NP-MRD: Showing NP-Card for kakisaponin B (NP0038281)

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Record Information

Version

2.0

Created at

2021-06-20 21:00:37 UTC

Updated at

2021-06-30 00:10:59 UTC

NP-MRD ID

NP0038281

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kakisaponin B

Provided By

JEOL Database JEOL Logo

Description

kakisaponin B is found in Diospyros kaki. kakisaponin B was first documented in 2009 (Chen, G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123003D          

104108  0  0  0  0            999 V2000
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    4.5201    3.9487   -5.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202123003D          

104108  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0038281

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC(=O)[C@@]2(C([H])=C3C([H])=C([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H58O10/c1-20(21(2)39)9-14-36(31(44)46-30-29(43)28(42)27(41)23(18-37)45-30)16-15-34(5)22(17-36)7-8-25-32(3)12-11-26(40)33(4,19-38)24(32)10-13-35(25,34)6/h7-8,17,20-21,23-30,37-43H,9-16,18-19H2,1-6H3/t20-,21-,23+,24+,25-,26-,27+,28-,29+,30-,32+,33-,34-,35-,36+/m1/s1

> <INCHI_KEY>
UZTMYBNYYOCNHL-APQIIITJSA-N

> <FORMULA>
C36H58O10

> <MOLECULAR_WEIGHT>
650.85

> <EXACT_MASS>
650.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
72.82062748637503

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aS,4bR,6aS,7S,8R,10aS,10bR)-8-hydroxy-2-[(3R,4R)-4-hydroxy-3-methylpentyl]-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b-tetradecahydrochrysene-2-carboxylate

> <ALOGPS_LOGP>
2.24

> <JCHEM_LOGP>
2.0631510160000004

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.175140072631951

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.193908620491122

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3762100020134485

> <JCHEM_POLAR_SURFACE_AREA>
177.14

> <JCHEM_REFRACTIVITY>
172.59700000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aS,4bR,6aS,7S,8R,10aS,10bR)-8-hydroxy-2-[(3R,4R)-4-hydroxy-3-methylpentyl]-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
    3.5692    3.3057   -6.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    3.9487   -5.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4713    4.7238   -6.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    4.8529   -4.3447 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8427    5.4725   -3.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    4.1678   -3.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.9199   -2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    2.2277   -1.9966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9358    1.6704   -3.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 84  1  0
 35 85  1  0
 35 86  1  0
 44 98  1  0
 44 99  1  0
 44100  1  0
  5 53  1  0
  5 54  1  0
  5 55  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  3 51  1  0
 12 60  1  6
 17 65  1  1
 18 66  1  0
 19 67  1  6
 20 68  1  0
 21 69  1  1
 15 62  1  0
 15 63  1  0
 14 61  1  6
 16 64  1  0
 37 89  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       3.569   3.306  -6.385  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.520   3.949  -5.382  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.471   4.724  -6.116  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.816   4.853  -4.345  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.843   5.473  -3.385  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.673   4.168  -3.564  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.088   2.920  -2.765  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.925   2.228  -1.997  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.936   1.670  -3.044  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.209   0.791  -3.858  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.266   2.297  -3.020  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.263   1.777  -3.914  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.535   2.166  -3.381  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.639   1.689  -4.172  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.929   2.072  -3.440  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.907   1.522  -2.120  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.589   2.297  -5.576  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.644   1.794  -6.396  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.247   1.961  -6.226  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.162   2.635  -7.492  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.071   2.365  -5.334  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.128   1.950  -6.010  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.475   1.000  -1.281  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.211   0.652  -0.008  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.779  -0.571   0.538  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.401  -1.095   1.714  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.313  -0.506   2.595  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.567  -1.561   3.522  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.214  -2.848   2.718  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.542  -1.986   4.660  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.958  -2.976   5.668  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.557  -2.885   5.835  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.920  -3.398   7.122  0.00  0.00           O+0
HETATM   34  C   UNK     0      -1.102  -1.449   5.630  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.580  -0.537   6.777  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.658  -1.484   5.743  0.00  0.00           C+0
HETATM   37  O   UNK     0      -3.114  -1.855   7.038  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.724  -0.916   4.173  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.662   0.628   4.146  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.557   1.238   2.749  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.378   0.474   1.775  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.560  -0.319   0.808  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.313   1.477   0.924  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.270   2.309   1.836  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.473   2.501   0.098  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.286   3.214  -0.990  0.00  0.00           C+0
HETATM   47  H   UNK     0       2.957   4.063  -6.887  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.134   2.788  -7.168  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.907   2.579  -5.908  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.089   3.162  -4.875  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.984   5.405  -6.611  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.367   5.696  -4.888  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.346   6.086  -2.625  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.432   4.705  -2.873  0.00  0.00           H+0
HETATM   55  H   UNK     0       5.540   6.122  -3.923  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.873   3.908  -4.266  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.240   4.910  -2.882  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.871   3.195  -2.047  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.544   2.196  -3.453  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.213   0.680  -3.922  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.587   0.593  -4.213  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.018   3.159  -3.337  0.00  0.00           H+0
HETATM   63  H   UNK     0      -5.816   1.691  -3.954  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.046   1.786  -1.742  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.705   3.387  -5.526  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.431   2.094  -7.304  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.197   0.890  -6.460  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.226   2.544  -7.768  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.014   3.459  -5.272  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.599   1.293  -5.453  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.104   0.348  -1.888  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.550  -1.078  -0.038  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.917  -1.987   2.060  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.862   0.125   3.308  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.038  -2.650   1.676  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.056  -3.548   2.695  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.642  -3.385   3.132  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.461  -2.423   4.251  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.875  -1.092   5.200  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.463  -2.842   6.634  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.209  -4.000   5.363  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.044  -3.557   5.122  0.00  0.00           H+0
HETATM   83  H   UNK     0      -0.492  -4.268   7.221  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.092   0.432   6.786  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.751  -0.981   7.764  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.492  -0.343   6.701  0.00  0.00           H+0
HETATM   87  H   UNK     0      -3.080  -2.197   5.026  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.089  -0.503   5.519  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.497  -2.545   7.366  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.563  -1.192   3.520  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.198   0.974   4.732  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.553   1.054   4.622  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.247   2.279   2.879  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.569   1.307   2.326  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.205   0.337   0.218  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.258  -0.959   1.353  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.011  -0.948   0.102  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.927   1.691   2.454  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.944   2.940   1.246  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.721   2.977   2.506  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.041   3.259   0.763  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.374   2.024  -0.397  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.630   3.930  -1.498  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.065   3.825  -0.518  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    4    1    3   50                                             
CONECT    3    2   51                                                       
CONECT    4    6    2    5   52                                             
CONECT    5    4   53   54   55                                             
CONECT    6    7    4   56   57                                             
CONECT    7    8    6   58   59                                             
CONECT    8   46   23    7    9                                             
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   21   13   11   60                                             
CONECT   13   14   12                                                       
CONECT   14   17   13   15   61                                             
CONECT   15   16   14   62   63                                             
CONECT   16   15   64                                                       
CONECT   17   19   14   18   65                                             
CONECT   18   17   66                                                       
CONECT   19   21   17   20   67                                             
CONECT   20   19   68                                                       
CONECT   21   12   19   22   69                                             
CONECT   22   21   70                                                       
CONECT   23    8   24   71                                                  
CONECT   24   25   43   23                                                  
CONECT   25   24   26   72                                                  
CONECT   26   27   25   73                                                  
CONECT   27   74   28   41   26                                             
CONECT   28   29   30   38   27                                             
CONECT   29   28   75   76   77                                             
CONECT   30   31   28   78   79                                             
CONECT   31   32   30   80   81                                             
CONECT   32   31   34   33   82                                             
CONECT   33   32   83                                                       
CONECT   34   36   35   32   38                                             
CONECT   35   34   84   85   86                                             
CONECT   36   34   37   87   88                                             
CONECT   37   36   89                                                       
CONECT   38   34   28   39   90                                             
CONECT   39   38   40   91   92                                             
CONECT   40   39   41   93   94                                             
CONECT   41   42   40   27   43                                             
CONECT   42   41   95   96   97                                             
CONECT   43   44   41   24   45                                             
CONECT   44   43   98   99  100                                             
CONECT   45   46   43  101  102                                             
CONECT   46   45    8  103  104                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    5                                                            
CONECT   56    6                                                            
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    7                                                            
CONECT   60   12                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   22                                                            
CONECT   71   23                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   30                                                            
CONECT   79   30                                                            
CONECT   80   31                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   35                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   39                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
CONECT  101   45                                                            
CONECT  102   45                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  216    0
END

RDKit          3D

104108  0  0  0  0  0  0  0  0999 V2000
    3.5692    3.3057   -6.3850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    3.9487   -5.3823 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4713    4.7238   -6.1161 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164    4.8529   -4.3447 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8427    5.4725   -3.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    4.1678   -3.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.9199   -2.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252    2.2277   -1.9966 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9358    1.6704   -3.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    0.7907   -3.8581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    2.2973   -3.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2626    1.7769   -3.9145 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5352    2.1659   -3.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6393    1.6886   -4.1724 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9291    2.0721   -3.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9068    1.5222   -2.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5887    2.2972   -5.5758 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6435    1.7944   -6.3957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468    1.9614   -6.2256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1618    2.6351   -7.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    2.3654   -5.3338 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1282    1.9501   -6.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4749    1.0004   -1.2806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    0.6517   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7786   -0.5709    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007   -1.0950    1.7139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -0.5057    2.5947 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5672   -1.5606    3.5216 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2135   -2.8476    2.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5420   -1.9861    4.6596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9584   -2.9756    5.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5572   -2.8851    5.8347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9195   -3.3981    7.1222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022   -1.4489    5.6301 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5804   -0.5368    6.7770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6576   -1.4839    5.7426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1141   -1.8551    7.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243   -0.9158    4.1732 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6622    0.6277    4.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5574    1.2379    2.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3781    0.4740    1.7745 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5599   -0.3194    0.8077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    1.4768    0.9236 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2699    2.3093    1.8359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4733    2.5011    0.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    3.2137   -0.9902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    4.0632   -6.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1340    2.7884   -7.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9073    2.5788   -5.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0890    3.1620   -4.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9839    5.4050   -6.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3671    5.6963   -4.8883 H   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

C₃₆H₅₈O₁₀

Average Mass

650.8500 Da

Monoisotopic Mass

650.40300 Da

IUPAC Name

(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aS,4bR,6aS,7S,8R,10aS,10bR)-8-hydroxy-2-[(3R,4R)-4-hydroxy-3-methylpentyl]-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-2,3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b-tetradecahydrochrysene-2-carboxylate

Traditional Name

(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl (2S,4aS,4bR,6aS,7S,8R,10aS,10bR)-8-hydroxy-2-[(3R,4R)-4-hydroxy-3-methylpentyl]-7-(hydroxymethyl)-4a,4b,7,10a-tetramethyl-4,5,6,6a,8,9,10,10b-octahydro-3H-chrysene-2-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(OC(=O)[C@@]2(C([H])=C3C([H])=C([H])[C@]4([H])[C@@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@](C([H])([H])[H])(C([H])([H])O[H])[C@@]5([H])C([H])([H])C([H])([H])[C@@]4(C([H])([H])[H])[C@]3(C([H])([H])[H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C36H58O10/c1-20(21(2)39)9-14-36(31(44)46-30-29(43)28(42)27(41)23(18-37)45-30)16-15-34(5)22(17-36)7-8-25-32(3)12-11-26(40)33(4,19-38)24(32)10-13-35(25,34)6/h7-8,17,20-21,23-30,37-43H,9-16,18-19H2,1-6H3/t20-,21-,23+,24+,25-,26-,27+,28-,29+,30-,32+,33-,34-,35-,36+/m1/s1

InChI Key

UZTMYBNYYOCNHL-APQIIITJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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, 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
Diospyros kaki	JEOL database	Chen, G., et al, Chem. Pharm. Bull. 57, 532 (2009)

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	2.24	ALOGPS
logP	2.06	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.19	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	177.14 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	172.6 m³·mol⁻¹	ChemAxon
Polarizability	72.82 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

Not Available

References

General References

Chen, G., et al. (2009). Chen, G., et al, Chem. Pharm. Bull. 57, 532 (2009). Chem. Pharm. Bull..

Showing NP-Card for kakisaponin B (NP0038281)

MOL for NP0038281 (kakisaponin B)

3D MOL for NP0038281 (kakisaponin B)

3D SDF for NP0038281 (kakisaponin B)

3D-SDF for NP0038281 (kakisaponin B)

PDB for NP0038281 (kakisaponin B)

3D PDB for NP0038281 (kakisaponin B)

SMILES for NP0038281 (kakisaponin B)

INCHI for NP0038281 (kakisaponin B)

Structure for NP0038281 (kakisaponin B)

3D Structure for NP0038281 (kakisaponin B)