NP-MRD: Showing NP-Card for calogenin 3-O-beta-D-digitalopyranoside-20-O-beta-D-canaropyranoside (NP0028403)

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Record Information

Version

2.0

Created at

2021-06-19 20:18:05 UTC

Updated at

2021-06-29 23:55:11 UTC

NP-MRD ID

NP0028403

Secondary Accession Numbers

None

Natural Product Identification

Common Name

calogenin 3-O-beta-D-digitalopyranoside-20-O-beta-D-canaropyranoside

Provided By

JEOL Database JEOL Logo

Description

calogenin 3-O-beta-D-digitalopyranoside-20-O-beta-D-canaropyranoside is found in Periploca graeca. calogenin 3-O-beta-D-digitalopyranoside-20-O-beta-D-canaropyranoside was first documented in 2005 (Siciliano, T., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122183D          

100105  0  0  0  0            999 V2000
   -0.9521    9.4567   -4.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    9.3074   -3.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    7.9543   -2.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9769    8.0532   -1.6497 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2389    8.7804   -0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    6.6591   -1.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    6.7249    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    5.8442   -0.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313    5.6442   -2.1290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6878    4.8210   -1.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657    3.5122   -1.4256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5869    3.4626    0.0934 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5160    2.0361    0.6590 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4472    1.0156   -0.0667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9200    1.4280    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    1.1316   -1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5684   -6.0181    2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8074   -3.6427   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6436   -2.5208    0.4751 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3387   -3.1457   -0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7630   -3.6437   -0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8317   -2.8622    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
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    2.0998    6.7249    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192122183D          

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 31 32  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  6  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  3  2  1  0  0  0  0
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  2  1  1  0  0  0  0
 19 40  1  0  0  0  0
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 29 28  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
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 41 96  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028403

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(O[H])[C@@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C34H56O10/c1-17(41-26-16-25(35)27(36)18(2)42-26)22-11-14-34(39)24-8-7-20-15-21(9-12-32(20,4)23(24)10-13-33(22,34)5)44-31-29(38)30(40-6)28(37)19(3)43-31/h7,17-19,21-31,35-39H,8-16H2,1-6H3/t17-,18-,19+,21-,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,32-,33+,34-/m0/s1

> <INCHI_KEY>
BZSNMVMUVDVWRW-YZZPVVKQSA-N

> <FORMULA>
C34H56O10

> <MOLECULAR_WEIGHT>
624.812

> <EXACT_MASS>
624.387348003

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
70.31367136032699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11S,14S,15R)-14-[(1S)-1-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}ethyl]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-methoxy-6-methyloxane-3,5-diol

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.3884248246666657

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.952113430903587

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.234485028434083

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1663397747898108

> <JCHEM_POLAR_SURFACE_AREA>
147.3

> <JCHEM_REFRACTIVITY>
161.21560000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11S,14S,15R)-14-[(1S)-1-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}ethyl]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-methoxy-6-methyloxane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
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 41 96  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  C   UNK     0      -0.952   9.457  -4.467  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.302   9.307  -3.211  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.124   7.954  -2.926  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.977   8.053  -1.650  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.239   8.780  -0.655  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.361   6.659  -1.130  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.100   6.725   0.202  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.200   5.844  -0.931  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.531   5.644  -2.129  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.688   4.821  -1.912  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.366   3.512  -1.426  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.587   3.463   0.093  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.516   2.036   0.659  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.447   1.016  -0.067  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.920   1.428   0.180  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.105   1.132  -1.550  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.549   0.137  -2.260  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.121  -1.171  -1.674  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.966  -1.127  -0.139  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.184  -0.432   0.527  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.389  -1.396   0.510  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.073  -2.696   1.257  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.860  -3.479   0.681  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.341  -4.206  -0.589  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.319  -4.482   1.770  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.507  -5.703   1.234  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.369  -6.966   1.160  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.568  -6.018   2.126  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.824  -6.165   1.466  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.823  -6.629   2.520  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.210  -6.737   1.915  0.00  0.00           C+0
HETATM   32  O   UNK     0       5.183  -7.055   2.916  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.610  -5.432   1.217  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.851  -5.629   0.536  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.504  -5.004   0.241  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.807  -3.643  -0.375  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.240  -4.910   0.918  0.00  0.00           O+0
HETATM   38  C   UNK     0      -0.514  -3.562   2.713  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.029  -2.372   1.888  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.644  -2.521   0.475  0.00  0.00           C+0
HETATM   41  O   UNK     0       0.339  -3.146  -0.362  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.267   2.506  -2.158  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.044   6.976  -2.716  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.704   6.695  -3.967  0.00  0.00           O+0
HETATM   45  H   UNK     0      -0.414   8.931  -5.261  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.971  10.523  -4.710  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.988   9.114  -4.403  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.755   7.610  -3.757  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.878   8.644  -1.852  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.163   9.533  -1.137  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.010   6.160  -1.862  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.398   5.719   0.518  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.458   7.121   0.996  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.998   7.346   0.128  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.098   5.135  -2.872  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.319   3.261  -1.648  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.836   4.080   0.599  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.547   3.930   0.345  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.473   1.700   0.597  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.763   2.072   1.728  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.130   2.467  -0.090  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.180   1.328   1.240  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.612   0.815  -0.409  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.311   0.281  -3.311  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.153  -1.432  -2.121  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.830  -1.930  -2.005  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.082  -0.498   0.046  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.952  -0.279   1.590  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.246  -0.948   1.025  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.715  -1.600  -0.515  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.964  -3.337   1.251  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.911  -2.438   2.311  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.062  -4.989  -0.332  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.529  -4.667  -1.156  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.869  -3.541  -1.276  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.165  -4.883   2.345  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.118  -5.513   0.231  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.226  -6.848   0.495  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.735  -7.247   2.154  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.773  -7.812   0.800  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.730  -6.913   0.667  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.514  -7.586   2.959  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.838  -5.920   3.359  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.240  -7.562   1.192  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.056  -6.451   3.669  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.774  -4.654   1.973  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.418  -6.133   1.153  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.417  -5.730  -0.579  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.022  -3.361  -1.084  0.00  0.00           H+0
HETATM   90  H   UNK     0       4.763  -3.644  -0.908  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.832  -2.862   0.393  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.176  -3.194   3.508  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.313  -4.043   3.240  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.339  -1.451   2.393  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.067  -2.354   1.854  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.960  -3.658   0.195  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.316   2.825  -2.131  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.003   2.510  -3.224  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.798   7.427  -2.059  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.376   6.018  -3.746  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1                                                       
CONECT    3   43    4    2   48                                             
CONECT    4    3    6    5   49                                             
CONECT    5    4   50                                                       
CONECT    6    4    8    7   51                                             
CONECT    7    6   52   53   54                                             
CONECT    8    6    9                                                       
CONECT    9   43    8   10   55                                             
CONECT   10   11    9                                                       
CONECT   11   42   12   10   56                                             
CONECT   12   13   11   57   58                                             
CONECT   13   14   12   59   60                                             
CONECT   14   20   13   15   16                                             
CONECT   15   14   61   62   63                                             
CONECT   16   17   42   14                                                  
CONECT   17   16   18   64                                                  
CONECT   18   17   19   65   66                                             
CONECT   19   18   20   40   67                                             
CONECT   20   14   19   21   68                                             
CONECT   21   22   20   69   70                                             
CONECT   22   23   21   71   72                                             
CONECT   23   22   40   25   24                                             
CONECT   24   23   73   74   75                                             
CONECT   25   38   23   26   76                                             
CONECT   26   25   27   28   77                                             
CONECT   27   26   78   79   80                                             
CONECT   28   26   29                                                       
CONECT   29   30   37   28   81                                             
CONECT   30   29   31   82   83                                             
CONECT   31   30   33   32   84                                             
CONECT   32   31   85                                                       
CONECT   33   31   35   34   86                                             
CONECT   34   33   87                                                       
CONECT   35   33   37   36   88                                             
CONECT   36   35   89   90   91                                             
CONECT   37   35   29                                                       
CONECT   38   39   25   92   93                                             
CONECT   39   40   38   94   95                                             
CONECT   40   23   39   19   41                                             
CONECT   41   40   96                                                       
CONECT   42   16   11   97   98                                             
CONECT   43    9    3   44   99                                             
CONECT   44   43  100                                                       
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    9                                                            
CONECT   56   11                                                            
CONECT   57   12                                                            
CONECT   58   12                                                            
CONECT   59   13                                                            
CONECT   60   13                                                            
CONECT   61   15                                                            
CONECT   62   15                                                            
CONECT   63   15                                                            
CONECT   64   17                                                            
CONECT   65   18                                                            
CONECT   66   18                                                            
CONECT   67   19                                                            
CONECT   68   20                                                            
CONECT   69   21                                                            
CONECT   70   21                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   24                                                            
CONECT   74   24                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   27                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   31                                                            
CONECT   85   32                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   36                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   41                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  210    0
END

RDKit          3D

100105  0  0  0  0  0  0  0  0999 V2000
   -0.9521    9.4567   -4.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3015    9.3074   -3.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    7.9543   -2.9265 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9769    8.0532   -1.6497 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2389    8.7804   -0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3613    6.6591   -1.1302 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0998    6.7249    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000    5.8442   -0.9305 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5313    5.6442   -2.1290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6878    4.8210   -1.9117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3657    3.5122   -1.4256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5869    3.4626    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160    2.0361    0.6590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4472    1.0156   -0.0667 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9200    1.4280    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1047    1.1316   -1.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5485    0.1367   -2.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1206   -1.1714   -1.6740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9656   -1.1272   -0.1386 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1836   -0.4317    0.5274 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3892   -1.3956    0.5100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0727   -2.6956    1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8597   -3.4788    0.6814 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3412   -4.2056   -0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3188   -4.4825    1.7703 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5066   -5.7033    1.2336 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3692   -6.9659    1.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -6.0181    2.1259 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8236   -6.1655    1.4661 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8226   -6.6291    2.5199 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2102   -6.7373    1.9149 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1833   -7.0553    2.9157 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6099   -5.4323    1.2167 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8506   -5.6288    0.5364 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5037   -5.0044    0.2410 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8074   -3.6427   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2397   -4.9101    0.9175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5143   -3.5622    2.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -2.3715    1.8882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6436   -2.5208    0.4751 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3387   -3.1457   -0.3616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674    2.5055   -2.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444    6.9756   -2.7161 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7042    6.6948   -3.9674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    8.9313   -5.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9714   10.5228   -4.7103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9877    9.1141   -4.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    7.6100   -3.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8780    8.6440   -1.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1625    9.5325   -1.1366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0103    6.1605   -1.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3978    5.7191    0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    7.1207    0.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    7.3458    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    5.1351   -2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3191    3.2614   -1.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8355    4.0803    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5466    3.9295    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4726    1.7004    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7632    2.0725    1.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1305    2.4668   -0.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1803    1.3276    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119    0.8153   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3106    0.2811   -3.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529   -1.4321   -2.1206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8296   -1.9298   -2.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815   -0.4984    0.0459 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

C₃₄H₅₆O₁₀

Average Mass

624.8120 Da

Monoisotopic Mass

624.38735 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(1S,2R,5S,10S,11S,14S,15R)-14-[(1S)-1-{[(2S,4S,5R,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}ethyl]-11-hydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-en-5-yl]oxy}-4-methoxy-6-methyloxane-3,5-diol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])C([H])([H])[C@@]([H])(O[C@@]([H])(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]3(O[H])[C@@]4([H])C([H])([H])C([H])=C5C([H])([H])[C@@]([H])(O[C@]6([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])[C@@]6([H])O[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]23C([H])([H])[H])O[C@@]([H])(C([H])([H])[H])[C@]1([H])O[H]

InChI Identifier

InChI=1S/C34H56O10/c1-17(41-26-16-25(35)27(36)18(2)42-26)22-11-14-34(39)24-8-7-20-15-21(9-12-32(20,4)23(24)10-13-33(22,34)5)44-31-29(38)30(40-6)28(37)19(3)43-31/h7,17-19,21-31,35-39H,8-16H2,1-6H3/t17-,18-,19+,21-,22+,23-,24-,25-,26-,27-,28-,29+,30-,31-,32-,33+,34-/m0/s1

InChI Key

BZSNMVMUVDVWRW-YZZPVVKQSA-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
Periploca graeca	JEOL database	Siciliano, T., et al, J. Nat. Prod. 68, 1164 (2005)

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	2.17	ALOGPS
logP	2.39	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.23	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	147.3 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	161.22 m³·mol⁻¹	ChemAxon
Polarizability	70.31 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

Siciliano, T., et al. (2005). Siciliano, T., et al, J. Nat. Prod. 68, 1164 (2005). J. Nat. Prod..

Showing NP-Card for calogenin 3-O-beta-D-digitalopyranoside-20-O-beta-D-canaropyranoside (NP0028403)

MOL for NP0028403 (calogenin 3-O-beta-D-digitalopyranoside-20-O-beta-D-canaropyranoside)

3D MOL for NP0028403 (calogenin 3-O-beta-D-digitalopyranoside-20-O-beta-D-canaropyranoside)

3D SDF for NP0028403 (calogenin 3-O-beta-D-digitalopyranoside-20-O-beta-D-canaropyranoside)

3D-SDF for NP0028403 (calogenin 3-O-beta-D-digitalopyranoside-20-O-beta-D-canaropyranoside)

PDB for NP0028403 (calogenin 3-O-beta-D-digitalopyranoside-20-O-beta-D-canaropyranoside)

3D PDB for NP0028403 (calogenin 3-O-beta-D-digitalopyranoside-20-O-beta-D-canaropyranoside)

SMILES for NP0028403 (calogenin 3-O-beta-D-digitalopyranoside-20-O-beta-D-canaropyranoside)

INCHI for NP0028403 (calogenin 3-O-beta-D-digitalopyranoside-20-O-beta-D-canaropyranoside)

Structure for NP0028403 (calogenin 3-O-beta-D-digitalopyranoside-20-O-beta-D-canaropyranoside)

3D Structure for NP0028403 (calogenin 3-O-beta-D-digitalopyranoside-20-O-beta-D-canaropyranoside)