NP-MRD: Showing NP-Card for pallidioside A (NP0039846)

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Record Information

Version

2.0

Created at

2021-06-20 22:09:38 UTC

Updated at

2021-06-30 00:13:24 UTC

NP-MRD ID

NP0039846

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pallidioside A

Provided By

JEOL Database JEOL Logo

Description

pallidioside A is found in Oxyanthus pallidus. pallidioside A was first documented in 2010 (Tigoufack, I. B. N., et al.). Based on a literature review very few articles have been published on Pallidioside A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100093D          

106111  0  0  0  0            999 V2000
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M  END

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212100093D          

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M  END
> <DATABASE_ID>
NP0039846

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])[C@]4(C([H])([H])[C@]44C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]24[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H60O10/c1-18(8-9-24(40)32(4,5)44)25-19(38)15-34(7)29-20(45-30-28(43)27(42)26(41)21(16-37)46-30)14-22-31(2,3)23(39)10-11-35(22)17-36(29,35)13-12-33(25,34)6/h18-23,25-30,37-39,41-44H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23+,25+,26-,27+,28-,29+,30-,33-,34+,35-,36+/m1/s1

> <INCHI_KEY>
LVRTUBGZISLEOB-FUUQTZGMSA-N

> <FORMULA>
C36H60O10

> <MOLECULAR_WEIGHT>
652.866

> <EXACT_MASS>
652.418648132

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
73.62444744917133

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-hydroxy-2-methylheptan-3-one

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.5823860346666652

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.057484049168018

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.19085480445847

> <JCHEM_PKA_STRONGEST_BASIC>
-0.34207842864146143

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
169.15679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-hydroxy-2-methylheptan-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
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 36 33  1  0
 11  2  1  0
 33 32  1  0
  2  3  1  0
 40 39  1  6
  2  1  1  0
 40 32  1  0
  3  4  1  0
 32 31  1  0
  4  5  1  0
 31 18  1  0
  5  7  1  0
  7  8  1  0
 32 85  1  1
  7  9  1  0
 18 17  1  0
  5  6  2  0
 33 34  1  6
 15 16  1  6
 38 36  1  0
 11 62  1  6
 42 17  1  0
 12 13  1  0
 33 35  1  0
 18 19  1  0
 45 15  1  0
 42 43  1  1
 17 15  1  0
 45 44  1  0
 44 43  1  0
 40 42  1  0
 15 14  1  0
 14 12  1  0
 12 11  1  0
 11 45  1  0
 20 29  1  0
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 27 25  1  0
 25 22  1  0
 22 21  1  0
 21 20  1  0
 25 26  1  0
 27 28  1  0
 29 30  1  0
 42 41  1  0
 23 24  1  0
 40 41  1  0
 36 37  1  0
 17 70  1  1
  7 10  1  1
 22 23  1  0
 20 19  1  0
 38 94  1  0
 38 95  1  0
 36 92  1  1
 39 96  1  0
 39 97  1  0
 31 83  1  0
 31 84  1  0
 18 71  1  1
 44102  1  0
 44103  1  0
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 43101  1  0
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 34 86  1  0
 34 87  1  0
 34 88  1  0
 35 89  1  0
 35 90  1  0
 35 91  1  0
 14 65  1  0
 14 66  1  0
 12 63  1  1
 46104  1  0
 46105  1  0
 46106  1  0
  2 50  1  1
  3 51  1  0
  3 52  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  4 53  1  0
  4 54  1  0
  8 55  1  0
  8 56  1  0
  8 57  1  0
  9 58  1  0
  9 59  1  0
  9 60  1  0
 16 67  1  0
 16 68  1  0
 16 69  1  0
 13 64  1  0
 20 72  1  1
 25 77  1  6
 26 78  1  0
 27 79  1  1
 28 80  1  0
 29 81  1  6
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 23 74  1  0
 23 75  1  0
 22 73  1  1
 24 76  1  0
 37 93  1  0
 10 61  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      -0.569  -3.640   3.141  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.490  -2.211   3.695  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.491  -2.099   4.882  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.925  -2.637   6.201  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.059  -1.668   6.838  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.024  -0.458   6.585  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.116  -2.228   7.810  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.236  -2.898   7.019  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.505  -3.176   8.835  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.693  -1.140   8.540  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.809  -1.120   2.628  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.568   0.349   3.133  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.495   0.447   4.070  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.168   1.196   1.905  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.472   0.311   0.687  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.004   0.468   0.384  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.341   0.635  -0.618  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.190   2.133  -1.027  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.447   2.772  -0.708  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.411   4.206  -0.678  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.524   4.722  -2.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.484   6.149  -2.037  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.509   6.576  -3.511  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.509   7.996  -3.633  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.666   6.747  -1.258  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.592   8.178  -1.173  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.702   6.197   0.172  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.928   6.629   0.787  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.595   4.669   0.194  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.400   4.212   1.544  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.195   2.405  -2.481  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.264   1.448  -3.026  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.740   1.824  -4.479  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.565   1.898  -5.482  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.422   3.216  -4.478  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.799   0.782  -4.944  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.224   1.055  -6.279  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.279  -0.648  -4.877  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.829  -1.003  -3.470  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.811  -0.017  -2.926  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.659  -0.333  -3.065  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.015  -0.439  -1.692  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.081  -1.889  -1.173  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.544  -2.145   0.206  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.075  -1.114   1.244  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.456  -1.302   1.483  0.00  0.00           C+0
HETATM   47  H   UNK     0      -0.518  -4.385   3.941  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.506  -3.803   2.598  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.265  -3.861   2.472  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.529  -2.059   4.069  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.402  -2.660   4.637  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.816  -1.064   5.029  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.443  -3.605   6.046  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.743  -2.776   6.916  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.883  -3.776   6.470  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.669  -2.200   6.293  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.051  -3.208   7.682  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.116  -4.090   8.374  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.243  -3.462   9.593  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.320  -2.689   9.368  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.678  -0.365   7.942  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.881  -1.230   2.420  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.476   0.754   3.592  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.142   0.273   4.968  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.892   1.473   1.941  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.731   2.136   1.894  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.253   1.492   0.089  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.638   0.263   1.250  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.345  -0.183  -0.424  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.405   0.500  -0.393  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.566   2.611  -0.397  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.466   4.531  -0.221  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.542   6.507  -1.601  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.633   6.174  -4.031  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.398   6.180  -4.014  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.434   8.192  -4.586  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.612   6.504  -1.758  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.313   8.495  -2.060  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.896   6.636   0.774  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.946   7.598   0.662  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.535   4.227  -0.159  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.409   3.237   1.497  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.706   2.407  -3.103  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.574   3.430  -2.531  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.142   1.540  -2.372  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.127   2.710  -5.233  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.014   0.971  -5.511  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.919   2.095  -6.500  0.00  0.00           H+0
HETATM   89  H   UNK     0      -1.714   4.021  -4.254  0.00  0.00           H+0
HETATM   90  H   UNK     0      -2.859   3.450  -5.455  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.227   3.259  -3.736  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.688   0.867  -4.306  0.00  0.00           H+0
HETATM   93  H   UNK     0      -3.894   0.392  -6.518  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.458  -0.790  -5.590  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.065  -1.343  -5.198  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.696  -1.023  -2.798  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.434  -2.022  -3.511  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.404   0.437  -3.223  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.932  -1.244  -3.594  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.138  -2.181  -1.142  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.375  -2.593  -1.875  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.272  -3.161   0.504  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.636  -2.150   0.122  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.051  -1.214   0.571  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.674  -2.297   1.882  0.00  0.00           H+0
HETATM  106  H   UNK     0       1.869  -0.580   2.191  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2   11    3    1   50                                             
CONECT    3    2    4   51   52                                             
CONECT    4    3    5   53   54                                             
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7   55   56   57                                             
CONECT    9    7   58   59   60                                             
CONECT   10    7   61                                                       
CONECT   11    2   62   12   45                                             
CONECT   12   13   14   11   63                                             
CONECT   13   12   64                                                       
CONECT   14   15   12   65   66                                             
CONECT   15   16   45   17   14                                             
CONECT   16   15   67   68   69                                             
CONECT   17   18   42   15   70                                             
CONECT   18   31   17   19   71                                             
CONECT   19   18   20                                                       
CONECT   20   29   21   19   72                                             
CONECT   21   22   20                                                       
CONECT   22   25   21   23   73                                             
CONECT   23   24   22   74   75                                             
CONECT   24   23   76                                                       
CONECT   25   27   22   26   77                                             
CONECT   26   25   78                                                       
CONECT   27   29   25   28   79                                             
CONECT   28   27   80                                                       
CONECT   29   20   27   30   81                                             
CONECT   30   29   82                                                       
CONECT   31   32   18   83   84                                             
CONECT   32   33   40   31   85                                             
CONECT   33   36   32   34   35                                             
CONECT   34   33   86   87   88                                             
CONECT   35   33   89   90   91                                             
CONECT   36   33   38   37   92                                             
CONECT   37   36   93                                                       
CONECT   38   39   36   94   95                                             
CONECT   39   38   40   96   97                                             
CONECT   40   39   32   42   41                                             
CONECT   41   42   40   98   99                                             
CONECT   42   17   43   40   41                                             
CONECT   43   42   44  100  101                                             
CONECT   44   45   43  102  103                                             
CONECT   45   46   15   44   11                                             
CONECT   46   45  104  105  106                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    4                                                            
CONECT   54    4                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    8                                                            
CONECT   58    9                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   16                                                            
CONECT   70   17                                                            
CONECT   71   18                                                            
CONECT   72   20                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   24                                                            
CONECT   77   25                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   34                                                            
CONECT   87   34                                                            
CONECT   88   34                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   36                                                            
CONECT   93   37                                                            
CONECT   94   38                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   39                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   43                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   44                                                            
CONECT  104   46                                                            
CONECT  105   46                                                            
CONECT  106   46                                                            
MASTER        0    0    0    0    0    0    0    0  106    0  222    0
END

RDKit          3D

106111  0  0  0  0  0  0  0  0999 V2000
   -0.5691   -3.6401    3.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4900   -2.2111    3.6947 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4906   -2.0990    4.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248   -2.6371    6.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591   -1.6683    6.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -0.4576    6.5854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162   -2.2281    7.8097 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2358   -2.8981    7.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -3.1761    8.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926   -1.1401    8.5402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8085   -1.1197    2.6285 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5681    0.3486    3.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4950    0.4465    4.0697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1682    1.1961    1.9046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4721    0.3106    0.6866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0038    0.4683    0.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3407    0.6351   -0.6178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1897    2.1334   -1.0272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4469    2.7720   -0.7081 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    4.2056   -0.6778 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5242    4.7220   -2.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    6.1489   -2.0365 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5093    6.5763   -3.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087    7.9963   -3.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6659    6.7474   -1.2579 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5922    8.1778   -1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018    6.1965    0.1722 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9282    6.6287    0.7871 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5950    4.6693    0.1944 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4001    4.2119    1.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    2.4045   -2.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2636    1.4476   -3.0256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7403    1.8239   -4.4794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5647    1.8980   -5.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₀O₁₀

Average Mass

652.8660 Da

Monoisotopic Mass

652.41865 Da

IUPAC Name

(6R)-6-[(1S,3R,6S,8R,10S,11S,12S,14S,15R,16R)-6,14-dihydroxy-7,7,12,16-tetramethyl-10-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}pentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecan-15-yl]-2-hydroxy-2-methylheptan-3-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])C([H])([H])[C@]3([H])[C@]4(C([H])([H])[C@]44C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]([H])([C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)C(O[H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(O[H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]24[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C3(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C36H60O10/c1-18(8-9-24(40)32(4,5)44)25-19(38)15-34(7)29-20(45-30-28(43)27(42)26(41)21(16-37)46-30)14-22-31(2,3)23(39)10-11-35(22)17-36(29,35)13-12-33(25,34)6/h18-23,25-30,37-39,41-44H,8-17H2,1-7H3/t18-,19+,20+,21-,22+,23+,25+,26-,27+,28-,29+,30-,33-,34+,35-,36+/m1/s1

InChI Key

LVRTUBGZISLEOB-FUUQTZGMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Oxyanthus pallidus	JEOL database	Tigoufack, I. B. N., et al, Phytochem. 71, 2182 (2010)

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	1.72	ALOGPS
logP	1.58	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	169.16 m³·mol⁻¹	ChemAxon
Polarizability	73.62 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

102263729

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Tigoufack, I. B. N., et al. (2010). Tigoufack, I. B. N., et al, Phytochem. 71, 2182 (2010). Phytochem..

Showing NP-Card for pallidioside A (NP0039846)

MOL for NP0039846 (pallidioside A)

3D MOL for NP0039846 (pallidioside A)

3D SDF for NP0039846 (pallidioside A)

3D-SDF for NP0039846 (pallidioside A)

PDB for NP0039846 (pallidioside A)

3D PDB for NP0039846 (pallidioside A)

SMILES for NP0039846 (pallidioside A)

INCHI for NP0039846 (pallidioside A)

Structure for NP0039846 (pallidioside A)

3D Structure for NP0039846 (pallidioside A)