NP-MRD: Showing NP-Card for retusonine (NP0035722)

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Record Information

Version

2.0

Created at

2021-06-20 19:05:19 UTC

Updated at

2021-06-30 00:06:54 UTC

NP-MRD ID

NP0035722

Secondary Accession Numbers

None

Natural Product Identification

Common Name

retusonine

Provided By

JEOL Database JEOL Logo

Description

retusonine is found in Maytenus retusa. retusonine was first documented in 2010 (Oramas-Royo, S. M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121053D          

104111  0  0  0  0            999 V2000
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   -2.5726    3.7951   -2.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    4.9015   -3.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    3.9529   -1.3583 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7391    5.6724    0.6038 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9026    4.7661    1.5188 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.4424    5.5539    0.7945 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202121053D          

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M  END
> <DATABASE_ID>
NP0035722

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]23OC4=C(O[C@@]2(C(=C([H])C3([H])[H])C([H])([H])[H])C1([H])[H])C([H])=C1C(C([H])=C([H])[C@@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]([H])(C(=O)C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H])C([H])([H])[H])=C4C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H58O3/c1-25(2)30-12-11-27(4)42-16-15-28(5)43(42,23-30)45-34-22-32-31(29(6)37(34)46-42)13-14-35-39(32,8)18-20-41(10)36-21-26(3)33(44)24-38(36,7)17-19-40(35,41)9/h13-15,22,26-27,30,35-36H,1,11-12,16-21,23-24H2,2-10H3/t26-,27-,30-,35+,36-,38+,39+,40-,41+,42-,43-/m1/s1

> <INCHI_KEY>
MKOUAYFZMGOSGZ-PDIAKGPKSA-N

> <FORMULA>
C43H58O3

> <MOLECULAR_WEIGHT>
622.934

> <EXACT_MASS>
622.438595728

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
75.63378412886678

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,6R,9S,10R,12R,15S,18R,19R,26R,27R,30R)-6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0^{1,26}.0^{3,24}.0^{5,22}.0^{6,19}.0^{9,18}.0^{10,15}]tetratriaconta-3(24),4,20,22,32-pentaen-13-one

> <ALOGPS_LOGP>
9.45

> <JCHEM_LOGP>
10.365360281666664

> <ALOGPS_LOGS>
-7.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.661442313264086

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
189.06020000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.63e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,6R,9S,10R,12R,15S,18R,19R,26R,27R,30R)-6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0^{1,26}.0^{3,24}.0^{5,22}.0^{6,19}.0^{9,18}.0^{10,15}]tetratriaconta-3(24),4,20,22,32-pentaen-13-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
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 27 75  1  1
 31 81  1  0
 31 82  1  0
 30 79  1  0
 30 80  1  0
 44100  1  0
 44101  1  0
 43 98  1  0
 43 99  1  0
 34 86  1  6
 40 93  1  0
 40 94  1  0
 36 89  1  1
 35 87  1  0
 35 88  1  0
 11 63  1  0
 10 61  1  0
 10 62  1  0
  1 47  1  0
  1 48  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
 13 64  1  0
 13 65  1  0
 13 66  1  0
  8 58  1  0
  8 59  1  0
  8 60  1  0
 22 70  1  0
 22 71  1  0
 22 72  1  0
 29 76  1  0
 29 77  1  0
 29 78  1  0
 46102  1  0
 46103  1  0
 46104  1  0
 42 95  1  0
 42 96  1  0
 42 97  1  0
 37 90  1  0
 37 91  1  0
 37 92  1  0
 33 83  1  0
 33 84  1  0
 33 85  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.283   2.687  -2.969  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.573   3.795  -2.697  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.460   4.902  -3.715  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.844   3.953  -1.358  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.562   4.999  -0.491  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.739   5.672   0.604  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.903   4.766   1.519  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.748   3.615   2.085  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.483   4.332   0.954  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.442   5.554   0.795  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.470   5.045  -0.172  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.015   3.981  -0.849  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.758   3.210  -1.884  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.575   3.651  -0.447  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.342   4.229  -1.557  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.353   2.241  -0.434  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.794   1.582   0.673  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.834   0.194   0.565  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.289  -0.599   1.628  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.723   0.040   2.820  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.658   1.450   2.937  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.099   2.144   4.203  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.185   2.208   1.847  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.127   3.562   2.010  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.260  -0.798   3.911  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.960  -2.104   3.978  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.054  -2.733   2.937  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.402  -2.144   1.510  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.857  -2.393   1.025  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.441  -2.749   0.454  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.256  -4.274   0.542  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.210  -4.774   1.944  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.607  -4.126   2.173  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.328  -6.359   1.990  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.279  -7.000   0.939  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.751  -7.134   1.339  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.517  -7.934   0.285  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.857  -7.775   2.707  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.623  -8.707   2.950  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.038  -7.139   3.804  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.546  -6.995   3.422  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.044  -8.438   3.414  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.175  -6.239   4.574  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.336  -4.726   4.415  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.872  -4.303   3.017  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.258  -4.993   2.829  0.00  0.00           C+0
HETATM   47  H   UNK     0      -3.370   1.875  -2.253  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.798   2.557  -3.917  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.417   5.059  -4.006  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.019   4.672  -4.628  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.856   5.842  -3.322  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.937   2.992  -0.838  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.442   4.522  -0.036  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.974   5.805  -1.110  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.115   6.449   0.152  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.447   6.226   1.237  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.670   5.385   2.400  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.726   3.982   2.419  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.918   2.821   1.355  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.269   3.168   2.962  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.919   5.820   1.744  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.971   6.444   0.372  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.448   5.491  -0.293  0.00  0.00           H+0
HETATM   64  H   UNK     0       2.877   2.166  -1.578  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.231   3.234  -2.842  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.759   3.623  -2.046  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.169   5.304  -1.703  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.044   3.748  -2.500  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.528  -0.251  -0.378  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.643   1.670   5.079  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.190   2.103   4.290  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.801   3.196   4.238  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.899  -0.345   4.660  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.353  -2.693   4.799  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.070  -2.327   3.212  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.601  -2.251   1.815  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.002  -3.389   0.605  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.124  -1.701   0.215  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.798  -2.515  -0.559  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.544  -2.271   0.527  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.178  -4.780   0.237  0.00  0.00           H+0
HETATM   82  H   UNK     0      -0.482  -4.541  -0.223  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.114  -4.495   3.061  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.264  -4.302   1.316  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.573  -3.041   2.286  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.663  -6.700   1.658  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.894  -8.008   0.729  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.211  -6.479  -0.020  0.00  0.00           H+0
HETATM   89  H   UNK     0      -3.231  -6.156   1.414  0.00  0.00           H+0
HETATM   90  H   UNK     0      -3.130  -8.956   0.199  0.00  0.00           H+0
HETATM   91  H   UNK     0      -4.579  -8.005   0.545  0.00  0.00           H+0
HETATM   92  H   UNK     0      -3.443  -7.456  -0.697  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.139  -7.768   4.699  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.502  -6.185   4.061  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.460  -9.093   2.696  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.047  -8.907   4.401  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.109  -8.427   3.155  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.341  -6.427   5.527  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.173  -6.667   4.733  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.616  -4.231   4.634  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.019  -4.392   5.205  0.00  0.00           H+0
HETATM  102  H   UNK     0       2.643  -4.915   1.816  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.242  -6.066   3.031  0.00  0.00           H+0
HETATM  104  H   UNK     0       3.011  -4.572   3.503  0.00  0.00           H+0
CONECT    1    2   47   48                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   49   50   51                                             
CONECT    4   15    5    2   52                                             
CONECT    5    6    4   53   54                                             
CONECT    6    5    7   55   56                                             
CONECT    7    9    6    8   57                                             
CONECT    8    7   58   59   60                                             
CONECT    9   14    7   24   10                                             
CONECT   10   11    9   61   62                                             
CONECT   11   12   10   63                                                  
CONECT   12   14   11   13                                                  
CONECT   13   12   64   65   66                                             
CONECT   14    9   12   16   15                                             
CONECT   15    4   14   67   68                                             
CONECT   16   14   17                                                       
CONECT   17   23   18   16                                                  
CONECT   18   17   19   69                                                  
CONECT   19   18   20   28                                                  
CONECT   20   21   19   25                                                  
CONECT   21   23   20   22                                                  
CONECT   22   21   70   71   72                                             
CONECT   23   17   21   24                                                  
CONECT   24    9   23                                                       
CONECT   25   20   26   73                                                  
CONECT   26   25   27   74                                                  
CONECT   27   26   28   45   75                                             
CONECT   28   19   27   29   30                                             
CONECT   29   28   76   77   78                                             
CONECT   30   31   28   79   80                                             
CONECT   31   32   30   81   82                                             
CONECT   32   31   45   34   33                                             
CONECT   33   32   83   84   85                                             
CONECT   34   32   41   35   86                                             
CONECT   35   34   36   87   88                                             
CONECT   36   38   35   37   89                                             
CONECT   37   36   90   91   92                                             
CONECT   38   40   36   39                                                  
CONECT   39   38                                                            
CONECT   40   41   38   93   94                                             
CONECT   41   43   34   40   42                                             
CONECT   42   41   95   96   97                                             
CONECT   43   44   41   98   99                                             
CONECT   44   45   43  100  101                                             
CONECT   45   32   44   46   27                                             
CONECT   46   45  102  103  104                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    6                                                            
CONECT   57    7                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    8                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   13                                                            
CONECT   65   13                                                            
CONECT   66   13                                                            
CONECT   67   15                                                            
CONECT   68   15                                                            
CONECT   69   18                                                            
CONECT   70   22                                                            
CONECT   71   22                                                            
CONECT   72   22                                                            
CONECT   73   25                                                            
CONECT   74   26                                                            
CONECT   75   27                                                            
CONECT   76   29                                                            
CONECT   77   29                                                            
CONECT   78   29                                                            
CONECT   79   30                                                            
CONECT   80   30                                                            
CONECT   81   31                                                            
CONECT   82   31                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   42                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   43                                                            
CONECT   99   43                                                            
CONECT  100   44                                                            
CONECT  101   44                                                            
CONECT  102   46                                                            
CONECT  103   46                                                            
CONECT  104   46                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  222    0
END

RDKit          3D

104111  0  0  0  0  0  0  0  0999 V2000
   -3.2832    2.6865   -2.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5726    3.7951   -2.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4598    4.9015   -3.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    3.9529   -1.3583 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5624    4.9988   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7391    5.6724    0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    4.7661    1.5188 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7483    3.6152    2.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4833    4.3325    0.9543 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4424    5.5539    0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4704    5.0454   -0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152    3.9805   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    3.2096   -1.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5752    3.6506   -0.4467 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3424    4.2294   -1.5572 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    2.2407   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7937    1.5824    0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    0.1935    0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2891   -0.5991    1.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7226    0.0403    2.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575    1.4500    2.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    2.1436    4.2029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852    2.2083    1.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    3.5619    2.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598   -0.7979    3.9107 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9604   -2.1038    3.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0544   -2.7333    2.9367 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4018   -2.1445    1.5105 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8571   -2.3927    1.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4413   -2.7488    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2563   -4.2744    0.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2102   -4.7737    1.9444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6075   -4.1264    2.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -6.3590    1.9904 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2788   -7.0003    0.9390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7510   -7.1339    1.3385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5167   -7.9343    0.2851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569   -7.7753    2.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6233   -8.7067    2.9500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0383   -7.1389    3.8044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -6.9954    3.4223 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0444   -8.4385    3.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1745   -6.2386    4.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363   -4.7256    4.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8718   -4.3029    3.0168 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₈O₃

Average Mass

622.9340 Da

Monoisotopic Mass

622.43860 Da

IUPAC Name

(1R,6R,9S,10R,12R,15S,18R,19R,26R,27R,30R)-6,9,12,15,18,23,27,32-octamethyl-30-(prop-1-en-2-yl)-2,25-dioxaoctacyclo[24.5.3.0^{1,26}.0^{3,24}.0^{5,22}.0^{6,19}.0^{9,18}.0^{10,15}]tetratriaconta-3(24),4,20,22,32-pentaen-13-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C([H])=C(C([H])([H])[H])[C@]1([H])C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]23OC4=C(O[C@@]2(C(=C([H])C3([H])[H])C([H])([H])[H])C1([H])[H])C([H])=C1C(C([H])=C([H])[C@@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])[C@]3([H])C([H])([H])[C@]([H])(C(=O)C([H])([H])[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@]21C([H])([H])[H])C([H])([H])[H])=C4C([H])([H])[H]

InChI Identifier

InChI=1S/C43H58O3/c1-25(2)30-12-11-27(4)42-16-15-28(5)43(42,23-30)45-34-22-32-31(29(6)37(34)46-42)13-14-35-39(32,8)18-20-41(10)36-21-26(3)33(44)24-38(36,7)17-19-40(35,41)9/h13-15,22,26-27,30,35-36H,1,11-12,16-21,23-24H2,2-10H3/t26-,27-,30-,35+,36-,38+,39+,40-,41+,42-,43-/m1/s1

InChI Key

MKOUAYFZMGOSGZ-PDIAKGPKSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Maytenus retusa	JEOL database	Oramas-Royo, S. M., et al, J. Nat. Prod. 73, 2029 (2010)

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	9.45	ALOGPS
logP	10.37	ChemAxon
logS	-7.8	ALOGPS
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	189.06 m³·mol⁻¹	ChemAxon
Polarizability	75.63 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Oramas-Royo, S. M., et al. (2010). Oramas-Royo, S. M., et al, J. Nat. Prod. 73, 2029 (2010). J. Nat. Prod..

Showing NP-Card for retusonine (NP0035722)

MOL for NP0035722 (retusonine)

3D MOL for NP0035722 (retusonine)

3D SDF for NP0035722 (retusonine)

3D-SDF for NP0035722 (retusonine)

PDB for NP0035722 (retusonine)

3D PDB for NP0035722 (retusonine)

SMILES for NP0035722 (retusonine)

INCHI for NP0035722 (retusonine)

Structure for NP0035722 (retusonine)

3D Structure for NP0035722 (retusonine)