NP-MRD: Showing NP-Card for bis-5,5'-nortrachelogenin (NP0028813)

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Record Information

Version

2.0

Created at

2021-06-19 20:36:04 UTC

Updated at

2021-06-29 23:55:49 UTC

NP-MRD ID

NP0028813

Secondary Accession Numbers

None

Natural Product Identification

Common Name

bis-5,5'-nortrachelogenin

Provided By

JEOL Database JEOL Logo

Description

bis-5,5'-nortrachelogenin is found in Wikstroemia indica. bis-5,5'-nortrachelogenin was first documented in 2005 (PMID: 16205001). Based on a literature review very few articles have been published on Bis-5,5'-nortrachelogenin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122363D          

 96101  0  0  0  0            999 V2000
    5.9688    2.0481    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    2.1017   -0.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    0.9053   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -0.3636   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -1.5133   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -2.8909   -0.1717 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0715   -3.2813    1.2771 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0302   -2.6776    2.2869 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9022   -3.4850    3.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916   -4.7348    3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -5.6886    3.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -4.7728    1.5910 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.0088   -5.6615    1.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.1624   -6.0285    5.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
    5.9688    2.0481    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    2.1017   -0.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    0.9053   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -0.3636   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4916   -4.7348    3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -5.6886    3.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -4.7728    1.5910 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3813   -5.2940    0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122363D          

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  1 55  1  0  0  0  0
  1 56  1  0  0  0  0
  1 57  1  0  0  0  0
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 42 85  1  0  0  0  0
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 39 83  1  0  0  0  0
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 49 92  1  0  0  0  0
 47 89  1  0  0  0  0
 47 90  1  0  0  0  0
 47 91  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028813

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])C([H])([H])OC(=O)[C@@]1(O[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C(=C1[H])C1=C([H])C(=C([H])C(OC([H])([H])[H])=C1O[H])C([H])([H])[C@]1([H])C([H])([H])OC(=O)[C@@]1(O[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O14/c1-49-31-13-21(5-7-29(31)41)9-25-19-53-38(46)40(25,48)18-24-12-28(36(44)34(16-24)52-4)27-11-23(15-33(51-3)35(27)43)10-26-20-54-37(45)39(26,47)17-22-6-8-30(42)32(14-22)50-2/h5-8,11-16,25-26,41-44,47-48H,9-10,17-20H2,1-4H3/t25-,26-,39-,40-/m1/s1

> <INCHI_KEY>
OZEQMDWNDRLWKD-CQYVORAFSA-N

> <FORMULA>
C40H42O14

> <MOLECULAR_WEIGHT>
746.762

> <EXACT_MASS>
746.257456032

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
75.01078721621823

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-3-[(2',6-dihydroxy-5'-{[(3R,4R)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-3',5-dimethoxy-[1,1'-biphenyl]-3-yl)methyl]-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
4.533992855999999

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.589912660347386

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.040254898058967

> <JCHEM_PKA_STRONGEST_BASIC>
-4.11121135956848

> <JCHEM_POLAR_SURFACE_AREA>
210.89999999999995

> <JCHEM_REFRACTIVITY>
193.25739999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3-[(2',6-dihydroxy-5'-{[(3R,4R)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-3',5-dimethoxy-[1,1'-biphenyl]-3-yl)methyl]-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 96101  0  0  0  0  0  0  0  0999 V2000
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 13 64  1  0
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 47 90  1  0
 47 91  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       5.969   2.048   0.426  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.743   2.102  -0.295  0.00  0.00           O+0
HETATM    3  C   UNK     0       4.116   0.905  -0.531  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.618  -0.364  -0.235  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.861  -1.513  -0.523  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.381  -2.891  -0.172  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.072  -3.281   1.277  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.030  -2.678   2.287  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.902  -3.485   3.460  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.492  -4.735   3.091  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.427  -5.689   3.852  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.214  -4.773   1.591  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.381  -5.294   0.935  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.009  -5.662   1.226  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.663  -5.178   1.710  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.196  -5.497   2.991  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.011  -4.968   3.449  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.572  -5.195   4.683  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.162  -6.029   5.574  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.745  -4.102   2.619  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.915  -3.571   3.110  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.313  -3.766   1.328  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.005  -2.784   0.468  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.229  -1.478   0.942  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.793  -0.479   0.134  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.963   0.930   0.658  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.658   1.739   0.596  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.256   1.426   1.770  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.093   2.564   1.948  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.443   3.657   1.470  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.810   4.808   1.662  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.814   3.257   0.699  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.966   3.612   1.466  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.790   4.016  -0.646  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.663   3.459  -1.749  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.057   3.595  -1.699  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.851   3.082  -2.724  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.246   2.446  -3.800  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.046   1.950  -4.794  0.00  0.00           O+0
HETATM   40  C   UNK     0      -1.857   2.300  -3.880  0.00  0.00           C+0
HETATM   41  O   UNK     0      -1.406   1.646  -4.998  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.001   1.440  -5.087  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.070   2.808  -2.848  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.177  -0.797  -1.177  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.997  -2.088  -1.669  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.339  -2.527  -2.925  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.082  -1.618  -3.732  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.399  -3.061  -0.849  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.202  -4.317  -1.376  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.888  -4.347   0.886  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.602  -1.372  -1.127  0.00  0.00           C+0
HETATM   52  C   UNK     0       2.100  -0.109  -1.436  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.857   1.013  -1.132  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.341   2.248  -1.422  0.00  0.00           O+0
HETATM   55  H   UNK     0       5.831   1.588   1.410  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.740   1.527  -0.151  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.309   3.076   0.583  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.598  -0.485   0.216  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.923  -3.616  -0.857  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.459  -2.932  -0.375  0.00  0.00           H+0
HETATM   61  H   UNK     0       3.071  -2.932   1.558  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.761  -1.647   2.538  0.00  0.00           H+0
HETATM   63  H   UNK     0       6.077  -2.698   1.962  0.00  0.00           H+0
HETATM   64  H   UNK     0       5.538  -6.189   1.295  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.972  -5.788   0.135  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.174  -6.680   1.604  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.794  -6.153   3.617  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.268  -7.040   5.169  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.406  -6.101   6.506  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.137  -5.590   5.811  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.032  -3.987   3.986  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.944  -1.239   1.966  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.356   0.886   1.682  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.747   1.420   0.071  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.110   1.504  -0.322  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.286   1.252   2.706  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.888   0.554   1.570  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.899   4.568   1.657  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.095   5.060  -0.485  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.241   4.076  -1.020  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.534   4.095  -0.858  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.931   3.182  -2.686  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.426   1.629  -5.477  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.537   2.394  -5.135  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.362   0.821  -4.260  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.199   0.901  -6.018  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.012   2.713  -2.872  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.616  -0.017  -1.792  0.00  0.00           H+0
HETATM   89  H   UNK     0      -4.005  -1.302  -3.235  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.465  -0.760  -4.013  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.361  -2.141  -4.652  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.627  -4.288  -2.255  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.242  -4.114  -0.116  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.998  -2.244  -1.366  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.124  -0.009  -1.900  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.035   2.874  -1.129  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    1    3                                                       
CONECT    3   53    4    2                                                  
CONECT    4    3    5   58                                                  
CONECT    5    4   51    6                                                  
CONECT    6    5    7   59   60                                             
CONECT    7    6   12    8   61                                             
CONECT    8    9    7   62   63                                             
CONECT    9   10    8                                                       
CONECT   10   12    9   11                                                  
CONECT   11   10                                                            
CONECT   12   14    7   10   13                                             
CONECT   13   12   64                                                       
CONECT   14   12   15   65   66                                             
CONECT   15   16   50   14                                                  
CONECT   16   15   17   67                                                  
CONECT   17   18   20   16                                                  
CONECT   18   17   19                                                       
CONECT   19   18   68   69   70                                             
CONECT   20   21   22   17                                                  
CONECT   21   20   71                                                       
CONECT   22   50   20   23                                                  
CONECT   23   22   48   24                                                  
CONECT   24   23   25   72                                                  
CONECT   25   26   44   24                                                  
CONECT   26   27   25   73   74                                             
CONECT   27   32   28   26   75                                             
CONECT   28   27   29   76   77                                             
CONECT   29   28   30                                                       
CONECT   30   29   32   31                                                  
CONECT   31   30                                                            
CONECT   32   34   27   30   33                                             
CONECT   33   32   78                                                       
CONECT   34   35   32   79   80                                             
CONECT   35   36   43   34                                                  
CONECT   36   37   35   81                                                  
CONECT   37   38   36   82                                                  
CONECT   38   40   37   39                                                  
CONECT   39   38   83                                                       
CONECT   40   38   43   41                                                  
CONECT   41   40   42                                                       
CONECT   42   41   84   85   86                                             
CONECT   43   35   40   87                                                  
CONECT   44   25   45   88                                                  
CONECT   45   44   48   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   89   90   91                                             
CONECT   48   45   23   49                                                  
CONECT   49   48   92                                                       
CONECT   50   22   15   93                                                  
CONECT   51    5   52   94                                                  
CONECT   52   51   53   95                                                  
CONECT   53    3   54   52                                                  
CONECT   54   53   96                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    4                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    7                                                            
CONECT   62    8                                                            
CONECT   63    8                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   16                                                            
CONECT   68   19                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   21                                                            
CONECT   72   24                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   28                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   34                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   39                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   44                                                            
CONECT   89   47                                                            
CONECT   90   47                                                            
CONECT   91   47                                                            
CONECT   92   49                                                            
CONECT   93   50                                                            
CONECT   94   51                                                            
CONECT   95   52                                                            
CONECT   96   54                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  202    0
END

RDKit          3D

96101  0  0  0  0  0  0  0  0999 V2000
    5.9688    2.0481    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7428    2.1017   -0.2945 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162    0.9053   -0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6183   -0.3636   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -1.5133   -0.5231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -2.8909   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0715   -3.2813    1.2771 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0302   -2.6776    2.2869 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9022   -3.4850    3.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4916   -4.7348    3.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -5.6886    3.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139   -4.7728    1.5910 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3813   -5.2940    0.9351 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0088   -5.6615    1.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627   -5.1780    1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1955   -5.4969    2.9915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -4.9679    3.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5718   -5.1950    4.6826 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -6.0285    5.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7448   -4.1022    2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -3.5715    3.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3129   -3.7656    1.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0046   -2.7837    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2289   -1.4783    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7933   -0.4794    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631    0.9297    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6580    1.7387    0.5964 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2564    1.4257    1.7695 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0932    2.5637    1.9481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4426    3.6573    1.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    4.8082    1.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8139    3.2568    0.6991 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9659    3.6122    1.4662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7901    4.0160   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6626    3.4588   -1.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0568    3.5950   -1.6990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8507    3.0821   -2.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2460    2.4455   -3.7997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    1.9501   -4.7939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    2.2996   -3.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4057    1.6461   -4.9977 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.4404   -5.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698    2.8076   -2.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1770   -0.7967   -1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -2.0885   -1.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391   -2.5265   -2.9254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0816   -1.6180   -3.7323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992   -3.0605   -0.8491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016   -4.3166   -1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875   -4.3467    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6015   -1.3717   -1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -0.1091   -1.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572    1.0130   -1.1319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3407    2.2484   -1.4224 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8307    1.5879    1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    1.5268   -0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3087    3.0762    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975   -0.4851    0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9227   -3.6157   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4586   -2.9320   -0.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -2.9322    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7611   -1.6472    2.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0765   -2.6978    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5377   -6.1889    1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9721   -5.7881    0.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737   -6.6802    1.6040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936   -6.1529    3.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684   -7.0405    5.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4057   -6.1008    6.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -5.5904    5.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323   -3.9869    3.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9440   -1.2394    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3562    0.8856    1.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7465    1.4203    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    1.5040   -0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2856    1.2524    2.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8875    0.5544    1.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8987    4.5678    1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    5.0597   -0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411    4.0760   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335    4.0948   -0.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9314    3.1818   -2.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    1.6285   -5.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5370    2.3938   -5.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    0.8207   -4.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1993    0.9005   -6.0183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0122    2.7130   -2.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161   -0.0170   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0050   -1.3022   -3.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4654   -0.7600   -4.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609   -2.1410   -4.6519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -4.2879   -2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -4.1137   -0.1159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9979   -2.2442   -1.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -0.0088   -1.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    2.8741   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
 53  3  2  0
  2  1  1  0
 16 15  2  0
 53 54  1  0
 14 12  1  0
  3  4  1  0
 50 22  2  0
 40 38  2  0
  4  5  2  0
 38 37  1  0
 20 21  1  0
 37 36  2  0
  5 51  1  0
 36 35  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₂O₁₄

Average Mass

746.7620 Da

Monoisotopic Mass

746.25746 Da

IUPAC Name

(3R,4R)-3-[(2',6-dihydroxy-5'-{[(3R,4R)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-3',5-dimethoxy-[1,1'-biphenyl]-3-yl)methyl]-3-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C([H])([H])[C@]1([H])C([H])([H])OC(=O)[C@@]1(O[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C(=C1[H])C1=C([H])C(=C([H])C(OC([H])([H])[H])=C1O[H])C([H])([H])[C@]1([H])C([H])([H])OC(=O)[C@@]1(O[H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C40H42O14/c1-49-31-13-21(5-7-29(31)41)9-25-19-53-38(46)40(25,48)18-24-12-28(36(44)34(16-24)52-4)27-11-23(15-33(51-3)35(27)43)10-26-20-54-37(45)39(26,47)17-22-6-8-30(42)32(14-22)50-2/h5-8,11-16,25-26,41-44,47-48H,9-10,17-20H2,1-4H3/t25-,26-,39-,40-/m1/s1

InChI Key

OZEQMDWNDRLWKD-CQYVORAFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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
Wikstroemia indica	JEOL database	Wang, L.-Y., et al, Chem. Pharm. Bull. 53, 1348 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzylbutyrolactone lignans. These are lignan compounds containing a 3,4-dibenzyloxolan-2-one moiety.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

Dibenzylbutyrolactone lignans

Alternative Parents

Substituents

Dibenzylbutyrolactone
Lignan lactone
Linear 1,7-diphenylheptane skeleton
Biphenyl
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Gamma butyrolactone
Benzenoid
Tertiary alcohol
Oxolane
Lactone
Carboxylic acid ester
Organoheterocyclic compound
Ether
Oxacycle
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	4.13	ALOGPS
logP	4.53	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.04	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	210.9 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	193.26 m³·mol⁻¹	ChemAxon
Polarizability	75.01 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9854069

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11679340

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang LY, Unehara N, Kitanaka S: Lignans from the roots of Wikstroemia indica and their DPPH radical scavenging and nitric oxide inhibitory activities. Chem Pharm Bull (Tokyo). 2005 Oct;53(10):1348-51. doi: 10.1248/cpb.53.1348. [PubMed:16205001 ]
Wang, L.-Y., et al. (2005). Wang, L.-Y., et al, Chem. Pharm. Bull. 53, 1348 (2005). Chem. Pharm. Bull..

Showing NP-Card for bis-5,5'-nortrachelogenin (NP0028813)

MOL for NP0028813 (bis-5,5'-nortrachelogenin)

3D MOL for NP0028813 (bis-5,5'-nortrachelogenin)

3D SDF for NP0028813 (bis-5,5'-nortrachelogenin)

3D-SDF for NP0028813 (bis-5,5'-nortrachelogenin)

PDB for NP0028813 (bis-5,5'-nortrachelogenin)

3D PDB for NP0028813 (bis-5,5'-nortrachelogenin)

SMILES for NP0028813 (bis-5,5'-nortrachelogenin)

INCHI for NP0028813 (bis-5,5'-nortrachelogenin)

Structure for NP0028813 (bis-5,5'-nortrachelogenin)

3D Structure for NP0028813 (bis-5,5'-nortrachelogenin)