NP-MRD: Showing NP-Card for 12-deoxyphorbol-13alpha-pentadecanoate (NP0032969)

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Record Information

Version

2.0

Created at

2021-06-19 23:38:34 UTC

Updated at

2021-06-30 00:02:28 UTC

NP-MRD ID

NP0032969

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-deoxyphorbol-13alpha-pentadecanoate

Provided By

JEOL Database JEOL Logo

Description

12-deoxyphorbol-13alpha-pentadecanoate is found in Neoboutonia macrocalyx. 12-deoxyphorbol-13alpha-pentadecanoate was first documented in 2007 (Kirira, P. G., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101383D          

 97100  0  0  0  0            999 V2000
    0.9548   -8.4085   -4.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -9.6714   -4.6106 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2395   -9.4136   -3.9827 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5560   -8.7445   -1.9339 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5346   -8.3273   -0.4604 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9754   -6.9200   -0.2337 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0951   -6.5098    1.2366 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4390   -5.1614    1.5484 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1260   -3.9769    0.8633 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4975   -2.6497    1.2961 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.5407    3.9140    1.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1745    5.1552   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 97100  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202101383D          

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 31 85  1  0  0  0  0
 35 86  1  0  0  0  0
 35 87  1  0  0  0  0
 35 88  1  0  0  0  0
 21 74  1  0  0  0  0
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 27 80  1  0  0  0  0
 27 81  1  0  0  0  0
 28 82  1  0  0  0  0
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  7 56  1  0  0  0  0
  6 53  1  0  0  0  0
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  5 51  1  0  0  0  0
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  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  2 45  1  0  0  0  0
  2 46  1  0  0  0  0
 23 77  1  0  0  0  0
  1 42  1  0  0  0  0
  1 43  1  0  0  0  0
  1 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032969

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@]2(O[H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-29(37)41-34-21-25(3)35(40)27(30(34)32(34,4)5)20-26(23-36)22-33(39)28(35)19-24(2)31(33)38/h19-20,25,27-28,30,36,39-40H,6-18,21-23H2,1-5H3/t25-,27+,28-,30-,33+,34+,35-/m1/s1

> <INCHI_KEY>
YDMZHXURMCTAAV-HLFBXVGTSA-N

> <FORMULA>
C35H56O6

> <MOLECULAR_WEIGHT>
572.827

> <EXACT_MASS>
572.407689523

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
67.68375214832139

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,6S,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl pentadecanoate

> <ALOGPS_LOGP>
6.02

> <JCHEM_LOGP>
6.728949373

> <ALOGPS_LOGS>
-6.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.007139468928134

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.57463336323649

> <JCHEM_PKA_STRONGEST_BASIC>
-2.73161300855332

> <JCHEM_POLAR_SURFACE_AREA>
104.06

> <JCHEM_REFRACTIVITY>
163.5051

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,6S,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl pentadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 97100  0  0  0  0  0  0  0  0999 V2000
    0.9548   -8.4085   -4.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 44  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       0.955  -8.409  -4.814  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.132  -9.671  -4.611  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.240  -9.414  -3.983  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.160  -8.888  -2.547  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.556  -8.745  -1.934  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.535  -8.327  -0.460  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.975  -6.920  -0.234  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.095  -6.510   1.237  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.439  -5.161   1.548  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.126  -3.977   0.863  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.498  -2.650   1.296  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.215  -1.421   0.729  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.110  -1.306  -0.795  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.743  -0.021  -1.327  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.019   1.222  -0.878  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.535   2.128  -0.235  0.00  0.00           O+0
HETATM   17  O   UNK     0      -0.722   1.209  -1.296  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.126   2.328  -0.923  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.075   3.524  -1.810  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.109   4.909  -1.155  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.607   5.936  -2.052  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.324   4.966   0.361  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.723   4.658   0.416  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.541   3.914   1.154  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.395   3.801   2.661  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.392   4.456   3.532  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.355   4.104   5.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.539   4.964   5.688  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.325   5.579   3.161  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.686   6.709   2.354  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.587   7.837   2.330  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.571   7.214   3.053  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.640   7.487   4.247  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.692   7.379   2.116  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.001   7.939   2.512  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.245   6.957   0.929  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.177   6.426   0.919  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.407   2.523   0.547  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.480   1.896  -0.342  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.737   0.418  -0.124  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.739   2.627  -0.731  0.00  0.00           C+0
HETATM   42  H   UNK     0       0.400  -7.668  -5.398  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.877  -8.645  -5.354  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.238  -7.956  -3.859  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.698 -10.380  -3.994  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.018 -10.149  -5.586  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.801 -10.356  -3.989  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.802  -8.707  -4.605  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.560  -9.574  -1.937  0.00  0.00           H+0
HETATM   50  H   UNK     0      -0.656  -7.917  -2.541  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.080  -9.705  -2.008  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.142  -8.020  -2.513  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.953  -9.055   0.119  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.563  -8.369  -0.079  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.521  -6.212  -0.867  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.922  -6.882  -0.531  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.152  -6.480   1.528  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.617  -7.274   1.861  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.381  -5.192   1.262  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.467  -5.013   2.635  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.042  -4.084  -0.223  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.194  -3.977   1.113  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.521  -2.582   2.391  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.441  -2.627   1.002  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.772  -0.532   1.195  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.270  -1.440   1.027  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.058  -1.363  -1.097  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.624  -2.152  -1.264  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.752  -0.025  -2.423  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.787   0.050  -0.999  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.092   3.472  -2.221  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.591   3.439  -2.679  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.175   5.155  -1.211  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.353   5.773  -3.106  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.301   6.960  -1.818  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.695   5.868  -1.955  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.878   3.704   0.249  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.587   4.221   1.027  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.058   3.041   3.084  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.349   4.182   5.452  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.016   3.074   5.159  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.453   5.871   5.332  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.224   5.187   2.674  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.721   6.021   4.087  0.00  0.00           H+0
HETATM   85  H   UNK     0      -1.712   8.121   3.255  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.683   7.998   1.658  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.470   7.312   3.276  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.880   8.948   2.918  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.849   6.999   0.030  0.00  0.00           H+0
HETATM   90  H   UNK     0      -0.762   7.085   0.265  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.147   1.863   1.212  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.865  -0.105   0.283  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.010  -0.062  -1.069  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.560   0.276   0.585  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.485   2.539   0.067  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.601   3.689  -0.927  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.162   2.184  -1.639  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    3    1   45   46                                             
CONECT    3    4    2   47   48                                             
CONECT    4    5    3   49   50                                             
CONECT    5    6    4   51   52                                             
CONECT    6    7    5   53   54                                             
CONECT    7    8    6   55   56                                             
CONECT    8    9    7   57   58                                             
CONECT    9   10    8   59   60                                             
CONECT   10    9   11   61   62                                             
CONECT   11   12   10   63   64                                             
CONECT   12   13   11   65   66                                             
CONECT   13   12   14   67   68                                             
CONECT   14   13   15   69   70                                             
CONECT   15   17   16   14                                                  
CONECT   16   15                                                            
CONECT   17   18   15                                                       
CONECT   18   17   39   38   19                                             
CONECT   19   20   18   71   72                                             
CONECT   20   19   21   22   73                                             
CONECT   21   20   74   75   76                                             
CONECT   22   37   24   20   23                                             
CONECT   23   22   77                                                       
CONECT   24   22   25   38   78                                             
CONECT   25   24   26   79                                                  
CONECT   26   29   27   25                                                  
CONECT   27   26   28   80   81                                             
CONECT   28   27   82                                                       
CONECT   29   26   30   83   84                                             
CONECT   30   37   31   32   29                                             
CONECT   31   30   85                                                       
CONECT   32   33   34   30                                                  
CONECT   33   32                                                            
CONECT   34   35   36   32                                                  
CONECT   35   34   86   87   88                                             
CONECT   36   37   34   89                                                  
CONECT   37   30   22   36   90                                             
CONECT   38   39   91   24   18                                             
CONECT   39   18   38   40   41                                             
CONECT   40   39   92   93   94                                             
CONECT   41   39   95   96   97                                             
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    4                                                            
CONECT   51    5                                                            
CONECT   52    5                                                            
CONECT   53    6                                                            
CONECT   54    6                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   12                                                            
CONECT   67   13                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   14                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   27                                                            
CONECT   81   27                                                            
CONECT   82   28                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   31                                                            
CONECT   86   35                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   40                                                            
CONECT   93   40                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  200    0
END

RDKit          3D

97100  0  0  0  0  0  0  0  0999 V2000
    0.9548   -8.4085   -4.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1320   -9.6714   -4.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2395   -9.4136   -3.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1602   -8.8879   -2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5560   -8.7445   -1.9339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5346   -8.3273   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -6.9200   -0.2337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0951   -6.5098    1.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4390   -5.1614    1.5484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260   -3.9769    0.8633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4975   -2.6497    1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148   -1.4206    0.7291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1104   -1.3055   -0.7952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7430   -0.0207   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0192    1.2222   -0.8777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    2.1282   -0.2347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    1.2092   -1.2960 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1264    2.3283   -0.9225 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0750    3.5241   -1.8102 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.9085   -1.1554 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6066    5.9362   -2.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    4.9658    0.3607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7231    4.6583    0.4164 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5407    3.9140    1.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3950    3.8013    2.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924    4.4563    3.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    4.1035    4.9999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5385    4.9642    5.6878 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3249    5.5789    3.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    6.7087    2.3545 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5869    7.8367    2.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    7.2138    3.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398    7.4868    4.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921    7.3789    2.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0005    7.9390    2.5118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    6.9567    0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1765    6.4262    0.9187 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4066    2.5234    0.5468 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4796    1.8963   -0.3415 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7370    0.4176   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7394    2.6272   -0.7308 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4003   -7.6675   -5.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8772   -8.6446   -5.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2381   -7.9559   -3.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975  -10.3801   -3.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178  -10.1492   -5.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8006  -10.3563   -3.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8020   -8.7068   -4.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5600   -9.5738   -1.9371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6559   -7.9166   -2.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0804   -9.7054   -2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1418   -8.0201   -2.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533   -9.0550    0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5625   -8.3692   -0.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5212   -6.2119   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217   -6.8824   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -6.4800    1.5283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -7.2744    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808   -5.1922    1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4671   -5.0126    2.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0421   -4.0841   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937   -3.9767    1.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5213   -2.5821    2.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4411   -2.6266    1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -0.5320    1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -1.4401    1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0582   -1.3632   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237   -2.1524   -1.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7524   -0.0250   -2.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7865    0.0500   -0.9993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    3.4718   -2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905    3.4389   -2.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    5.1552   -1.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    5.7728   -3.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3007    6.9598   -1.8179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    5.8677   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    3.7044    0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5869    4.2205    1.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    3.0411    3.0845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    4.1824    5.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0158    3.0742    5.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4527    5.8708    5.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2243    5.1869    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7209    6.0209    4.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7120    8.1212    3.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    7.9981    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    7.3122    3.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8804    8.9484    2.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8486    6.9987    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    7.0855    0.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469    1.8630    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8647   -0.1048    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -0.0620   -1.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596    0.2757    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    2.5389    0.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6010    3.6887   -0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1621    2.1845   -1.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
 29 26  1  0
 32 33  2  0
 30 37  1  0
 30 31  1  6
 13 12  1  0
 34 35  1  0
 10  9  1  0
 20 21  1  0
 14 13  1  0
 18 17  1  1
  9  8  1  0
 18 39  1  0
 39 38  1  0
 37 22  1  0
 39 40  1  1
 37 36  1  0
 39 41  1  0
 36 34  2  0
 38 91  1  1
 34 32  1  0
 26 27  1  0
 32 30  1  0
 27 28  1  0
 22 24  1  0
 17 15  1  0
 12 11  1  0
 15 16  2  0
 15 14  1  0
 24 25  1  0
  8  7  1  0
  7  6  1  0
 30 29  1  0
  6  5  1  0
 11 10  1  0
  5  4  1  0
 25 26  2  0
  4  3  1  0
 22 20  1  0
  3  2  1  0
 24 38  1  0
 22 23  1  6
 38 18  1  0
 37 90  1  6
 18 19  1  0
  2  1  1  0
 14 69  1  0
 14 70  1  0
 13 67  1  0
 13 68  1  0
 12 65  1  0
 12 66  1  0
 11 63  1  0
 11 64  1  0
 10 61  1  0
 10 62  1  0
  9 59  1  0
  9 60  1  0
  8 57  1  0
  8 58  1  0
 25 79  1  0
 29 83  1  0
 29 84  1  0
 36 89  1  0
 24 78  1  1
 19 71  1  0
 19 72  1  0
 20 73  1  1
 31 85  1  0
 35 86  1  0
 35 87  1  0
 35 88  1  0
 21 74  1  0
 21 75  1  0
 21 76  1  0
 40 92  1  0
 40 93  1  0
 40 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 27 80  1  0
 27 81  1  0
 28 82  1  0
  7 55  1  0
  7 56  1  0
  6 53  1  0
  6 54  1  0
  5 51  1  0
  5 52  1  0
  4 49  1  0
  4 50  1  0
  3 47  1  0
  3 48  1  0
  2 45  1  0
  2 46  1  0
 23 77  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₆

Average Mass

572.8270 Da

Monoisotopic Mass

572.40769 Da

IUPAC Name

(1R,2S,6S,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl pentadecanoate

Traditional Name

(1R,2S,6S,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl pentadecanoate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C1=C([H])[C@@]2([H])[C@@]3([H])[C@@](OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C([H])([H])[C@@]([H])(C([H])([H])[H])[C@]2(O[H])[C@]2([H])C([H])=C(C(=O)[C@]2(O[H])C1([H])[H])C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H56O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-29(37)41-34-21-25(3)35(40)27(30(34)32(34,4)5)20-26(23-36)22-33(39)28(35)19-24(2)31(33)38/h19-20,25,27-28,30,36,39-40H,6-18,21-23H2,1-5H3/t25-,27+,28-,30-,33+,34+,35-/m1/s1

InChI Key

YDMZHXURMCTAAV-HLFBXVGTSA-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
Neoboutonia macrocalyx	JEOL database	Kirira, P. G., et al, J. Nat. Prod. 70, 842 (2007)

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	6.02	ALOGPS
logP	6.73	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	12.57	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	163.51 m³·mol⁻¹	ChemAxon
Polarizability	67.68 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

Kirira, P. G., et al. (2007). Kirira, P. G., et al, J. Nat. Prod. 70, 842 (2007). J. Nat. Prod..

Showing NP-Card for 12-deoxyphorbol-13alpha-pentadecanoate (NP0032969)

MOL for NP0032969 (12-deoxyphorbol-13alpha-pentadecanoate)

3D MOL for NP0032969 (12-deoxyphorbol-13alpha-pentadecanoate)

3D SDF for NP0032969 (12-deoxyphorbol-13alpha-pentadecanoate)

3D-SDF for NP0032969 (12-deoxyphorbol-13alpha-pentadecanoate)

PDB for NP0032969 (12-deoxyphorbol-13alpha-pentadecanoate)

3D PDB for NP0032969 (12-deoxyphorbol-13alpha-pentadecanoate)

SMILES for NP0032969 (12-deoxyphorbol-13alpha-pentadecanoate)

INCHI for NP0032969 (12-deoxyphorbol-13alpha-pentadecanoate)

Structure for NP0032969 (12-deoxyphorbol-13alpha-pentadecanoate)

3D Structure for NP0032969 (12-deoxyphorbol-13alpha-pentadecanoate)