alcohol
Organic oxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.07	ALOGPS
logP	3.47	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	9.36	ChemAxon
pKa (Strongest Basic)	-0.39	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	117.48 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	130.77 m³·mol⁻¹	ChemAxon
Polarizability	51.71 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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

28536081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71524305

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang, J. -X., et al. (2013). Zhang, J. -X., et al, J. Nat. Prod. 76, 51 (2013). J. Nat. Prod..

Showing NP-Card for (E)-3-{(2,3-trans)-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-2,3-dihy+ (NP0037172)

MOL for NP0037172 ((E)-3-{(2,3-trans)-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-2,3-dihy+)

3D MOL for NP0037172 ((E)-3-{(2,3-trans)-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-2,3-dihy+)

3D SDF for NP0037172 ((E)-3-{(2,3-trans)-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-2,3-dihy+)

3D-SDF for NP0037172 ((E)-3-{(2,3-trans)-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-2,3-dihy+)

PDB for NP0037172 ((E)-3-{(2,3-trans)-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-2,3-dihy+)

3D PDB for NP0037172 ((E)-3-{(2,3-trans)-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-2,3-dihy+)

SMILES for NP0037172 ((E)-3-{(2,3-trans)-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-2,3-dihy+)

INCHI for NP0037172 ((E)-3-{(2,3-trans)-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-2,3-dihy+)

Structure for NP0037172 ((E)-3-{(2,3-trans)-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-2,3-dihy+)

3D Structure for NP0037172 ((E)-3-{(2,3-trans)-2-(4-hydroxy-3-methoxyphenyl)-3-hydroxymethyl-2,3-dihy+)