NP-MRD: Showing NP-Card for Kolokoside D (NP0006887)

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Record Information

Version

2.0

Created at

2020-12-09 03:48:00 UTC

Updated at

2021-07-15 16:56:04 UTC

NP-MRD ID

NP0006887

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kolokoside D

Provided By

NPAtlas

Description

Kolokoside D is found in Xylaria sp. Based on a literature review very few articles have been published on Kolokoside D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119073D          

104109  0  0  0  0            999 V2000
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   -7.9587   -0.0512   -0.2877 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -6.2651    2.7638   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    2.4879    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119073D          

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M  END
> <DATABASE_ID>
NP0006887

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(O[C@@]2([H])[C@]([H])(O[H])C([H])([H])[C@@]3(C4=C([H])C([H])([H])[C@@]5(C([H])([H])[H])[C@]6([H])C(=O)OC([H])([H])[C@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]6(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@@]3([H])C2(C([H])([H])[H])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/C36H58O10/c1-17(2)20-16-44-30(43)28-34(6)12-11-18-19(35(34,7)14-24(39)36(20,28)8)9-10-23-32(3,4)29(21(38)13-33(18,23)5)46-31-27(42)26(41)25(40)22(15-37)45-31/h11,17,19-29,31,37-42H,9-10,12-16H2,1-8H3/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29-,31-,33+,34-,35+,36-/m0/s1

> <INCHI_KEY>
RSMJJPJAEKNFLV-LTKLRBQVSA-N

> <FORMULA>
C36H58O10

> <MOLECULAR_WEIGHT>
650.85

> <EXACT_MASS>
650.402998068

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
73.04626497009463

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20R)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-(propan-2-yl)-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,20}]docos-13-en-9-one

> <ALOGPS_LOGP>
2.90

> <JCHEM_LOGP>
2.018760048666668

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.146456026949288

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.203881626111283

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9520169307528406

> <JCHEM_POLAR_SURFACE_AREA>
166.14000000000001

> <JCHEM_REFRACTIVITY>
169.12410000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20R)-4,17-dihydroxy-6-isopropyl-2,5,11,15,19,19-hexamethyl-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,20}]docos-13-en-9-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
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 15 64  1  1
 16 65  1  0
 16 66  1  0
 17 67  1  0
 17 68  1  0
 18 69  1  1
 20 70  1  0
 20 71  1  0
 20 72  1  0
 21 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  1
 24 77  1  1
 26 78  1  1
 27 79  1  0
 27 80  1  0
 28 81  1  0
 29 82  1  6
 30 83  1  0
 31 84  1  6
 32 85  1  0
 33 86  1  6
 34 87  1  0
 35 88  1  1
 36 89  1  0
 37 90  1  0
 37 91  1  0
 39 92  1  0
 39 93  1  0
 39 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 42 98  1  0
 42 99  1  0
 43100  1  6
 44101  1  0
 46102  1  0
 46103  1  0
 46104  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -8.743   0.721   0.717  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.959  -0.051  -0.288  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.735   0.004  -1.608  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.584   0.427  -0.575  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.576   1.861  -1.078  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.265   2.764  -0.002  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.049   2.488   0.634  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.525   3.290   1.448  0.00  0.00           O+0
HETATM    9  C   UNK     0      -4.466   1.178   0.246  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.119   0.910   0.786  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.972   0.906   2.267  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.230   2.049   0.257  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.856   1.597  -0.002  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.375   0.378   0.159  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.259  -0.697   0.647  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.758  -2.032   0.190  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.666  -2.264   0.538  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.513  -1.051   0.618  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.972  -1.410   0.414  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.267  -2.481   1.478  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.301  -2.020  -0.897  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.865  -0.207   0.635  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.722   0.031  -0.429  0.00  0.00           O+0
HETATM   24  C   UNK     0       6.059  -0.074  -0.078  0.00  0.00           C+0
HETATM   25  O   UNK     0       6.620   1.199  -0.180  0.00  0.00           O+0
HETATM   26  C   UNK     0       7.945   1.062   0.273  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.464   2.397   0.767  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.762   2.247   1.206  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.747   0.533  -0.886  0.00  0.00           C+0
HETATM   30  O   UNK     0      10.033   0.153  -0.490  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.006  -0.556  -1.584  0.00  0.00           C+0
HETATM   32  O   UNK     0       7.607  -0.170  -2.884  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.829  -1.109  -0.830  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.332  -2.098   0.036  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.123   1.026   1.046  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.923   1.028   2.448  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.880   1.334   0.303  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.083   0.134  -0.161  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.178   0.056  -1.641  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.652  -0.412   0.161  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.728  -0.255  -1.321  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.593  -1.499   0.581  0.00  0.00           C+0
HETATM   43  C   UNK     0      -5.016  -1.272   0.233  0.00  0.00           C+0
HETATM   44  O   UNK     0      -5.791  -2.114   1.065  0.00  0.00           O+0
HETATM   45  C   UNK     0      -5.524   0.134   0.448  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.001   0.226   1.880  0.00  0.00           C+0
HETATM   47  H   UNK     0      -9.222   0.053   1.490  0.00  0.00           H+0
HETATM   48  H   UNK     0      -8.235   1.530   1.232  0.00  0.00           H+0
HETATM   49  H   UNK     0      -9.654   1.216   0.245  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.969  -1.161  -0.048  0.00  0.00           H+0
HETATM   51  H   UNK     0      -9.285   0.964  -1.611  0.00  0.00           H+0
HETATM   52  H   UNK     0      -8.042   0.028  -2.471  0.00  0.00           H+0
HETATM   53  H   UNK     0      -9.475  -0.808  -1.686  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.216  -0.156  -1.501  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.898   2.013  -1.941  0.00  0.00           H+0
HETATM   56  H   UNK     0      -7.601   2.094  -1.475  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.337   1.267  -0.878  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.912  -0.102   2.717  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.021   1.442   2.559  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.776   1.496   2.717  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.667   2.524  -0.645  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.166   2.867   1.024  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.160   2.353  -0.371  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.223  -0.685   1.745  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.915  -2.240  -0.884  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.396  -2.803   0.719  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.698  -2.804   1.533  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.061  -3.043  -0.170  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.478  -0.710   1.702  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.363  -2.512   1.605  0.00  0.00           H+0
HETATM   71  H   UNK     0       2.847  -2.175   2.467  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.913  -3.457   1.137  0.00  0.00           H+0
HETATM   73  H   UNK     0       4.052  -2.860  -0.791  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.837  -1.294  -1.577  0.00  0.00           H+0
HETATM   75  H   UNK     0       2.486  -2.433  -1.482  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.531  -0.436   1.523  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.102  -0.330   1.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       7.960   0.354   1.123  0.00  0.00           H+0
HETATM   79  H   UNK     0       7.846   2.669   1.652  0.00  0.00           H+0
HETATM   80  H   UNK     0       8.363   3.180  -0.009  0.00  0.00           H+0
HETATM   81  H   UNK     0      10.303   3.054   1.011  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.861   1.383  -1.611  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.619   0.140  -1.275  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.730  -1.400  -1.744  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.577  -0.999  -3.462  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.202  -1.653  -1.565  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.601  -2.728   0.216  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.834   1.889   0.880  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.648   0.451   2.813  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.089   2.031  -0.539  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.239   1.938   1.017  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.484   0.858  -2.043  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.169   0.350  -2.047  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.776  -0.875  -2.087  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.531   0.776  -1.681  0.00  0.00           H+0
HETATM   96  H   UNK     0      -3.761  -0.501  -1.710  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.054  -0.907  -1.902  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.467  -1.782   1.661  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.270  -2.429   0.024  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.275  -1.590  -0.806  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.914  -3.007   0.664  0.00  0.00           H+0
HETATM  102  H   UNK     0      -5.272  -0.357   2.532  0.00  0.00           H+0
HETATM  103  H   UNK     0      -6.959  -0.297   2.062  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.114   1.255   2.248  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3    4   50                                             
CONECT    3    2   51   52   53                                             
CONECT    4    2    5   45   54                                             
CONECT    5    4    6   55   56                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   45   57                                             
CONECT   10    9   11   12   40                                             
CONECT   11   10   58   59   60                                             
CONECT   12   10   13   61   62                                             
CONECT   13   12   14   63                                                  
CONECT   14   13   15   38                                                  
CONECT   15   14   16   40   64                                             
CONECT   16   15   17   65   66                                             
CONECT   17   16   18   67   68                                             
CONECT   18   17   19   38   69                                             
CONECT   19   18   20   21   22                                             
CONECT   20   19   70   71   72                                             
CONECT   21   19   73   74   75                                             
CONECT   22   19   23   35   76                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   33   77                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   29   78                                             
CONECT   27   26   28   79   80                                             
CONECT   28   27   81                                                       
CONECT   29   26   30   31   82                                             
CONECT   30   29   83                                                       
CONECT   31   29   32   33   84                                             
CONECT   32   31   85                                                       
CONECT   33   31   34   24   86                                             
CONECT   34   33   87                                                       
CONECT   35   22   36   37   88                                             
CONECT   36   35   89                                                       
CONECT   37   35   38   90   91                                             
CONECT   38   37   39   14   18                                             
CONECT   39   38   92   93   94                                             
CONECT   40   15   41   42   10                                             
CONECT   41   40   95   96   97                                             
CONECT   42   40   43   98   99                                             
CONECT   43   42   44   45  100                                             
CONECT   44   43  101                                                       
CONECT   45   43   46    4    9                                             
CONECT   46   45  102  103  104                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    2                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    3                                                            
CONECT   54    4                                                            
CONECT   55    5                                                            
CONECT   56    5                                                            
CONECT   57    9                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   16                                                            
CONECT   67   17                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   20                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   24                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   28                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   42                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  218    0
END

RDKit          3D

104109  0  0  0  0  0  0  0  0999 V2000
   -8.7427    0.7206    0.7172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9587   -0.0512   -0.2877 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.7354    0.0040   -1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5843    0.4274   -0.5745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5756    1.8611   -1.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2651    2.7638   -0.0021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    2.4879    0.6336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5253    3.2902    1.4477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4659    1.1777    0.2463 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1194    0.9096    0.7863 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9721    0.9058    2.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    2.0487    0.2567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8562    1.5972   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    0.3781    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2594   -0.6972    0.6474 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7581   -2.0323    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -2.2644    0.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -1.0514    0.6175 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9724   -1.4097    0.4137 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2667   -2.4813    1.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3010   -2.0200   -0.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8649   -0.2067    0.6353 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7221    0.0305   -0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0589   -0.0743   -0.0781 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6202    1.1990   -0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.0619    0.2726 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4637    2.3970    0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7620    2.2471    1.2061 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7470    0.5332   -0.8863 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0325    0.1532   -0.4897 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0059   -0.5555   -1.5844 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6068   -0.1702   -2.8844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292   -1.1086   -0.8295 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3319   -2.0979    0.0363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    1.0255    1.0465 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9230    1.0279    2.4478 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    1.3342    0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0832    0.1337   -0.1613 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1777    0.0563   -1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6518   -0.4122    0.1611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7283   -0.2553   -1.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931   -1.4987    0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0163   -1.2721    0.2327 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.7913   -2.1137    1.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5235    0.1338    0.4483 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0012    0.2259    1.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2222    0.0525    1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2345    1.5303    1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6541    1.2162    0.2446 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₆H₅₈O₁₀

Average Mass

650.8500 Da

Monoisotopic Mass

650.40300 Da

IUPAC Name

(1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20R)-4,17-dihydroxy-2,5,11,15,19,19-hexamethyl-6-(propan-2-yl)-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,20}]docos-13-en-9-one

Traditional Name

(1R,2R,4R,5R,6R,10S,11S,15S,17R,18R,20R)-4,17-dihydroxy-6-isopropyl-2,5,11,15,19,19-hexamethyl-18-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-8-oxapentacyclo[12.8.0.0^{2,11}.0^{5,10}.0^{15,20}]docos-13-en-9-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C36H58O10/c1-17(2)20-16-44-30(43)28-34(6)12-11-18-19(35(34,7)14-24(39)36(20,28)8)9-10-23-32(3,4)29(21(38)13-33(18,23)5)46-31-27(42)26(41)25(40)22(15-37)45-31/h11,17,19-29,31,37-42H,9-10,12-16H2,1-8H3/t19-,20+,21+,22+,23-,24+,25+,26-,27+,28-,29-,31-,33+,34-,35+,36-/m0/s1

InChI Key

RSMJJPJAEKNFLV-LTKLRBQVSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Xylaria sp.	NPAtlas	17284074

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	2.9	ALOGPS
logP	2.02	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	166.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	169.12 m³·mol⁻¹	ChemAxon
Polarizability	73.05 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	No	ChemAxon

External Links

NPAtlas ID

NPA011407

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00039564

Chemspider ID

17272572

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16115283

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kolokoside D (NP0006887)

MOL for NP0006887 (Kolokoside D)

3D MOL for NP0006887 (Kolokoside D)

3D SDF for NP0006887 (Kolokoside D)

3D-SDF for NP0006887 (Kolokoside D)

PDB for NP0006887 (Kolokoside D)

3D PDB for NP0006887 (Kolokoside D)

SMILES for NP0006887 (Kolokoside D)

INCHI for NP0006887 (Kolokoside D)

Structure for NP0006887 (Kolokoside D)

3D Structure for NP0006887 (Kolokoside D)