NP-MRD: Showing NP-Card for henricine A (NP0038097)

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Record Information

Version

2.0

Created at

2021-06-20 20:52:42 UTC

Updated at

2021-06-30 00:10:42 UTC

NP-MRD ID

NP0038097

Secondary Accession Numbers

None

Natural Product Identification

Common Name

henricine A

Provided By

JEOL Database JEOL Logo

Description

Henricine A belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton. henricine A is found in Schisandra henryi. henricine A was first documented in 2009 (Liu, H.-T., et al.). Based on a literature review very few articles have been published on Henricine A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122523D          

 60 62  0  0  0  0            999 V2000
   -0.2829    3.7772    5.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    4.3030    4.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    3.3782    3.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    3.5501    1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    2.6942    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    1.6553    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    0.7179   -0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3270    0.1105   -0.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    0.0941   -2.0193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2143    1.1574   -2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309    1.1220   -1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -1.2658   -2.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -1.4040   -3.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -2.6485   -4.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1637   -3.6786   -2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -4.8327   -1.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0786    1.9804   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 12  1  0  0  0  0
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  8  9  1  0  0  0  0
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  4  3  2  0  0  0  0
 28 29  1  0  0  0  0
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  3 28  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122523D          

 60 62  0  0  0  0            999 V2000
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    1.3501    1.5055    2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    2.3666    3.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    2.2934    4.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    1.3966    4.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    4.4059    6.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5401   -0.1106    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3885   -2.3070   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7097    1.9082   -4.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -1.4029   -3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4564    2.0474   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    2.3634   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    0.7233   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    0.7018    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785    1.6190    3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    1.5327    5.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.3568    4.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  1  0  0  0  0
 18 15  2  0  0  0  0
  8  9  1  0  0  0  0
 15 14  1  0  0  0  0
  6  5  2  0  0  0  0
 14 13  2  0  0  0  0
 13 12  1  0  0  0  0
  9 22  1  0  0  0  0
 25 26  1  0  0  0  0
  5  4  1  0  0  0  0
  3  2  1  0  0  0  0
 22 25  1  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
 28 29  1  0  0  0  0
 25  7  1  0  0  0  0
 29 30  1  0  0  0  0
  3 28  1  0  0  0  0
 22 24  1  6  0  0  0
  7  8  1  0  0  0  0
 22 23  1  0  0  0  0
 28 27  2  0  0  0  0
  9 10  1  6  0  0  0
 27  6  1  0  0  0  0
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  7  6  1  0  0  0  0
 18 19  1  0  0  0  0
 12 21  2  0  0  0  0
 15 16  1  0  0  0  0
 19 20  1  0  0  0  0
 21 18  1  0  0  0  0
 16 17  1  0  0  0  0
  7 36  1  1  0  0  0
 25 53  1  6  0  0  0
  5 35  1  0  0  0  0
  4 34  1  0  0  0  0
 27 57  1  0  0  0  0
 21 48  1  0  0  0  0
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  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 24 52  1  0  0  0  0
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 20 47  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038097

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O7/c1-14-21(15-8-10-17(25-3)19(12-15)27-5)30-23(29-7,22(14,2)24)16-9-11-18(26-4)20(13-16)28-6/h8-14,21,24H,1-7H3/t14-,21+,22-,23-/m1/s1

> <INCHI_KEY>
VOCDWVXLKPORDZ-ZDTCWRRLSA-N

> <FORMULA>
C23H30O7

> <MOLECULAR_WEIGHT>
418.486

> <EXACT_MASS>
418.199153306

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.65621196332967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-2,5-bis(3,4-dimethoxyphenyl)-2-methoxy-3,4-dimethyloxolan-3-ol

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
3.5337872903333336

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.74069585610944

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7870196325377323

> <JCHEM_POLAR_SURFACE_AREA>
75.61000000000001

> <JCHEM_REFRACTIVITY>
111.56289999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S)-2,5-bis(3,4-dimethoxyphenyl)-2-methoxy-3,4-dimethyloxolan-3-ol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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    1.1384    2.3666    3.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 27  2  0
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 27  6  1  0
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 12 21  2  0
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 17 42  1  0
 17 43  1  0
 17 44  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.283   3.777   5.465  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.149   4.303   4.148  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.171   3.378   3.186  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.518   3.550   1.982  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.292   2.694   0.906  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.639   1.655   1.010  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.907   0.718  -0.147  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.327   0.111  -0.575  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.360   0.094  -2.019  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.214   1.157  -2.480  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.531   1.122  -1.939  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.831  -1.266  -2.544  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.295  -1.404  -3.860  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.694  -2.648  -4.344  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.653  -3.781  -3.525  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.065  -4.930  -4.151  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.840  -5.816  -3.349  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.164  -3.679  -2.213  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.071  -4.833  -1.481  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.548  -4.747  -0.162  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.769  -2.419  -1.736  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.123   0.403  -2.467  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.281   0.985  -3.870  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.993  -0.744  -2.364  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.531   1.392  -1.372  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.027   1.640  -1.212  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.350   1.506   2.216  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.138   2.367   3.304  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.835   2.293   4.481  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.936   1.397   4.547  0.00  0.00           C+0
HETATM   31  H   UNK     0      -1.002   4.406   6.000  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.671   2.753   5.474  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.669   3.844   6.000  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.244   4.354   1.889  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.850   2.844  -0.016  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.540  -0.111   0.197  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.079   1.980  -2.338  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.066   0.216  -2.235  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.518   1.209  -0.849  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.360  -0.538  -4.517  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.054  -2.740  -5.367  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.192  -6.540  -2.847  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.477  -5.288  -2.632  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.497  -6.378  -4.021  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.487  -4.388  -0.169  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.545  -5.755   0.262  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.183  -4.121   0.475  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.389  -2.307  -0.724  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.964   0.266  -4.632  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.333   1.202  -4.085  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.710   1.908  -4.005  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.691  -1.403  -3.016  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.044   2.357  -1.567  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.456   2.047  -2.132  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.214   2.363  -0.412  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.571   0.723  -0.961  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.077   0.702   2.280  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.679   1.619   3.773  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.419   1.533   5.519  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.599   0.357   4.487  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    3    1                                                       
CONECT    3    2    4   28                                                  
CONECT    4    5    3   34                                                  
CONECT    5    6    4   35                                                  
CONECT    6    5   27    7                                                  
CONECT    7   25    8    6   36                                             
CONECT    8    9    7                                                       
CONECT    9   12    8   22   10                                             
CONECT   10    9   11                                                       
CONECT   11   10   37   38   39                                             
CONECT   12    9   13   21                                                  
CONECT   13   14   12   40                                                  
CONECT   14   15   13   41                                                  
CONECT   15   18   14   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   42   43   44                                             
CONECT   18   15   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   45   46   47                                             
CONECT   21   12   18   48                                                  
CONECT   22    9   25   24   23                                             
CONECT   23   22   49   50   51                                             
CONECT   24   22   52                                                       
CONECT   25   26   22    7   53                                             
CONECT   26   25   54   55   56                                             
CONECT   27   28    6   57                                                  
CONECT   28   29    3   27                                                  
CONECT   29   28   30                                                       
CONECT   30   29   58   59   60                                             
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    7                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   17                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   20                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   21                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   26                                                            
CONECT   57   27                                                            
CONECT   58   30                                                            
CONECT   59   30                                                            
CONECT   60   30                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  124    0
END

RDKit          3D

60 62  0  0  0  0  0  0  0  0999 V2000
   -0.2829    3.7772    5.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1489    4.3030    4.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    3.3782    3.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    3.5501    1.9820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2920    2.6942    0.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6389    1.6553    1.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9069    0.7179   -0.1469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3270    0.1105   -0.5749 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596    0.0941   -2.0193 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2143    1.1574   -2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5309    1.1220   -1.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8312   -1.2658   -2.5443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950   -1.4040   -3.8604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6945   -2.6485   -4.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -3.7805   -3.5251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0652   -4.9298   -4.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8397   -5.8163   -3.3494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1637   -3.6786   -2.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711   -4.8327   -1.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -4.7465   -0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7688   -2.4191   -1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1226    0.4031   -2.4666 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2807    0.9847   -3.8703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9934   -0.7436   -2.3639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5307    1.3919   -1.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0272    1.6395   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3501    1.5055    2.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384    2.3666    3.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8355    2.2934    4.4807 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    1.3966    4.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0019    4.4059    6.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714    2.7525    5.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    3.8436    6.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2443    4.3537    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496    2.8442   -0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5401   -0.1106    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0786    1.9804   -2.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0655    0.2157   -2.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177    1.2093   -0.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3597   -0.5384   -4.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0543   -2.7397   -5.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1918   -6.5405   -2.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4772   -5.2880   -2.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4971   -6.3781   -4.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4866   -4.3875   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453   -5.7553    0.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1826   -4.1214    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885   -2.3070   -0.7243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639    0.2660   -4.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3330    1.2022   -4.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7097    1.9082   -4.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -1.4029   -3.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0445    2.3575   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4564    2.0474   -2.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2140    2.3634   -0.4119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5713    0.7233   -0.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0772    0.7018    2.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6785    1.6190    3.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    1.5327    5.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5986    0.3568    4.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 12  1  0
 18 15  2  0
  8  9  1  0
 15 14  1  0
  6  5  2  0
 14 13  2  0
 13 12  1  0
  9 22  1  0
 25 26  1  0
  5  4  1  0
  3  2  1  0
 22 25  1  0
  2  1  1  0
  4  3  2  0
 28 29  1  0
 25  7  1  0
 29 30  1  0
  3 28  1  0
 22 24  1  6
  7  8  1  0
 22 23  1  0
 28 27  2  0
  9 10  1  6
 27  6  1  0
 10 11  1  0
  7  6  1  0
 18 19  1  0
 12 21  2  0
 15 16  1  0
 19 20  1  0
 21 18  1  0
 16 17  1  0
  7 36  1  1
 25 53  1  6
  5 35  1  0
  4 34  1  0
 27 57  1  0
 21 48  1  0
 14 41  1  0
 13 40  1  0
 26 54  1  0
 26 55  1  0
 26 56  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 30 58  1  0
 30 59  1  0
 30 60  1  0
 24 52  1  0
 23 49  1  0
 23 50  1  0
 23 51  1  0
 11 37  1  0
 11 38  1  0
 11 39  1  0
 20 45  1  0
 20 46  1  0
 20 47  1  0
 17 42  1  0
 17 43  1  0
 17 44  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₃H₃₀O₇

Average Mass

418.4860 Da

Monoisotopic Mass

418.19915 Da

IUPAC Name

(2R,3R,4R,5S)-2,5-bis(3,4-dimethoxyphenyl)-2-methoxy-3,4-dimethyloxolan-3-ol

Traditional Name

(2R,3R,4R,5S)-2,5-bis(3,4-dimethoxyphenyl)-2-methoxy-3,4-dimethyloxolan-3-ol

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C23H30O7/c1-14-21(15-8-10-17(25-3)19(12-15)27-5)30-23(29-7,22(14,2)24)16-9-11-18(26-4)20(13-16)28-6/h8-14,21,24H,1-7H3/t14-,21+,22-,23-/m1/s1

InChI Key

VOCDWVXLKPORDZ-ZDTCWRRLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Schisandra henryi	JEOL database	Liu, H.-T., et al, Chem. Pharm. Bull. 57, 405 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7,7'-epoxylignans. These are lignans with a structure based on a 2,5-diaryl-3, 4-dimethyltetrahydrofuran skeleton.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Furanoid lignans

Sub Class

Tetrahydrofuran lignans

Direct Parent

7,7'-epoxylignans

Alternative Parents

Substituents

7,7p-epoxylignan
Dibenzylbutane lignan skeleton
Dimethoxybenzene
O-dimethoxybenzene
Benzylether
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
Ketal
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tertiary alcohol
Oxolane
Ether
Organoheterocyclic compound
Oxacycle
Acetal
Organooxygen compound
Organic oxygen compound
Alcohol
Hydrocarbon derivative
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	3.44	ALOGPS
logP	3.53	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	12.74	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	75.61 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	111.56 m³·mol⁻¹	ChemAxon
Polarizability	45.66 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

28286225

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

42604340

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu, H.-T., et al. (2009). Liu, H.-T., et al, Chem. Pharm. Bull. 57, 405 (2009). Chem. Pharm. Bull..

Showing NP-Card for henricine A (NP0038097)

MOL for NP0038097 (henricine A)

3D MOL for NP0038097 (henricine A)

3D SDF for NP0038097 (henricine A)

3D-SDF for NP0038097 (henricine A)

PDB for NP0038097 (henricine A)

3D PDB for NP0038097 (henricine A)

SMILES for NP0038097 (henricine A)

INCHI for NP0038097 (henricine A)

Structure for NP0038097 (henricine A)

3D Structure for NP0038097 (henricine A)