NP-MRD: Showing NP-Card for pfaffiaglycoside E (NP0039472)

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Record Information

Version

2.0

Created at

2021-06-20 21:53:37 UTC

Updated at

2021-06-30 00:12:50 UTC

NP-MRD ID

NP0039472

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pfaffiaglycoside E

Provided By

JEOL Database JEOL Logo

Description

Pfaffioside E belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups. pfaffiaglycoside E is found in Pfaffia glomerata. pfaffiaglycoside E was first documented in 2010 (Nakamura, S.,et al.). Based on a literature review very few articles have been published on Pfaffioside E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123533D          

 95 99  0  0  0  0            999 V2000
    1.1069    0.8629   -5.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    0.0186   -4.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600   -1.4215   -4.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.6633   -3.4014 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9271   -0.0757   -2.1411 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8913   -0.2222   -1.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1351   -1.4172   -1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -0.3798    0.4313 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4672    0.7655    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -1.6071    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -0.6436    1.5135 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9701   -1.0195    2.9034 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.2415   -1.0637    3.3156 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -6.3359   -0.7992    4.8243 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202123533D          

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  3 51  1  0  0  0  0
 10 61  1  0  0  0  0
 35 85  1  6  0  0  0
 40 90  1  1  0  0  0
 41 91  1  0  0  0  0
 42 92  1  6  0  0  0
 43 93  1  0  0  0  0
 44 94  1  1  0  0  0
 45 95  1  0  0  0  0
 38 87  1  0  0  0  0
 38 88  1  0  0  0  0
 37 86  1  6  0  0  0
 39 89  1  0  0  0  0
  7 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039472

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C2=C(C3=C([H])C([H])([H])[C@]([H])([C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])C1=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H50O12/c1-30(2,45-29-28(42)27(41)25(39)20(14-34)44-29)10-9-22(37)33(5,43)21-7-6-15-23-16(8-11-31(15,21)3)32(4)13-19(36)18(35)12-17(32)24(38)26(23)40/h6,18-22,25,27-29,34-39,41-43H,7-14H2,1-5H3/t18-,19+,20-,21+,22-,25-,27+,28-,29+,31+,32-,33-/m1/s1

> <INCHI_KEY>
SZPVVBHNIBWBTH-FZMPPQESSA-N

> <FORMULA>
C33H50O12

> <MOLECULAR_WEIGHT>
638.751

> <EXACT_MASS>
638.33022705

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
67.95240256089338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4,5,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7,11-trien-9-one

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-1.2750884226666677

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.187396114214735

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.46762265212898

> <JCHEM_PKA_STRONGEST_BASIC>
-3.166240112887426

> <JCHEM_POLAR_SURFACE_AREA>
217.59999999999997

> <JCHEM_REFRACTIVITY>
163.34170000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4S,5R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4,5,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7,11-trien-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 95 99  0  0  0  0  0  0  0  0999 V2000
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  7 57  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       1.107   0.863  -5.511  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.288   0.019  -4.238  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.660  -1.422  -4.622  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.425   0.663  -3.401  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.927  -0.076  -2.141  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.891  -0.222  -1.007  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.135  -1.417  -1.285  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.498  -0.380   0.431  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.467   0.766   0.767  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.275  -1.607   0.399  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.389  -0.644   1.514  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.970  -1.020   2.903  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.797  -0.822   3.804  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.147  -0.074   3.219  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.486   0.169   3.704  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.514   0.046   2.836  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.185  -0.357   1.405  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.940   0.357   0.863  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.264   0.401   1.834  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.763   1.851   1.949  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.992   0.255   3.215  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.474   1.522   2.471  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.801  -1.011   2.802  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.242  -1.064   3.316  0.00  0.00           C+0
HETATM   25  O   UNK     0      -7.048  -0.119   2.608  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.336  -0.799   4.824  0.00  0.00           C+0
HETATM   27  O   UNK     0      -7.723  -0.701   5.172  0.00  0.00           O+0
HETATM   28  C   UNK     0      -5.611   0.490   5.212  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.178   0.467   4.723  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.153   0.594   5.581  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.353   0.793   6.936  0.00  0.00           O+0
HETATM   32  C   UNK     0      -1.738   0.518   5.127  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.853   0.726   5.955  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.116   0.076  -3.419  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.114  -0.398  -3.965  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.758   0.649  -4.692  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.020   0.242  -5.234  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.586   1.380  -6.095  0.00  0.00           C+0
HETATM   39  O   UNK     0      -4.736   0.972  -6.828  0.00  0.00           O+0
HETATM   40  C   UNK     0      -3.990  -0.128  -4.100  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.253  -0.564  -4.614  0.00  0.00           O+0
HETATM   42  C   UNK     0      -3.371  -1.238  -3.251  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.230  -1.510  -2.132  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.984  -0.829  -2.766  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.411  -1.939  -2.057  0.00  0.00           O+0
HETATM   46  H   UNK     0       0.357   0.427  -6.180  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.042   0.941  -6.077  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.765   1.874  -5.264  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.986  -1.823  -5.386  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.592  -2.099  -3.766  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.674  -1.473  -5.032  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.105   1.667  -3.087  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.299   0.808  -4.051  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.784   0.509  -1.793  0.00  0.00           H+0
HETATM   55  H   UNK     0       3.318  -1.058  -2.429  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.213   0.636  -1.024  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.678  -2.149  -0.920  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.743   0.785   1.824  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.421   0.656   0.239  0.00  0.00           H+0
HETATM   60  H   UNK     0       3.060   1.743   0.503  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.107  -1.436  -0.077  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.868  -1.561   1.188  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.793  -0.386   3.238  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.300  -2.063   2.915  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.717  -1.283   4.779  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.043  -1.444   1.368  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.013  -0.134   0.724  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.667  -0.110  -0.083  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.243   1.381   0.599  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.645   1.937   2.592  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.007   2.502   2.380  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.006   2.264   0.965  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.480   1.835   2.763  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.811   2.374   2.672  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.497   1.375   1.386  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.280  -1.905   3.175  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.828  -1.095   1.708  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.672  -2.047   3.094  0.00  0.00           H+0
HETATM   79  H   UNK     0      -7.884  -0.077   3.117  0.00  0.00           H+0
HETATM   80  H   UNK     0      -5.909  -1.649   5.371  0.00  0.00           H+0
HETATM   81  H   UNK     0      -7.767  -0.557   6.134  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.680   0.609   6.300  0.00  0.00           H+0
HETATM   83  H   UNK     0      -6.139   1.363   4.811  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.449   0.892   7.307  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.940  -1.260  -4.617  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.874  -0.627  -5.890  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.832   1.723  -6.811  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.850   2.246  -5.477  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.301   0.460  -6.210  0.00  0.00           H+0
HETATM   90  H   UNK     0      -4.186   0.746  -3.466  0.00  0.00           H+0
HETATM   91  H   UNK     0      -5.714  -0.960  -3.843  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.323  -2.174  -3.821  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.702  -2.091  -1.547  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.073  -0.008  -2.045  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.480  -1.672  -1.855  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4    1    3   34                                             
CONECT    3    2   49   50   51                                             
CONECT    4    2    5   52   53                                             
CONECT    5    6    4   54   55                                             
CONECT    6    5    8    7   56                                             
CONECT    7    6   57                                                       
CONECT    8   11   10    6    9                                             
CONECT    9    8   58   59   60                                             
CONECT   10    8   61                                                       
CONECT   11   12   19    8   62                                             
CONECT   12   13   11   63   64                                             
CONECT   13   14   12   65                                                  
CONECT   14   13   15   19                                                  
CONECT   15   32   16   14                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   66   67                                             
CONECT   18   19   17   68   69                                             
CONECT   19   11   20   18   14                                             
CONECT   20   19   70   71   72                                             
CONECT   21   23   16   29   22                                             
CONECT   22   21   73   74   75                                             
CONECT   23   21   24   76   77                                             
CONECT   24   26   23   25   78                                             
CONECT   25   24   79                                                       
CONECT   26   28   24   27   80                                             
CONECT   27   26   81                                                       
CONECT   28   26   29   82   83                                             
CONECT   29   28   21   30                                                  
CONECT   30   31   29   32                                                  
CONECT   31   30   84                                                       
CONECT   32   15   30   33                                                  
CONECT   33   32                                                            
CONECT   34    2   35                                                       
CONECT   35   44   36   34   85                                             
CONECT   36   37   35                                                       
CONECT   37   40   36   38   86                                             
CONECT   38   39   37   87   88                                             
CONECT   39   38   89                                                       
CONECT   40   42   37   41   90                                             
CONECT   41   40   91                                                       
CONECT   42   44   40   43   92                                             
CONECT   43   42   93                                                       
CONECT   44   35   42   45   94                                             
CONECT   45   44   95                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   17                                                            
CONECT   67   17                                                            
CONECT   68   18                                                            
CONECT   69   18                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   28                                                            
CONECT   84   31                                                            
CONECT   85   35                                                            
CONECT   86   37                                                            
CONECT   87   38                                                            
CONECT   88   38                                                            
CONECT   89   39                                                            
CONECT   90   40                                                            
CONECT   91   41                                                            
CONECT   92   42                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   45                                                            
MASTER        0    0    0    0    0    0    0    0   95    0  198    0
END

RDKit          3D

95 99  0  0  0  0  0  0  0  0999 V2000
    1.1069    0.8629   -5.5114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2878    0.0186   -4.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6600   -1.4215   -4.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.6633   -3.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271   -0.0757   -2.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8913   -0.2222   -1.0073 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1351   -1.4172   -1.2852 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4976   -0.3798    0.4313 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4672    0.7655    0.7674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2752   -1.6071    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3890   -0.6436    1.5135 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9701   -1.0195    2.9034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7972   -0.8217    3.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1470   -0.0742    3.2188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    0.1692    3.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135    0.0464    2.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -0.3565    1.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9403    0.3571    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642    0.4011    1.8339 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7633    1.8509    1.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917    0.2546    3.2148 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4739    1.5224    2.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8008   -1.0113    2.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2415   -1.0637    3.3156 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.0484   -0.1186    2.6076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3359   -0.7992    4.8243 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.7235   -0.7013    5.1716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6113    0.4899    5.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1781    0.4671    4.7232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1528    0.5936    5.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3534    0.7927    6.9365 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    0.5184    5.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8527    0.7258    5.9555 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164    0.0764   -3.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -0.3982   -3.9645 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7578    0.6487   -4.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0204    0.2424   -5.2342 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5861    1.3802   -6.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    0.9724   -6.8283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9898   -0.1278   -4.0997 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2533   -0.5639   -4.6142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3711   -1.2375   -3.2509 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2304   -1.5096   -2.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9836   -0.8285   -2.7664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4114   -1.9386   -2.0573 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.4270   -6.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416    0.9407   -6.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    1.8742   -5.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -1.8226   -5.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5922   -2.0995   -3.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6743   -1.4732   -5.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1052    1.6667   -3.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2992    0.8081   -4.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    0.5089   -1.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3185   -1.0584   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.6361   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -2.1492   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7430    0.7845    1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4209    0.6558    0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    1.7434    0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1070   -1.4362   -0.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8684   -1.5614    1.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935   -0.3857    3.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004   -2.0632    2.9154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -1.2827    4.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0426   -1.4443    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0126   -0.1337    0.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6670   -0.1100   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426    1.3805    0.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6453    1.9365    2.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    2.5019    2.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0058    2.2645    0.9651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4801    1.8354    2.7629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111    2.3738    2.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4972    1.3755    1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2801   -1.9048    3.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8281   -1.0951    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6721   -2.0472    3.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8839   -0.0767    3.1174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9088   -1.6490    5.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7666   -0.5572    6.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6802    0.6094    6.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388    1.3631    4.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4488    0.8917    7.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -1.2601   -4.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737   -0.6267   -5.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    1.7229   -6.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    2.2458   -5.4769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3008    0.4596   -6.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860    0.7461   -3.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7138   -0.9597   -3.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3234   -2.1740   -3.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7020   -2.0906   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0729   -0.0075   -2.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4803   -1.6720   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
 32 15  1  0
 16 15  2  0
 14 13  2  0
 13 12  1  0
 12 11  1  0
 11 19  1  0
 26 28  1  0
 19 20  1  1
 28 29  1  0
 30 31  1  0
 11  8  1  0
 21 23  1  0
  4  2  1  0
 16 17  1  0
  2  1  1  0
 15 14  1  0
  2  3  1  0
 19 18  1  0
  2 34  1  1
 18 17  1  0
  8 10  1  6
 21 16  1  0
 11 62  1  6
 21 29  1  0
 24 26  1  0
 21 22  1  6
 24 23  1  0
 29 30  2  0
 30 32  1  0
 26 27  1  0
  5  4  1  0
 24 25  1  0
 35 44  1  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₀O₁₂

Average Mass

638.7510 Da

Monoisotopic Mass

638.33023 Da

IUPAC Name

(2R,4S,5R,14S,15R)-14-[(2R,3R)-2,3-dihydroxy-6-methyl-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}heptan-2-yl]-4,5,8-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(10),7,11-trien-9-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C([H])([H])[C@@]([H])(O[H])[C@@]([H])(O[H])C([H])([H])[C@@]2(C2=C(C3=C([H])C([H])([H])[C@]([H])([C@](O[H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C([H])([H])C(O[C@]4([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]3(C([H])([H])[H])C([H])([H])C2([H])[H])C1=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C33H50O12/c1-30(2,45-29-28(42)27(41)25(39)20(14-34)44-29)10-9-22(37)33(5,43)21-7-6-15-23-16(8-11-31(15,21)3)32(4)13-19(36)18(35)12-17(32)24(38)26(23)40/h6,18-22,25,27-29,34-39,41-43H,7-14H2,1-5H3/t18-,19+,20-,21+,22-,25-,27+,28-,29+,31+,32-,33-/m1/s1

InChI Key

SZPVVBHNIBWBTH-FZMPPQESSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₅D₅N, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₅D₅N, 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
Pfaffia glomerata	JEOL database	Nakamura, S.,et al, Chem. Pharm. Bull. 58, 690(2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentahydroxy bile acids, alcohols and derivatives. These are bile acids, alcohols or derivatives bearing five hydroxyl groups.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Bile acids, alcohols and derivatives

Direct Parent

Pentahydroxy bile acids, alcohols and derivatives

Alternative Parents

Substituents

Diterpene glycoside
Pentahydroxy bile acid, alcohol, or derivatives
Cholesterol-skeleton
Steroidal glycoside
Cholestane-skeleton
22-hydroxysteroid
20-hydroxysteroid
Diterpenoid
3-beta-hydroxysteroid
3-beta-hydroxy-delta-5-steroid
3-hydroxy-delta-5-steroid
2-hydroxysteroid
3-hydroxysteroid
6-hydroxysteroid
Hydroxysteroid
Oxosteroid
7-oxosteroid
Delta-5-steroid
Terpene glycoside
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Monosaccharide
Oxane
Fatty acyl
Cyclic alcohol
Tertiary alcohol
Ketone
Secondary alcohol
Enol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organic oxide
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.09	ALOGPS
logP	-1.3	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	9.47	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	217.6 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	163.34 m³·mol⁻¹	ChemAxon
Polarizability	67.95 Å³	ChemAxon
Number of Rings	5	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

46211453

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Nakamura, S.,et al. (2010). Nakamura, S.,et al, Chem. Pharm. Bull. 58, 690(2010). Chem. Pharm. Bull..

Showing NP-Card for pfaffiaglycoside E (NP0039472)

MOL for NP0039472 (pfaffiaglycoside E)

3D MOL for NP0039472 (pfaffiaglycoside E)

3D SDF for NP0039472 (pfaffiaglycoside E)

3D-SDF for NP0039472 (pfaffiaglycoside E)

PDB for NP0039472 (pfaffiaglycoside E)

3D PDB for NP0039472 (pfaffiaglycoside E)

SMILES for NP0039472 (pfaffiaglycoside E)

INCHI for NP0039472 (pfaffiaglycoside E)

Structure for NP0039472 (pfaffiaglycoside E)

3D Structure for NP0039472 (pfaffiaglycoside E)