NP-MRD: Showing NP-Card for caucasicoside H (NP0040826)

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Record Information

Version

2.0

Created at

2021-06-20 22:53:13 UTC

Updated at

2021-06-30 00:14:57 UTC

NP-MRD ID

NP0040826

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caucasicoside H

Provided By

JEOL Database JEOL Logo

Description

caucasicoside H is found in Helleborus caucasicus. caucasicoside H was first documented in 2011 (Muzashvili, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100533D          

 97102  0  0  0  0            999 V2000
   -2.2623   -2.5018   -3.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6234   -5.5295   -1.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6793   -6.5382   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0187   -3.5279    1.9824 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212100533D          

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 22 68  1  6  0  0  0
  1 44  1  0  0  0  0
  1 45  1  0  0  0  0
  1 46  1  0  0  0  0
  4 47  1  0  0  0  0
  4 48  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6 51  1  1  0  0  0
  8 55  1  0  0  0  0
  8 56  1  0  0  0  0
 31 81  1  0  0  0  0
 34 85  1  0  0  0  0
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 36 87  1  0  0  0  0
 36 88  1  0  0  0  0
 39 91  1  0  0  0  0
  7 52  1  0  0  0  0
  7 53  1  0  0  0  0
  7 54  1  0  0  0  0
 10 57  1  6  0  0  0
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 20 67  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 12 58  1  1  0  0  0
 14 61  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])[C@]3([H])[C@]([H])(O2)C([H])([H])[C@]2([H])[C@]4([H])C([H])([H])C([H])([H])[C@]5([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]5(C([H])([H])[H])[C@@]4([H])[C@]([H])(O[H])C([H])([H])[C@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O10/c1-15(14-41-31-30(40)29(39)28(38)24(13-34)43-31)5-8-22-16(2)26-23(42-22)11-20-19-7-6-17-9-18(35)10-25(37)33(17,4)27(19)21(36)12-32(20,26)3/h15,17-21,23-31,34-40H,5-14H2,1-4H3/t15-,17-,18-,19+,20-,21-,23-,24-,25-,26-,27-,28-,29+,30-,31-,32+,33-/m1/s1

> <INCHI_KEY>
GDOILMZDFKWQGX-BFULLNODSA-N

> <FORMULA>
C33H54O10

> <MOLECULAR_WEIGHT>
610.785

> <EXACT_MASS>
610.371697939

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
67.26225795973683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,8R,9S,11R,12S,13S,14R,16R,18R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-6-ene-11,14,16-triol

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
-0.13315606966666754

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.173915278383856

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207868784325973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7257484030196926

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
158.07460000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,8R,9S,11R,12S,13S,14R,16R,18R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-6-ene-11,14,16-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97102  0  0  0  0  0  0  0  0999 V2000
   -2.2623   -2.5018   -3.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -2.1981   -3.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6793   -6.5382   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -5.1998    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1100   -4.2711    3.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
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 31 81  1  0
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  7 52  1  0
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 12 58  1  1
 14 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      -2.262  -2.502  -3.647  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.844  -2.198  -3.970  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.237  -2.980  -3.880  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.338  -4.358  -3.300  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.698  -4.222  -1.817  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.623  -5.529  -1.008  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.679  -6.538  -1.453  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.792  -5.200   0.486  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.321  -4.397   0.891  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.019  -3.528   1.982  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.110  -4.271   3.193  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.090  -4.902   3.667  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.096  -6.408   3.366  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.104  -7.100   4.100  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.389  -4.243   3.175  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.477  -4.565   4.050  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.161  -2.741   3.120  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.401  -2.077   2.819  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.110  -2.423   2.055  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.572  -1.130   2.382  0.00  0.00           O+0
HETATM   21  O   UNK     0       1.444  -2.375  -4.238  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.046  -1.113  -4.800  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.898   0.026  -4.238  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.888   1.102  -3.795  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.418   2.154  -2.793  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.683   2.834  -3.356  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.470   3.645  -2.333  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.582   4.093  -1.173  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.298   5.148  -0.310  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.371   4.563   0.599  0.00  0.00           C+0
HETATM   31  O   UNK     0       4.907   5.587   1.429  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.809   3.449   1.465  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.177   2.351   0.613  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.657   1.344   1.482  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.052   2.855  -0.358  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.829   3.354   0.459  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.642   1.643  -1.344  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.440   0.782  -0.859  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.737   0.059   0.342  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.014  -0.280  -1.873  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.306   0.271  -3.280  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.601   1.098  -3.249  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.403  -0.836  -4.376  0.00  0.00           C+0
HETATM   44  H   UNK     0      -2.415  -3.555  -3.396  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.901  -2.272  -4.506  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.604  -1.908  -2.795  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.101  -4.930  -3.839  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.606  -4.901  -3.415  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.014  -3.491  -1.365  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.705  -3.792  -1.724  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.372  -5.968  -1.155  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.631  -7.445  -0.841  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.527  -6.838  -2.494  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.689  -6.123  -1.363  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.742  -4.676   0.646  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.797  -6.115   1.086  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.944  -3.037   1.795  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.060  -4.807   4.760  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.262  -6.597   2.301  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.127  -6.851   3.620  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.871  -6.495   4.193  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.678  -4.609   2.182  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.145  -3.868   3.878  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.860  -2.367   4.107  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.167  -1.132   2.739  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.591  -2.306   1.076  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.083  -0.815   1.587  0.00  0.00           H+0
HETATM   68  H   UNK     0       1.140  -1.178  -5.892  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.564   0.413  -5.016  0.00  0.00           H+0
HETATM   70  H   UNK     0       2.528  -0.318  -3.410  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.577   1.642  -4.703  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.637   2.926  -2.731  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.381   3.492  -4.181  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.376   2.107  -3.791  0.00  0.00           H+0
HETATM   75  H   UNK     0       4.308   3.042  -1.964  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.918   4.509  -2.838  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.722   4.614  -1.617  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.562   5.687   0.300  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.743   5.924  -0.946  0.00  0.00           H+0
HETATM   80  H   UNK     0       5.200   4.178  -0.005  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.183   5.965   1.958  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.609   3.027   2.087  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.088   3.843   2.193  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.973   1.875   0.028  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.374   1.079   2.089  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.016   3.662  -0.209  0.00  0.00           H+0
HETATM   87  H   UNK     0       1.073   4.220   1.082  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.436   2.594   1.140  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.508   0.965  -1.385  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.427   1.414  -0.647  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.403   0.581   0.845  0.00  0.00           H+0
HETATM   92  H   UNK     0      -0.854  -0.818  -1.468  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.813  -1.030  -1.912  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.846   1.488  -4.243  0.00  0.00           H+0
HETATM   95  H   UNK     0      -2.449   0.492  -2.915  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.526   1.958  -2.577  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.967  -0.475  -5.247  0.00  0.00           H+0
CONECT    1    2   44   45   46                                             
CONECT    2    3   43    1                                                  
CONECT    3   21    2    4                                                  
CONECT    4    3    5   47   48                                             
CONECT    5    4    6   49   50                                             
CONECT    6    5    8    7   51                                             
CONECT    7    6   52   53   54                                             
CONECT    8    6    9   55   56                                             
CONECT    9    8   10                                                       
CONECT   10   19   11    9   57                                             
CONECT   11   12   10                                                       
CONECT   12   15   11   13   58                                             
CONECT   13   14   12   59   60                                             
CONECT   14   13   61                                                       
CONECT   15   17   12   16   62                                             
CONECT   16   15   63                                                       
CONECT   17   19   15   18   64                                             
CONECT   18   17   65                                                       
CONECT   19   10   17   20   66                                             
CONECT   20   19   67                                                       
CONECT   21    3   22                                                       
CONECT   22   23   43   21   68                                             
CONECT   23   24   22   69   70                                             
CONECT   24   25   41   23   71                                             
CONECT   25   24   26   37   72                                             
CONECT   26   27   25   73   74                                             
CONECT   27   28   26   75   76                                             
CONECT   28   35   27   29   77                                             
CONECT   29   30   28   78   79                                             
CONECT   30   31   32   29   80                                             
CONECT   31   30   81                                                       
CONECT   32   30   33   82   83                                             
CONECT   33   35   34   32   84                                             
CONECT   34   33   85                                                       
CONECT   35   33   28   36   37                                             
CONECT   36   35   86   87   88                                             
CONECT   37   38   35   25   89                                             
CONECT   38   37   40   39   90                                             
CONECT   39   38   91                                                       
CONECT   40   41   38   92   93                                             
CONECT   41   40   24   43   42                                             
CONECT   42   41   94   95   96                                             
CONECT   43    2   41   22   97                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48    4                                                            
CONECT   49    5                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57   10                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   14                                                            
CONECT   62   15                                                            
CONECT   63   16                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   19                                                            
CONECT   67   20                                                            
CONECT   68   22                                                            
CONECT   69   23                                                            
CONECT   70   23                                                            
CONECT   71   24                                                            
CONECT   72   25                                                            
CONECT   73   26                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   29                                                            
CONECT   79   29                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   32                                                            
CONECT   83   32                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   36                                                            
CONECT   89   37                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  204    0
END

RDKit          3D

97102  0  0  0  0  0  0  0  0999 V2000
   -2.2623   -2.5018   -3.6468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8437   -2.1981   -3.9697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374   -2.9801   -3.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376   -4.3577   -3.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6979   -4.2216   -1.8173 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -5.5295   -1.0081 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6793   -6.5382   -1.4531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7919   -5.1998    0.4856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3212   -4.3974    0.8905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0187   -3.5279    1.9824 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1100   -4.2711    3.1930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899   -4.9021    3.6666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0957   -6.4079    3.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1043   -7.0997    4.0999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3890   -4.2429    3.1750 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4771   -4.5652    4.0504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1614   -2.7412    3.1203 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4014   -2.0774    2.8194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1096   -2.4226    2.0554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5720   -1.1298    2.3821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4439   -2.3752   -4.2382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -1.1129   -4.8004 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8976    0.0262   -4.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    1.1016   -3.7954 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4176    2.1542   -2.7933 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6834    2.8343   -3.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4700    3.6450   -2.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5822    4.0927   -1.1729 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2981    5.1481   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    4.5630    0.5986 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9074    5.5871    1.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8091    3.4486    1.4649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    2.3508    0.6131 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6571    1.3436    1.4816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    2.8546   -0.3577 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8288    3.3541    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6423    1.6428   -1.3440 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4395    0.7816   -0.8590 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7366    0.0590    0.3418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136   -0.2800   -1.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    0.2709   -3.2804 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6011    1.0979   -3.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034   -0.8358   -4.3763 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4153   -3.5551   -3.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -2.2718   -4.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042   -1.9083   -2.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -4.9299   -3.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061   -4.9008   -3.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141   -3.4912   -1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048   -3.7918   -1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723   -5.9677   -1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6309   -7.4448   -0.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -6.8384   -2.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888   -6.1232   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423   -4.6761    0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -6.1149    1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9438   -3.0369    1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595   -4.8067    4.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2625   -6.5968    2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1270   -6.8508    3.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -6.4953    4.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -4.6090    2.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1452   -3.8678    3.8782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -2.3668    4.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1671   -1.1317    2.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5908   -2.3060    1.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0827   -0.8145    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1404   -1.1776   -5.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.4126   -5.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5277   -0.3178   -3.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    1.6419   -4.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    2.9259   -2.7313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3809    3.4919   -4.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    2.1070   -3.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    3.0425   -1.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9184    4.5091   -2.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7218    4.6142   -1.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616    5.6871    0.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    5.9244   -0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004    4.1782   -0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1833    5.9648    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093    3.0269    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885    3.8428    2.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9732    1.8749    0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745    1.0789    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    3.6619   -0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    4.2198    1.0817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355    2.5944    1.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5077    0.9654   -1.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    1.4136   -0.6465 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033    0.5806    0.8447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543   -0.8182   -1.4685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8125   -1.0305   -1.9120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.4884   -4.2429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4493    0.4917   -2.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5258    1.9581   -2.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9665   -0.4754   -5.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
 21  3  1  0
  3  2  2  0
  2 43  1  0
 35 33  1  0
  2  1  1  0
 35 28  1  0
  3  4  1  0
  4  5  1  0
 37 38  1  0
  5  6  1  0
 25 24  1  0
  6  8  1  0
 41 40  1  0
 30 31  1  0
 40 38  1  0
 33 34  1  0
 41 24  1  0
 35 36  1  1
 32 30  1  0
 38 39  1  0
 32 33  1  0
  6  7  1  0
 30 29  1  0
  8  9  1  0
 24 23  1  0
 23 22  1  0
 43 41  1  0
 35 37  1  0
 41 42  1  1
 43 22  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 37 25  1  0
 10 19  1  0
 19 17  1  0
 17 15  1  0
 15 12  1  0
 12 11  1  0
 11 10  1  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
 29 28  1  0
 13 14  1  0
 22 21  1  0
 28 77  1  6
 12 13  1  0
 10  9  1  0
 32 82  1  0
 32 83  1  0
 30 80  1  6
 29 78  1  0
 29 79  1  0
 33 84  1  6
 27 75  1  0
 27 76  1  0
 26 73  1  0
 26 74  1  0
 37 89  1  6
 25 72  1  1
 40 92  1  0
 40 93  1  0
 38 90  1  1
 24 71  1  6
 23 69  1  0
 23 70  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
 43 97  1  6
 22 68  1  6
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  4 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  1
  8 55  1  0
  8 56  1  0
 31 81  1  0
 34 85  1  0
 36 86  1  0
 36 87  1  0
 36 88  1  0
 39 91  1  0
  7 52  1  0
  7 53  1  0
  7 54  1  0
 10 57  1  6
 15 62  1  6
 16 63  1  0
 17 64  1  1
 18 65  1  0
 19 66  1  6
 20 67  1  0
 13 59  1  0
 13 60  1  0
 12 58  1  1
 14 61  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₅₄O₁₀

Average Mass

610.7850 Da

Monoisotopic Mass

610.37170 Da

IUPAC Name

(1S,2R,4R,8R,9S,11R,12S,13S,14R,16R,18R)-7,9,13-trimethyl-6-[(3R)-3-methyl-4-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl]-5-oxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-6-ene-11,14,16-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@@]1([H])O[C@@]([H])(OC([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C2=C(C([H])([H])[H])[C@]3([H])[C@]([H])(O2)C([H])([H])[C@]2([H])[C@]4([H])C([H])([H])C([H])([H])[C@]5([H])C([H])([H])[C@@]([H])(O[H])C([H])([H])[C@@]([H])(O[H])[C@]5(C([H])([H])[H])[C@@]4([H])[C@]([H])(O[H])C([H])([H])[C@]32C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C33H54O10/c1-15(14-41-31-30(40)29(39)28(38)24(13-34)43-31)5-8-22-16(2)26-23(42-22)11-20-19-7-6-17-9-18(35)10-25(37)33(17,4)27(19)21(36)12-32(20,26)3/h15,17-21,23-31,34-40H,5-14H2,1-4H3/t15-,17-,18-,19+,20-,21-,23-,24-,25-,26-,27-,28-,29+,30-,31-,32+,33-/m1/s1

InChI Key

GDOILMZDFKWQGX-BFULLNODSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Helleborus caucasicus	JEOL database	Muzashvili, T., et al, Phytochem. 72, 2180 (2011)

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	0.88	ALOGPS
logP	-0.13	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-2.7	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	7	ChemAxon
Refractivity	158.07 m³·mol⁻¹	ChemAxon
Polarizability	67.26 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

Not Available

References

General References

Muzashvili, T., et al. (2011). Muzashvili, T., et al, Phytochem. 72, 2180 (2011). Phytochem..

Showing NP-Card for caucasicoside H (NP0040826)

MOL for NP0040826 (caucasicoside H)

3D MOL for NP0040826 (caucasicoside H)

3D SDF for NP0040826 (caucasicoside H)

3D-SDF for NP0040826 (caucasicoside H)

PDB for NP0040826 (caucasicoside H)

3D PDB for NP0040826 (caucasicoside H)

SMILES for NP0040826 (caucasicoside H)

INCHI for NP0040826 (caucasicoside H)

Structure for NP0040826 (caucasicoside H)

3D Structure for NP0040826 (caucasicoside H)