NP-MRD: Showing NP-Card for kankanoside C (NP0029539)

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Record Information

Version

2.0

Created at

2021-06-19 21:08:14 UTC

Updated at

2021-06-29 23:56:57 UTC

NP-MRD ID

NP0029539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kankanoside C

Provided By

JEOL Database JEOL Logo

Description

kankanoside C is found in Cistanche tubulosa. kankanoside C was first documented in 2006 (Xie, H., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123083D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192123083D          

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    4.0331   -3.1991    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -4.4958    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -5.3118    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 20 12  1  0  0  0  0
 25  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 16 20  1  0  0  0  0
  7  6  1  0  0  0  0
 23 24  1  0  0  0  0
 12 36  1  6  0  0  0
 21 22  1  0  0  0  0
 20 45  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  5 21  1  0  0  0  0
  2  1  1  0  0  0  0
 21 23  1  0  0  0  0
 14 15  1  0  0  0  0
 23 25  1  0  0  0  0
 18 19  1  0  0  0  0
 12 11  1  0  0  0  0
  9 10  1  0  0  0  0
  5  6  1  0  0  0  0
  3  2  1  0  0  0  0
  5 31  1  1  0  0  0
 25 50  1  6  0  0  0
 26 51  1  0  0  0  0
 23 48  1  1  0  0  0
 24 49  1  0  0  0  0
 21 46  1  6  0  0  0
 22 47  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3 30  1  1  0  0  0
  7 32  1  6  0  0  0
  9 33  1  1  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  6  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
  1 27  1  0  0  0  0
 15 40  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0029539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])O[C@]([H])(Cl)C([H])([H])[C@@]3([H])C([H])([H])[C@@]([H])(O[H])[C@@](O[H])(C([H])([H])O[H])[C@@]23[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H25ClO10/c16-8-2-5-1-7(19)15(23,4-18)9(5)13(25-8)26-14-12(22)11(21)10(20)6(3-17)24-14/h5-14,17-23H,1-4H2/t5-,6+,7-,8+,9-,10+,11-,12+,13+,14-,15+/m1/s1

> <INCHI_KEY>
PUHFWRUOXJAPDN-FGWAHATMSA-N

> <FORMULA>
C15H25ClO10

> <MOLECULAR_WEIGHT>
400.81

> <EXACT_MASS>
400.1136247

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
37.37383683275765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-octahydrocyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.32

> <JCHEM_LOGP>
-3.0077037273333334

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.698160206554142

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.085185644782635

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084758705409

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
84.00189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5R,6S)-2-{[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 53  0  0  0  0  0  0  0  0999 V2000
   -0.4145   -5.8551    1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -4.9045    2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -3.5972    2.0488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5302   -3.0414    0.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.7310    0.5682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9484   -1.3412   -0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    0.0150   -0.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9785    0.8816    0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    2.2617   -0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0986    3.1353    0.7872 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    2.6025   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    1.8043   -2.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8225    1.8684   -3.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089    0.5250   -4.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1969    0.5592   -3.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -0.4614   -3.2694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2701   -0.6187   -3.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -1.8541   -3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -2.7455   -2.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    0.2982   -1.9200 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4128   -1.7864    0.1410 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9771   -0.4840   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.4643    1.2281 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5944   -2.6304    0.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -3.8159    1.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4576   -4.3580    2.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -5.4498    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -4.7332    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -5.3454    3.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -2.9155    2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -1.0571    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558    0.1570   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    2.5976    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    2.3644   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278    3.6792   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    2.2305   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    2.7185   -4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    1.9708   -4.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.2923   -5.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    1.1506   -4.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -1.4585   -3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -1.8626   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -2.2651   -4.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -2.5080   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    0.0657   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -2.3337   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -0.6442   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -1.8092    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -3.1991    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -4.4958    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -5.3118    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 20 12  1  0
 25  3  1  0
  3  4  1  0
  4  5  1  0
 25 26  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 16 20  1  0
  7  6  1  0
 23 24  1  0
 12 36  1  6
 21 22  1  0
 20 45  1  1
 16 17  1  6
 16 18  1  0
  5 21  1  0
  2  1  1  0
 21 23  1  0
 14 15  1  0
 23 25  1  0
 18 19  1  0
 12 11  1  0
  9 10  1  0
  5  6  1  0
  3  2  1  0
  5 31  1  1
 25 50  1  6
 26 51  1  0
 23 48  1  1
 24 49  1  0
 21 46  1  6
 22 47  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  1
  7 32  1  6
  9 33  1  1
 11 34  1  0
 11 35  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  6
 17 41  1  0
 18 42  1  0
 18 43  1  0
  1 27  1  0
 15 40  1  0
 19 44  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  O   UNK     0      -0.415  -5.855   1.387  0.00  0.00           O+0
HETATM    2  C   UNK     0      -0.491  -4.904   2.448  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.201  -3.597   2.049  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.530  -3.041   0.948  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.075  -1.731   0.568  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.948  -1.341  -0.494  0.00  0.00           O+0
HETATM    7  C   UNK     0      -0.819   0.015  -0.919  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.979   0.882   0.197  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.818   2.262  -0.102  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -2.099   3.135   0.787  0.00  0.00          Cl+0
HETATM   11  C   UNK     0      -0.889   2.603  -1.589  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.984   1.804  -2.306  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.823   1.868  -3.834  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.209   0.525  -4.219  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.197   0.559  -3.995  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.903  -0.461  -3.269  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.270  -0.619  -3.718  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.262  -1.854  -3.287  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.033  -2.745  -2.474  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.954   0.298  -1.920  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.413  -1.786   0.141  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.977  -0.484  -0.087  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.250  -2.464   1.228  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.594  -2.630   0.746  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.659  -3.816   1.627  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.458  -4.358   2.682  0.00  0.00           O+0
HETATM   27  H   UNK     0      -0.888  -5.450   0.634  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.551  -4.733   2.662  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.026  -5.345   3.335  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.140  -2.916   2.907  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.218  -1.057   1.421  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.156   0.157  -1.391  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.136   2.598   0.316  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.084   2.364  -2.038  0.00  0.00           H+0
HETATM   35  H   UNK     0      -1.028   3.679  -1.747  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.958   2.231  -2.037  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.211   2.719  -4.154  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.812   1.971  -4.296  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.397   0.292  -5.273  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.577   1.151  -4.670  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.576  -1.458  -3.315  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.221  -1.863  -2.952  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.290  -2.265  -4.302  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.823  -2.508  -1.543  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.905   0.066  -1.419  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.505  -2.334  -0.805  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.938  -0.644  -0.189  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.334  -1.809   2.105  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.033  -3.199   1.411  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.736  -4.496   0.769  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.250  -5.312   2.727  0.00  0.00           H+0
CONECT    1    2   27                                                       
CONECT    2    1    3   28   29                                             
CONECT    3   25    4    2   30                                             
CONECT    4    3    5                                                       
CONECT    5    4   21    6   31                                             
CONECT    6    7    5                                                       
CONECT    7   20    8    6   32                                             
CONECT    8    7    9                                                       
CONECT    9    8   11   10   33                                             
CONECT   10    9                                                            
CONECT   11    9   12   34   35                                             
CONECT   12   20   13   36   11                                             
CONECT   13   12   14   37   38                                             
CONECT   14   13   16   15   39                                             
CONECT   15   14   40                                                       
CONECT   16   14   20   17   18                                             
CONECT   17   16   41                                                       
CONECT   18   16   19   42   43                                             
CONECT   19   18   44                                                       
CONECT   20    7   12   16   45                                             
CONECT   21   22    5   23   46                                             
CONECT   22   21   47                                                       
CONECT   23   24   21   25   48                                             
CONECT   24   23   49                                                       
CONECT   25    3   26   23   50                                             
CONECT   26   25   51                                                       
CONECT   27    1                                                            
CONECT   28    2                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    9                                                            
CONECT   34   11                                                            
CONECT   35   11                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   24                                                            
CONECT   50   25                                                            
CONECT   51   26                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  106    0
END

RDKit          3D

51 53  0  0  0  0  0  0  0  0999 V2000
   -0.4145   -5.8551    1.3874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4910   -4.9045    2.4478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2005   -3.5972    2.0488 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5302   -3.0414    0.9477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0746   -1.7310    0.5682 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9484   -1.3412   -0.4942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8193    0.0150   -0.9186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9785    0.8816    0.1973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    2.2617   -0.1021 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0986    3.1353    0.7872 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    2.6025   -1.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9835    1.8043   -2.3059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8225    1.8684   -3.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2089    0.5250   -4.2193 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1969    0.5592   -3.9951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -0.4614   -3.2694 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2701   -0.6187   -3.7180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2620   -1.8541   -3.2874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0328   -2.7455   -2.4735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9535    0.2982   -1.9200 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4128   -1.7864    0.1410 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9771   -0.4840   -0.0867 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -2.4643    1.2281 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5944   -2.6304    0.7455 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594   -3.8159    1.6266 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4576   -4.3580    2.6822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -5.4498    0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512   -4.7332    2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0264   -5.3454    3.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402   -2.9155    2.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176   -1.0571    1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558    0.1570   -1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    2.5976    0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0841    2.3644   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0278    3.6792   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583    2.2305   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2111    2.7185   -4.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8121    1.9708   -4.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.2923   -5.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    1.1506   -4.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762   -1.4585   -3.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2207   -1.8626   -2.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2898   -2.2651   -4.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8233   -2.5080   -1.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9046    0.0657   -1.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5054   -2.3337   -0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -0.6442   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -1.8092    2.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -3.1991    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -4.4958    0.7688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2504   -5.3118    2.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
 20  7  1  0
  7  8  1  0
  8  9  1  0
  9 11  1  0
 20 12  1  0
 25  3  1  0
  3  4  1  0
  4  5  1  0
 25 26  1  0
 12 13  1  0
 13 14  1  0
 14 16  1  0
 16 20  1  0
  7  6  1  0
 23 24  1  0
 12 36  1  6
 21 22  1  0
 20 45  1  1
 16 17  1  6
 16 18  1  0
  5 21  1  0
  2  1  1  0
 21 23  1  0
 14 15  1  0
 23 25  1  0
 18 19  1  0
 12 11  1  0
  9 10  1  0
  5  6  1  0
  3  2  1  0
  5 31  1  1
 25 50  1  6
 26 51  1  0
 23 48  1  1
 24 49  1  0
 21 46  1  6
 22 47  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  1
  7 32  1  6
  9 33  1  1
 11 34  1  0
 11 35  1  0
 13 37  1  0
 13 38  1  0
 14 39  1  6
 17 41  1  0
 18 42  1  0
 18 43  1  0
  1 27  1  0
 15 40  1  0
 19 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₅H₂₅ClO₁₀

Average Mass

400.8100 Da

Monoisotopic Mass

400.11362 Da

IUPAC Name

(2R,3S,4R,5R,6S)-2-{[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-octahydrocyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2R,3S,4R,5R,6S)-2-{[(1R,3R,4aR,6R,7S,7aS)-3-chloro-6,7-dihydroxy-7-(hydroxymethyl)-hexahydro-1H-cyclopenta[c]pyran-1-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])O[C@]([H])(Cl)C([H])([H])[C@@]3([H])C([H])([H])[C@@]([H])(O[H])[C@@](O[H])(C([H])([H])O[H])[C@@]23[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C15H25ClO10/c16-8-2-5-1-7(19)15(23,4-18)9(5)13(25-8)26-14-12(22)11(21)10(20)6(3-17)24-14/h5-14,17-23H,1-4H2/t5-,6+,7-,8+,9-,10+,11-,12+,13+,14-,15+/m1/s1

InChI Key

PUHFWRUOXJAPDN-FGWAHATMSA-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
Cistanche tubulosa	JEOL database	Xie, H., et al, Chem. Pharm. Bull. 54, 669 (2006)

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	-2.3	ALOGPS
logP	-3	ChemAxon
logS	-0.43	ALOGPS
pKa (Strongest Acidic)	12.09	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	84 m³·mol⁻¹	ChemAxon
Polarizability	37.37 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Xie, H., et al. (2006). Xie, H., et al, Chem. Pharm. Bull. 54, 669 (2006). Chem. Pharm. Bull..

Showing NP-Card for kankanoside C (NP0029539)

MOL for NP0029539 (kankanoside C)

3D MOL for NP0029539 (kankanoside C)

3D SDF for NP0029539 (kankanoside C)

3D-SDF for NP0029539 (kankanoside C)

PDB for NP0029539 (kankanoside C)

3D PDB for NP0029539 (kankanoside C)

SMILES for NP0029539 (kankanoside C)

INCHI for NP0029539 (kankanoside C)

Structure for NP0029539 (kankanoside C)

3D Structure for NP0029539 (kankanoside C)