NP-MRD: Showing NP-Card for Pinoresinol diglucoside (NP0137773)

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Record Information

Version

2.0

Created at

2022-05-31 16:32:57 UTC

Updated at

2022-05-31 16:32:57 UTC

NP-MRD ID

NP0137773

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pinoresinol diglucoside

Description

Pinoresinol diglucoside belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones. Pinoresinol diglucoside is found in Centaurea montana, Clematis stans, Eleutherococcus senticosus, Forsythia suspensa, Lawsonia inermis, Linum usitatissimum, Mallotus macrostachyus and Selaginella sinensis. Pinoresinol diglucoside was first documented in 2021 (PMID: 34579466). Based on a literature review a small amount of articles have been published on Pinoresinol diglucoside (PMID: 35469160) (PMID: 34810131) (PMID: 34546621) (PMID: 34434107).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305312218322D          

 62 67  0  0  1  0            999 V2000
    0.7846   -1.9049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 14 13  1  0
 13 12  2  0
 33  9  1  0
 12 11  1  0
 10  9  1  0
 25 16  1  0
 34  5  1  0
 47 38  1  0
  9 56  1  1
  8 54  1  0
  8 55  1  0
  6 53  1  6
  4 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
 38 80  1  1
 40 81  1  6
 41 82  1  0
 41 83  1  0
 42 84  1  0
 43 85  1  6
 44 86  1  0
 45 87  1  6
 46 88  1  0
 47 89  1  6
 48 90  1  0
 35 79  1  0
 34 78  1  0
 33 77  1  1
 32 75  1  0
 32 76  1  0
 10 57  1  6
 30 74  1  0
 29 71  1  0
 29 72  1  0
 29 73  1  0
 16 60  1  6
 18 61  1  1
 19 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  1
 22 66  1  0
 23 67  1  6
 24 68  1  0
 25 69  1  6
 26 70  1  0
 13 59  1  0
 12 58  1  0
M  END


  Mrv1652305312218322D          

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    1.5692   -1.3349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6312   -2.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6931   -3.2472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9480   -4.0318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   -3.6887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5890   -4.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0370   -5.0865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7820   -4.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919   -5.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7399   -6.4842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1878   -7.0973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -7.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8018   -7.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9329   -6.3126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1259   -6.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3809   -6.9257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6780   -5.5280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4230   -4.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -5.3565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300   -4.9149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4849   -5.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9751   -4.1303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5271   -3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  6  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  6  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  6  0  0  0
 21 23  1  1  0  0  0
 21 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  6  0  0  0
 24 27  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  6  0  0  0
 12 30  1  0  0  0  0
 30 31  2  0  0  0  0
  7 31  1  0  0  0  0
  5 32  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  6  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 43 44  1  0  0  0  0
 45 44  1  6  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  6  0  0  0
 50 51  1  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  1  0  0  0
 52 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  6  0  0  0
 55 58  1  0  0  0  0
 45 58  1  0  0  0  0
 58 59  1  6  0  0  0
 58 60  1  6  0  0  0
 43 61  1  0  0  0  0
 61 62  2  0  0  0  0
 38 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137773

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]12CO[C@]([H])(C3=CC(OC)=C(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C3)[C@@]1([H])CO[C@]2([H])C1=CC(OC)=C(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1

> <INCHI_KEY>
ZJSJQWDXAYNLNS-FUPWJLLWSA-N

> <FORMULA>
C32H42O16

> <MOLECULAR_WEIGHT>
682.672

> <EXACT_MASS>
682.247285272

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
68.94126835827419

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1S,3aR,4S,6aR)-4-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-2.258376639333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421199260777517

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.89898490401655

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092354907191

> <JCHEM_POLAR_SURFACE_AREA>
235.67999999999995

> <JCHEM_REFRACTIVITY>
159.389

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(1S,3aR,4S,6aR)-4-(3-methoxy-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  H   UNK     0       1.465  -3.556   0.000  0.00  0.00           H+0
HETATM    2  C   UNK     0       1.465  -2.016   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -2.492   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.905  -1.246   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    6  H   UNK     0       1.089   1.089   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0      -0.476   1.465   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.982   1.785   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.458   3.249   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.964   3.570   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.440   5.034   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.428   4.394   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.904   5.859   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.873   7.003   0.000  0.00  0.00           C+0
HETATM   15  H   UNK     0      -0.397   5.538   0.000  0.00  0.00           H+0
HETATM   16  O   UNK     0      -1.349   8.468   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.319   9.612   0.000  0.00  0.00           C+0
HETATM   18  H   UNK     0       0.712  10.756   0.000  0.00  0.00           H+0
HETATM   19  C   UNK     0      -0.794  11.077   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.236  12.221   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.188   9.292   0.000  0.00  0.00           C+0
HETATM   22  H   UNK     0       2.694   8.972   0.000  0.00  0.00           H+0
HETATM   23  O   UNK     0       2.218  10.436   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.664   7.827   0.000  0.00  0.00           C+0
HETATM   25  H   UNK     0       2.140   6.363   0.000  0.00  0.00           H+0
HETATM   26  O   UNK     0       3.170   7.507   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.633   6.683   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0       0.157   8.147   0.000  0.00  0.00           H+0
HETATM   29  O   UNK     0       1.109   5.218   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.079   4.074   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.555   2.609   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.465  -0.476   0.000  0.00  0.00           C+0
HETATM   33  H   UNK     0       2.711  -1.381   0.000  0.00  0.00           H+0
HETATM   34  C   UNK     0       2.929  -0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.834  -1.246   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.929  -2.492   0.000  0.00  0.00           C+0
HETATM   37  H   UNK     0       4.450  -2.733   0.000  0.00  0.00           H+0
HETATM   38  C   UNK     0       3.405  -3.956   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.911  -4.277   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.387  -5.741   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.894  -6.061   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.370  -7.526   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.357  -6.886   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       4.833  -8.350   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       3.802  -9.495   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0       3.326  -8.030   0.000  0.00  0.00           H+0
HETATM   47  O   UNK     0       4.278 -10.959   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       3.248 -12.104   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       2.217 -13.248   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0       3.724 -13.568   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       5.230 -13.889   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       1.741 -11.784   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0       0.235 -11.463   0.000  0.00  0.00           H+0
HETATM   54  O   UNK     0       0.711 -12.928   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       1.266 -10.319   0.000  0.00  0.00           C+0
HETATM   56  H   UNK     0       0.790  -8.854   0.000  0.00  0.00           H+0
HETATM   57  O   UNK     0      -0.241  -9.999   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       2.296  -9.175   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0       2.772 -10.639   0.000  0.00  0.00           H+0
HETATM   60  O   UNK     0       1.820  -7.710   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.851  -6.565   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       2.375  -5.101   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   32   36                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7   32                                             
CONECT    6    5                                                            
CONECT    7    5    8   31                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16   27                                             
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   19   21                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19                                                            
CONECT   21   17   22   23   24                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   21   25   26   27                                             
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   24   14   28   29                                             
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   12   31                                                       
CONECT   31   30    7                                                       
CONECT   32    5    2   33   34                                             
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    2   37   38                                             
CONECT   37   36                                                            
CONECT   38   36   39   62                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44   61                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47   58                                             
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   50   52                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50                                                            
CONECT   52   48   53   54   55                                             
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   52   56   57   58                                             
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   55   45   59   60                                             
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   43   62                                                       
CONECT   62   61   38                                                       
MASTER        0    0    0    0    0    0    0    0   62    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₂O₁₆

Average Mass

682.6720 Da

Monoisotopic Mass

682.24729 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

63902-38-5

SMILES

[H][C@]12CO[C@]([H])(C3=CC(OC)=C(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]4([H])O)C=C3)[C@@]1([H])CO[C@]2([H])C1=CC(OC)=C(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)C=C1

InChI Identifier

InChI=1S/C32H42O16/c1-41-19-7-13(3-5-17(19)45-31-27(39)25(37)23(35)21(9-33)47-31)29-15-11-44-30(16(15)12-43-29)14-4-6-18(20(8-14)42-2)46-32-28(40)26(38)24(36)22(10-34)48-32/h3-8,15-16,21-40H,9-12H2,1-2H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+/m0/s1

InChI Key

ZJSJQWDXAYNLNS-FUPWJLLWSA-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
Centaurea montana	LOTUS Database	35616633
Clematis stans	LOTUS Database	35616633
Eleutherococcus senticosus	LOTUS Database	35616633
Forsythia suspensa	LOTUS Database	35616633
Lawsonia inermis	LOTUS Database	35616633
Linum usitatissimum	LOTUS Database	35616633
Mallotus macrostachyus	LOTUS Database	35616633
Selaginella sinensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignan glycosides. These are aromatic polycyclic compounds containing a carbohydrate component glycosidically linked to a lignan moiety. They include 1-aryltetralin lactones.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Lignan glycosides

Sub Class

Not Available

Direct Parent

Lignan glycosides

Alternative Parents

Substituents

Lignan glycoside
Furanoid lignan
Furofuran lignan skeleton
Phenolic glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Glycosyl compound
O-glycosyl compound
Furofuran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Oxane
Monosaccharide
Fatty acyl
Monocyclic benzene moiety
Benzenoid
Tetrahydrofuran
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Primary alcohol
Organooxygen compound
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

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

151834

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

174003

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lou H, Zhang Y, Fang J, Jin Y: Network Pharmacology-Based Prediction and Verification of the Potential Targets of Pinoresinol Diglucoside for OA Treatment. Evid Based Complement Alternat Med. 2022 Apr 16;2022:9733742. doi: 10.1155/2022/9733742. eCollection 2022. [PubMed:35469160 ]
Lee JH, Wei YJ, Zhou ZY, Hou YM, Wang CL, Wang LB, Wu HJ, Zhang Y, Dai WW: Efficacy of the herbal pair, Radix Achyranthis Bidentatae and Eucommiae Cortex, in preventing glucocorticoid-induced osteoporosis in the zebrafish model. J Integr Med. 2022 Jan;20(1):83-90. doi: 10.1016/j.joim.2021.11.003. Epub 2021 Nov 7. [PubMed:34810131 ]
Ouyang D, Wang LC, Tang T, Feng H: Genomic-Wide Identification and Characterization of the Uridine Diphosphate Glycosyltransferase Family in Eucommia ulmoides Oliver. Plants (Basel). 2021 Sep 17;10(9). pii: plants10091934. doi: 10.3390/plants10091934. [PubMed:34579466 ]
Zhang Y, Lei Y, Yao X, Yi J, Feng G: Pinoresinol diglucoside alleviates ischemia/reperfusion-induced brain injury by modulating neuroinflammation and oxidative stress. Chem Biol Drug Des. 2021 Dec;98(6):986-996. doi: 10.1111/cbdd.13956. Epub 2021 Oct 3. [PubMed:34546621 ]
Pu Y, Cai Y, Zhang Q, Hou T, Zhang T, Zhang T, Wang B: Comparison of Pinoresinol and its Diglucoside on their ADME Properties and Vasorelaxant Effects on Phenylephrine-Induced Model. Front Pharmacol. 2021 Aug 9;12:695530. doi: 10.3389/fphar.2021.695530. eCollection 2021. [PubMed:34434107 ]

Showing NP-Card for Pinoresinol diglucoside (NP0137773)

MOL for NP0137773 (Pinoresinol diglucoside)

3D MOL for NP0137773 (Pinoresinol diglucoside)

3D SDF for NP0137773 (Pinoresinol diglucoside)

3D-SDF for NP0137773 (Pinoresinol diglucoside)

PDB for NP0137773 (Pinoresinol diglucoside)

3D PDB for NP0137773 (Pinoresinol diglucoside)

SMILES for NP0137773 (Pinoresinol diglucoside)

INCHI for NP0137773 (Pinoresinol diglucoside)

Structure for NP0137773 (Pinoresinol diglucoside)

3D Structure for NP0137773 (Pinoresinol diglucoside)