NP-MRD: Showing NP-Card for 5-O-(4''-nortrachelogenin) nortrachelogenin (NP0041914)

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Record Information

Version

2.0

Created at

2021-06-20 23:42:45 UTC

Updated at

2021-06-30 00:16:42 UTC

NP-MRD ID

NP0041914

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-O-(4''-nortrachelogenin) nortrachelogenin

Provided By

JEOL Database JEOL Logo

Description

5-O-(4''-nortrachelogenin) nortrachelogenin is found in Wikstroemia indica. 5-O-(4''-nortrachelogenin) nortrachelogenin was first documented in 2012 (Wang, G.-C., et al.). Based on a literature review very few articles have been published on (3R,4R)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[4-(2-hydroxy-5-{[(3R,4R)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-3-methoxyphenoxy)-3-methoxyphenyl]methyl}oxolan-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212101423D          

 96101  0  0  0  0            999 V2000
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   -1.4551   -4.9446   -0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9996   -1.4738   -1.3194 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.9375   -0.7571    0.0522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0436   -1.7203    1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.2475   -0.0539    0.3976 O   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
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M  END


  Mrv1652306212101423D          

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 44 88  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0041914

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[C@]1(O[H])C(=O)OC([H])([H])[C@@]1([H])C([H])([H])C1=C([H])C([H])=C(OC2=C([H])C(=C([H])C(OC([H])([H])[H])=C2O[H])C([H])([H])[C@]2([H])C([H])([H])OC(=O)[C@@]2(O[H])C([H])([H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H42O14/c1-48-31-14-23(5-8-28(31)41)18-39(46)26(20-52-37(39)44)11-22-7-10-30(33(13-22)50-3)54-35-17-25(16-34(51-4)36(35)43)12-27-21-53-38(45)40(27,47)19-24-6-9-29(42)32(15-24)49-2/h5-10,13-17,26-27,41-43,46-47H,11-12,18-21H2,1-4H3/t26-,27-,39-,40-/m1/s1

> <INCHI_KEY>
MJPTWARELSZTRU-RGPSNILESA-N

> <FORMULA>
C40H42O14

> <MOLECULAR_WEIGHT>
746.762

> <EXACT_MASS>
746.257456032

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.50648567603118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[4-(2-hydroxy-5-{[(3R,4R)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-3-methoxyphenoxy)-3-methoxyphenyl]methyl}oxolan-2-one

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
4.690619998666668

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.7032441294623

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.90784441246124

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7155027774730054

> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999998

> <JCHEM_REFRACTIVITY>
192.38109999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R)-3-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[4-(2-hydroxy-5-{[(3R,4R)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-3-methoxyphenoxy)-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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 44 88  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.072  -5.334   0.637  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.455  -4.945  -0.586  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.072  -3.944  -1.291  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.224  -3.253  -0.913  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.749  -2.230  -1.725  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.000  -1.474  -1.319  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.938  -0.757   0.052  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.044  -1.720   1.098  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.099   0.231   0.092  0.00  0.00           C+0
HETATM   10  O   UNK     0      -7.247  -0.054   0.398  0.00  0.00           O+0
HETATM   11  O   UNK     0      -5.673   1.477  -0.266  0.00  0.00           O+0
HETATM   12  C   UNK     0      -4.265   1.432  -0.507  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.758   0.205   0.237  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.463   0.541   1.722  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.063   0.130   2.120  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.094   1.098   2.400  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.207   0.714   2.723  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.560  -0.640   2.749  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.876  -0.986   2.977  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.728  -0.624   1.956  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.683  -1.301   0.733  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.485  -0.876  -0.333  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.414  -1.547  -1.684  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.050  -1.507  -2.396  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.196  -2.071  -3.800  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.119  -1.542  -4.564  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.702  -0.377  -3.996  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.112   0.368  -4.521  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.413  -0.134  -2.662  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.432   0.853  -2.819  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.376   0.227  -1.572  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.044   1.696  -1.431  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.012   2.269  -2.151  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.313   3.621  -1.998  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.556   4.395  -1.128  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.879   5.718  -0.993  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.512   3.854  -0.406  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.174   4.737   0.407  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.313   4.233   1.097  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.807   2.501  -0.563  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.381   0.194  -0.134  0.00  0.00           C+0
HETATM   42  C   UNK     0       4.470   0.834   1.104  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.296   1.887   1.412  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.174   2.329   0.382  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.639   0.413   2.147  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.703   1.056   3.357  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.414  -1.621   2.540  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.202  -2.974   2.557  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.603  -3.431   3.641  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.714  -1.227   2.205  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.119  -1.937  -2.944  0.00  0.00           C+0
HETATM   52  C   UNK     0      -1.976  -2.634  -3.336  0.00  0.00           C+0
HETATM   53  C   UNK     0      -1.459  -3.616  -2.503  0.00  0.00           C+0
HETATM   54  O   UNK     0      -0.323  -4.272  -2.892  0.00  0.00           O+0
HETATM   55  H   UNK     0      -1.457  -6.120   1.085  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.116  -4.502   1.345  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.068  -5.751   0.457  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.731  -3.495   0.016  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.824  -2.200  -1.313  0.00  0.00           H+0
HETATM   60  H   UNK     0      -5.251  -0.754  -2.110  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.989  -1.965   1.156  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.805   2.365  -0.168  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.106   1.351  -1.588  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.843  -0.154  -0.246  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.167   0.063   2.414  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.578   1.617   1.906  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.337   2.158   2.356  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.952   1.475   2.936  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.993  -2.132   0.609  0.00  0.00           H+0
HETATM   70  H   UNK     0       3.713  -2.596  -1.549  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.181  -1.115  -2.339  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.331  -2.136  -1.854  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.132  -1.779  -4.289  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.138  -3.164  -3.801  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.982   1.678  -3.089  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.555  -0.333  -1.730  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.725  -0.107  -0.592  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.604   1.670  -2.839  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.129   4.072  -2.556  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.230   6.071  -0.353  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.751   5.059   1.666  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.073   3.873   0.395  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.029   3.453   1.810  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.623   2.037  -0.016  0.00  0.00           H+0
HETATM   85  H   UNK     0       4.992   0.514  -0.973  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.613   2.719  -0.473  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.860   1.531   0.077  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.776   3.148   0.787  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.451   1.679   3.276  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.457  -2.841   4.553  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.305  -4.461   3.862  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.657  -3.450   3.349  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.464  -1.991   2.010  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.513  -1.169  -3.607  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.500  -2.416  -4.287  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.194  -4.961  -2.209  0.00  0.00           H+0
CONECT    1    2   55   56   57                                             
CONECT    2    3    1                                                       
CONECT    3    4   53    2                                                  
CONECT    4    5    3   58                                                  
CONECT    5   51    4    6                                                  
CONECT    6    5    7   59   60                                             
CONECT    7    8   13    6    9                                             
CONECT    8    7   61                                                       
CONECT    9   11   10    7                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   62   63                                             
CONECT   13   64   12    7   14                                             
CONECT   14   15   13   65   66                                             
CONECT   15   14   50   16                                                  
CONECT   16   15   17   67                                                  
CONECT   17   18   16   68                                                  
CONECT   18   19   47   17                                                  
CONECT   19   18   20                                                       
CONECT   20   21   45   19                                                  
CONECT   21   20   22   69                                                  
CONECT   22   41   21   23                                                  
CONECT   23   22   24   70   71                                             
CONECT   24   29   25   23   72                                             
CONECT   25   26   24   73   74                                             
CONECT   26   27   25                                                       
CONECT   27   29   26   28                                                  
CONECT   28   27                                                            
CONECT   29   24   27   31   30                                             
CONECT   30   29   75                                                       
CONECT   31   29   32   76   77                                             
CONECT   32   31   33   40                                                  
CONECT   33   32   34   78                                                  
CONECT   34   33   35   79                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35   80                                                       
CONECT   37   35   40   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   81   82   83                                             
CONECT   40   37   32   84                                                  
CONECT   41   42   22   85                                                  
CONECT   42   45   41   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   86   87   88                                             
CONECT   45   20   42   46                                                  
CONECT   46   45   89                                                       
CONECT   47   48   50   18                                                  
CONECT   48   47   49                                                       
CONECT   49   48   90   91   92                                             
CONECT   50   15   47   93                                                  
CONECT   51   52    5   94                                                  
CONECT   52   51   53   95                                                  
CONECT   53    3   52   54                                                  
CONECT   54   53   96                                                       
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    4                                                            
CONECT   59    6                                                            
CONECT   60    6                                                            
CONECT   61    8                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   21                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   25                                                            
CONECT   74   25                                                            
CONECT   75   30                                                            
CONECT   76   31                                                            
CONECT   77   31                                                            
CONECT   78   33                                                            
CONECT   79   34                                                            
CONECT   80   36                                                            
CONECT   81   39                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   44                                                            
CONECT   87   44                                                            
CONECT   88   44                                                            
CONECT   89   46                                                            
CONECT   90   49                                                            
CONECT   91   49                                                            
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
   -2.0722   -5.3341    0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4551   -4.9446   -0.5857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -3.9436   -1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239   -3.2530   -0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7491   -2.2301   -1.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9996   -1.4738   -1.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9375   -0.7571    0.0522 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0436   -1.7203    1.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0990    0.2313    0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2475   -0.0539    0.3976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6731    1.4767   -0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2647    1.4316   -0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    0.2047    0.2374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4635    0.5407    1.7221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635    0.1300    2.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    1.0981    2.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    0.7142    2.7230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600   -0.6403    2.7486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8760   -0.9861    2.9773 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7283   -0.6242    1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6829   -1.3005    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854   -0.8759   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135   -1.5474   -1.6836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -1.5069   -2.3963 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1955   -2.0709   -3.8003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1191   -1.5422   -4.5636 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021   -0.3772   -3.9956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1120    0.3683   -4.5207 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4134   -0.1343   -2.6623 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4321    0.8529   -2.8193 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763    0.2269   -1.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0441    1.6963   -1.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0117    2.2695   -2.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    3.6214   -1.9979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5562    4.3947   -1.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787    5.7177   -0.9925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    3.8538   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1742    4.7374    0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3135    4.2331    1.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8069    2.5006   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    0.1936   -0.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4703    0.8343    1.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2959    1.8865    1.4117 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1744    2.3287    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.4132    2.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7033    1.0555    3.3568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142   -1.6207    2.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2019   -2.9739    2.5567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -3.4309    3.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7144   -1.2274    2.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1186   -1.9370   -2.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9763   -2.6341   -3.3356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4592   -3.6158   -2.5029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -4.2725   -2.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4572   -6.1203    1.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1165   -4.5021    1.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -5.7511    0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -3.4949    0.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8242   -2.2004   -1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2510   -0.7537   -2.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9894   -1.9653    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8051    2.3650   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1064    1.3509   -1.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8428   -0.1543   -0.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1666    0.0627    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5775    1.6166    1.9061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3368    2.1578    2.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    1.4752    2.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932   -2.1325    0.6092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131   -2.5957   -1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1811   -1.1146   -2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3313   -2.1361   -1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1320   -1.7790   -4.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -3.1638   -3.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    1.6778   -3.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549   -0.3329   -1.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7252   -0.1074   -0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    1.6699   -2.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1291    4.0715   -2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    6.0706   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    5.0589    1.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732    3.8734    0.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0287    3.4533    1.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    2.0366   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    0.5135   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6127    2.7192   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8599    1.5311    0.0772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7759    3.1482    0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    1.6786    3.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4572   -2.8413    4.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3050   -4.4606    3.8616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571   -3.4505    3.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4641   -1.9911    2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126   -1.1692   -3.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -2.4158   -4.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1941   -4.9606   -2.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  1
 15 14  1  0
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  9 11  1  0
 24 29  1  0
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  2  1  1  0
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 44 88  1  0
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-hydroxy-3-[(4-hydroxy-3-methoxyphenyl)methyl]-4-{[4-(2-hydroxy-5-{[(3R,4R)-4-hydroxy-4-[(4-hydroxy-3-methoxyphenyl)methyl]-5-oxooxolan-3-yl]methyl}-3-methoxyphenoxy)-3-methoxyphenyl]methyl}oxolan-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(C([H])=C1OC([H])([H])[H])C([H])([H])[C@]1(O[H])C(=O)OC([H])([H])[C@@]1([H])C([H])([H])C1=C([H])C([H])=C(OC2=C([H])C(=C([H])C(OC([H])([H])[H])=C2O[H])C([H])([H])[C@]2([H])C([H])([H])OC(=O)[C@@]2(O[H])C([H])([H])C2=C([H])C([H])=C(O[H])C(OC([H])([H])[H])=C2[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C40H42O14/c1-48-31-14-23(5-8-28(31)41)18-39(46)26(20-52-37(39)44)11-22-7-10-30(33(13-22)50-3)54-35-17-25(16-34(51-4)36(35)43)12-27-21-53-38(45)40(27,47)19-24-6-9-29(42)32(15-24)49-2/h5-10,13-17,26-27,41-43,46-47H,11-12,18-21H2,1-4H3/t26-,27-,39-,40-/m1/s1

InChI Key

MJPTWARELSZTRU-RGPSNILESA-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
Wikstroemia indica	JEOL database	Wang, G.-C., et al, Chem. Pharm. Bull. 60, 920 (2012)

Chemical Taxonomy

Classification

Not classified

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	4.65	ALOGPS
logP	4.69	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	199.9 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	192.38 m³·mol⁻¹	ChemAxon
Polarizability	72.51 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60170135

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wang, G.-C., et al. (2012). Wang, G.-C., et al, Chem. Pharm. Bull. 60, 920 (2012). Chem. Pharm. Bull..

Showing NP-Card for 5-O-(4''-nortrachelogenin) nortrachelogenin (NP0041914)

MOL for NP0041914 (5-O-(4''-nortrachelogenin) nortrachelogenin)

3D MOL for NP0041914 (5-O-(4''-nortrachelogenin) nortrachelogenin)

3D SDF for NP0041914 (5-O-(4''-nortrachelogenin) nortrachelogenin)

3D-SDF for NP0041914 (5-O-(4''-nortrachelogenin) nortrachelogenin)

PDB for NP0041914 (5-O-(4''-nortrachelogenin) nortrachelogenin)

3D PDB for NP0041914 (5-O-(4''-nortrachelogenin) nortrachelogenin)

SMILES for NP0041914 (5-O-(4''-nortrachelogenin) nortrachelogenin)

INCHI for NP0041914 (5-O-(4''-nortrachelogenin) nortrachelogenin)

Structure for NP0041914 (5-O-(4''-nortrachelogenin) nortrachelogenin)

3D Structure for NP0041914 (5-O-(4''-nortrachelogenin) nortrachelogenin)