NP-MRD: Showing NP-Card for Salicifoline (NP0025445)

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Record Information

Version

1.0

Created at

2021-06-19 17:34:16 UTC

Updated at

2021-06-29 23:50:25 UTC

NP-MRD ID

NP0025445

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Salicifoline

Provided By

JEOL Database JEOL Logo

Description

Salicifoline is found in Euphorbia salicifolia and Magnolia acuminata. It was first documented in 2001 (Hohmann, J., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119343D          

103106  0  0  0  0            999 V2000
   -5.0328   -4.1730    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -3.0230    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -2.7120   -1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -2.3764    1.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834   -1.2074    0.6588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7847   -0.0072    0.5638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8616    0.6948    1.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    0.2802    2.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    1.0353    3.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192119343D          

103106  0  0  0  0            999 V2000
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  5  4  1  0  0  0  0
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  6  7  1  0  0  0  0
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  2  1  1  0  0  0  0
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  2  3  2  0  0  0  0
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  8  9  1  0  0  0  0
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 43 92  1  0  0  0  0
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 43 94  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025445

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]12C([H])([H])[C@]3(O[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])[C@]([H])(C(=O)[C@@]1(OC(=O)C([H])([H])[H])C([H])([H])[C@](OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H50O17/c1-15(2)30(44)52-33(12)13-36(51-22(9)42)23(26(33)47-18(5)38)27(48-19(6)39)34(45)14-35(16(3)25(36)43)31(53-35)32(10,11)28(49-20(7)40)24(46-17(4)37)29(34)50-21(8)41/h15-16,23-24,26-29,31,45H,13-14H2,1-12H3/t16-,23+,24-,26+,27+,28+,29+,31-,33+,34-,35-,36+/m0/s1

> <INCHI_KEY>
CCODQELMBJQZIT-JCXUBRIRSA-N

> <FORMULA>
C36H50O17

> <MOLECULAR_WEIGHT>
754.779

> <EXACT_MASS>
754.30480015

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
73.80349484030882

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4R,6R,7R,8S,9R,10S,11R,12S,13S,15S)-4,7,9,11,12,13-hexakis(acetyloxy)-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.0^{1,15}.0^{4,8}]heptadecan-6-yl 2-methylpropanoate

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
0.8687675236666675

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.97813307466933

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.655224544212832

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8222400102287226

> <JCHEM_POLAR_SURFACE_AREA>
233.92999999999995

> <JCHEM_REFRACTIVITY>
172.12840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,4R,6R,7R,8S,9R,10S,11R,12S,13S,15S)-4,7,9,11,12,13-hexakis(acetyloxy)-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.0^{1,15}.0^{4,8}]heptadecan-6-yl 2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
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   -3.8616    0.6948    1.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
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 48 98  1  0
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 43 92  1  0
 43 93  1  0
 43 94  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      -5.033  -4.173   0.668  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.276  -3.023   0.080  0.00  0.00           C+0
HETATM    3  O   UNK     0      -4.292  -2.712  -1.102  0.00  0.00           O+0
HETATM    4  O   UNK     0      -3.584  -2.376   1.051  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.783  -1.207   0.659  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.785  -0.007   0.564  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.862   0.695   1.833  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.821   0.280   2.713  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.687   1.035   4.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.673  -0.568   2.493  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.662   1.018  -0.606  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.662   2.180  -0.347  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.118   0.325  -1.920  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.323   1.658  -0.898  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.300   0.694  -1.128  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.965   1.695  -0.171  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.766   1.222   1.234  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.410  -0.262   1.453  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.331  -0.254   2.720  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.703  -1.081   1.775  0.00  0.00           C+0
HETATM   21  O   UNK     0      -1.309  -2.414   2.232  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.888  -2.860   3.386  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.437  -4.258   3.674  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.657  -2.228   4.095  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.594  -0.914   0.414  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.984  -2.207   0.975  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.636  -3.328   0.284  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.136  -4.557   0.980  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.007  -3.348  -0.764  0.00  0.00           O+0
HETATM   30  C   UNK     0       1.916  -0.100   0.224  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.184  -0.956  -0.022  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.977  -1.777  -1.193  0.00  0.00           O+0
HETATM   33  C   UNK     0       3.563  -3.003  -1.212  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.300  -3.672  -2.526  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.202  -3.500  -0.299  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.242   0.130  -0.313  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.564  -0.368  -0.895  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.499   0.999   0.820  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.996   0.488   1.978  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.259  -0.689   2.169  0.00  0.00           O+0
HETATM   41  C   UNK     0       5.136   1.593   3.007  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.781   1.866   3.649  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.177   1.220   4.059  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.495   1.006  -1.339  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.974   0.931  -0.959  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.258   0.377  -2.075  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.224   1.067  -3.244  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.462   0.297  -4.277  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.726   2.167  -3.421  0.00  0.00           O+0
HETATM   50  C   UNK     0       1.488   2.308  -0.429  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.234   3.025   0.246  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.036   2.718  -0.688  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.264   4.099  -0.091  0.00  0.00           C+0
HETATM   54  H   UNK     0      -5.766  -3.803   1.389  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.561  -4.705  -0.128  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.338  -4.867   1.147  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.317  -1.450  -0.300  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.778  -0.446   0.401  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.433   0.671   4.713  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.693   0.872   4.424  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.860   2.100   3.824  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.343   2.799   0.499  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.736   2.846  -1.215  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.669   1.801  -0.137  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.136   1.034  -2.757  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.437  -0.482  -2.206  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.127  -0.093  -1.827  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.449   2.419  -1.669  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.626   1.515   1.843  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.033   1.822   1.692  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.599  -1.181   2.878  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.146  -0.589   2.646  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.914  -4.611   4.594  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.734  -4.919   2.856  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.354  -4.277   3.815  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.100  -1.071  -0.545  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.287  -5.193   1.243  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.672  -4.296   1.897  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.821  -5.095   0.320  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.097   0.439   1.163  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.411  -1.557   0.863  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.762  -4.664  -2.527  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.224  -3.789  -2.676  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.740  -3.082  -3.335  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.262   0.465  -1.032  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.053  -1.080  -0.223  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.431  -0.863  -1.863  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.492   2.495   2.493  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.855   2.663   4.396  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.388   0.970   4.142  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.046   2.174   2.899  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.325   2.041   4.768  0.00  0.00           H+0
HETATM   93  H   UNK     0       5.874   0.332   4.626  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.142   0.999   3.590  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.657   0.611  -2.349  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.876   2.034  -1.331  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.526   0.817  -5.237  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.588   0.224  -3.984  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.899  -0.698  -4.395  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.077   2.832  -1.771  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.149   4.105   0.998  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.414   4.856  -0.500  0.00  0.00           H+0
HETATM  103  H   UNK     0      -1.291   4.408  -0.317  0.00  0.00           H+0
CONECT    1    2   54   55   56                                             
CONECT    2    4    1    3                                                  
CONECT    3    2                                                            
CONECT    4    5    2                                                       
CONECT    5    4    6   20   57                                             
CONECT    6    7   11    5   58                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   59   60   61                                             
CONECT   10    8                                                            
CONECT   11   13   14   12    6                                             
CONECT   12   11   62   63   64                                             
CONECT   13   11   65   66   67                                             
CONECT   14   11   16   15   68                                             
CONECT   15   14   16                                                       
CONECT   16   52   14   15   17                                             
CONECT   17   18   16   69   70                                             
CONECT   18   19   25   20   17                                             
CONECT   19   18   71                                                       
CONECT   20   21    5   18   72                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22   73   74   75                                             
CONECT   24   22                                                            
CONECT   25   26   30   18   76                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   77   78   79                                             
CONECT   29   27                                                            
CONECT   30   31   80   25   45                                             
CONECT   31   32   36   30   81                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33   82   83   84                                             
CONECT   35   33                                                            
CONECT   36   44   37   31   38                                             
CONECT   37   36   85   86   87                                             
CONECT   38   39   36                                                       
CONECT   39   38   41   40                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43   88                                             
CONECT   42   41   89   90   91                                             
CONECT   43   41   92   93   94                                             
CONECT   44   45   36   95   96                                             
CONECT   45   46   44   50   30                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47   97   98   99                                             
CONECT   49   47                                                            
CONECT   50   52   45   51                                                  
CONECT   51   50                                                            
CONECT   52   16   50   53  100                                             
CONECT   53   52  101  102  103                                             
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    1                                                            
CONECT   57    5                                                            
CONECT   58    6                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61    9                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   12                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   13                                                            
CONECT   68   14                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   19                                                            
CONECT   72   20                                                            
CONECT   73   23                                                            
CONECT   74   23                                                            
CONECT   75   23                                                            
CONECT   76   25                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   34                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   41                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
CONECT   91   42                                                            
CONECT   92   43                                                            
CONECT   93   43                                                            
CONECT   94   43                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
CONECT   97   48                                                            
CONECT   98   48                                                            
CONECT   99   48                                                            
CONECT  100   52                                                            
CONECT  101   53                                                            
CONECT  102   53                                                            
CONECT  103   53                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  212    0
END

RDKit          3D

103106  0  0  0  0  0  0  0  0999 V2000
   -5.0328   -4.1730    0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764   -3.0230    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2915   -2.7120   -1.1016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5843   -2.3764    1.0514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834   -1.2074    0.6588 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7847   -0.0072    0.5638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8616    0.6948    1.8326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8209    0.2802    2.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6872    1.0353    3.9998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6726   -0.5680    2.4929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6617    1.0183   -0.6057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6624    2.1798   -0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184    0.3254   -1.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3233    1.6584   -0.8976 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2995    0.6936   -1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9651    1.6952   -0.1706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7656    1.2223    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4095   -0.2623    1.4526 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3311   -0.2541    2.7200 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033   -1.0810    1.7754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3087   -2.4141    2.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -2.8601    3.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -4.2585    3.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6571   -2.2280    4.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5936   -0.9139    0.4136 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9836   -2.2066    0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   -3.3276    0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1358   -4.5574    0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0069   -3.3479   -0.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157   -0.1000    0.2236 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1835   -0.9558   -0.0219 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9774   -1.7769   -1.1933 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5627   -3.0030   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3003   -3.6719   -2.5263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2020   -3.5000   -0.2987 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2415    0.1301   -0.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5640   -0.3684   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    0.9990    0.8201 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9964    0.4883    1.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -0.6888    2.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1364    1.5933    3.0074 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7811    1.8658    3.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    1.2198    4.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4952    1.0063   -1.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742    0.9314   -0.9594 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2583    0.3770   -2.0747 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245    1.0671   -3.2444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4620    0.2967   -4.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7262    2.1667   -3.4212 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4878    2.3082   -0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2343    3.0247    0.2455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0361    2.7184   -0.6879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2643    4.0989   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7661   -3.8031    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5612   -4.7049   -0.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378   -4.8672    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175   -1.4502   -0.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7782   -0.4457    0.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4325    0.6714    4.7127 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

C₃₆H₅₀O₁₇

Average Mass

754.7790 Da

Monoisotopic Mass

754.30480 Da

IUPAC Name

(1S,2R,4R,6R,7R,8S,9R,10S,11R,12S,13S,15S)-4,7,9,11,12,13-hexakis(acetyloxy)-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.0^{1,15}.0^{4,8}]heptadecan-6-yl 2-methylpropanoate

Traditional Name

(1S,2R,4R,6R,7R,8S,9R,10S,11R,12S,13S,15S)-4,7,9,11,12,13-hexakis(acetyloxy)-10-hydroxy-2,6,14,14-tetramethyl-3-oxo-16-oxatetracyclo[8.6.1.0^{1,15}.0^{4,8}]heptadecan-6-yl 2-methylpropanoate

CAS Registry Number

Not Available

SMILES

[H]O[C@]12C([H])([H])[C@]3(O[C@@]3([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]1([H])OC(=O)C([H])([H])[H])[C@]([H])(C(=O)[C@@]1(OC(=O)C([H])([H])[H])C([H])([H])[C@](OC(=O)C([H])(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]1([H])[C@@]2([H])OC(=O)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C36H50O17/c1-15(2)30(44)52-33(12)13-36(51-22(9)42)23(26(33)47-18(5)38)27(48-19(6)39)34(45)14-35(16(3)25(36)43)31(53-35)32(10,11)28(49-20(7)40)24(46-17(4)37)29(34)50-21(8)41/h15-16,23-24,26-29,31,45H,13-14H2,1-12H3/t16-,23+,24-,26+,27+,28+,29+,31-,33+,34-,35-,36+/m0/s1

InChI Key

CCODQELMBJQZIT-JCXUBRIRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, C₆D₆ at 335K, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, C₆D₆ at 335K, 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
Euphorbia salicifolia	JEOL database	Hohmann, J., et al, Tetrahedron Letts. 42, 6581 (2001)
Magnolia accuminata	LOTUS Database	35616633

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	2.36	ALOGPS
logP	0.87	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	12.66	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	233.93 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	172.13 m³·mol⁻¹	ChemAxon
Polarizability	73.8 Å³	ChemAxon
Number of Rings	4	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

Hohmann, J., et al. (2001). Hohmann, J., et al, Tetrahedron Letts. 42, 6581 (2001). Tetrahedron Lett.

Showing NP-Card for Salicifoline (NP0025445)

MOL for NP0025445 (Salicifoline)

3D MOL for NP0025445 (Salicifoline)

3D SDF for NP0025445 (Salicifoline)

3D-SDF for NP0025445 (Salicifoline)

PDB for NP0025445 (Salicifoline)

3D PDB for NP0025445 (Salicifoline)

SMILES for NP0025445 (Salicifoline)

INCHI for NP0025445 (Salicifoline)

Structure for NP0025445 (Salicifoline)

3D Structure for NP0025445 (Salicifoline)