NP-MRD: Showing NP-Card for maytenone (NP0032390)

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Record Information

Version

2.0

Created at

2021-06-19 23:12:19 UTC

Updated at

2021-06-30 00:01:32 UTC

NP-MRD ID

NP0032390

Secondary Accession Numbers

None

Natural Product Identification

Common Name

maytenone

Provided By

JEOL Database JEOL Logo

Description

maytenone is found in Harpagophytum procumbens. maytenone was first documented in 2006 (Clarkson, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101123D          

104110  0  0  0  0            999 V2000
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   -3.5538    2.0722    2.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7007    2.1698    3.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    1.8632    3.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9360    2.9779    3.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    0.5844    3.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    0.5967    5.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -0.7032    3.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202101123D          

104110  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0032390

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1(C(=O)C([H])=C2[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]22[C@]3([H])C(=O)[C@](O[H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C4=C3[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C4([H])[H])[C@]12[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H60O4/c1-22(2)39(43)28(41)21-27-36(9)18-11-16-35(7,8)26(36)15-20-38(27)31-29-24(30(32(38)39)40(44,23(3)4)33(31)42)13-14-25-34(5,6)17-12-19-37(25,29)10/h21-23,25-26,30-32,43-44H,11-20H2,1-10H3/t25-,26-,30-,31-,32-,36-,37-,38+,39+,40-/m0/s1

> <INCHI_KEY>
XIBQGXZPEAWMMS-INHLWOFBSA-N

> <FORMULA>
C40H60O4

> <MOLECULAR_WEIGHT>
604.916

> <EXACT_MASS>
604.449160412

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
70.92033690011931

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2S,5S,10S,14S,15S,16R,20S,25S,28S)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-bis(propan-2-yl)heptacyclo[14.10.2.0^{2,11}.0^{2,15}.0^{5,10}.0^{17,26}.0^{20,25}]octacosa-11,17(26)-diene-13,27-dione

> <ALOGPS_LOGP>
6.90

> <JCHEM_LOGP>
8.018985

> <ALOGPS_LOGS>
-5.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.904383013193389

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207778140810776

> <JCHEM_PKA_STRONGEST_BASIC>
-3.832481127616263

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
177.27710000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.87e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,5S,10S,14S,15S,16R,20S,25S,28S)-14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21,25-hexamethylheptacyclo[14.10.2.0^{2,11}.0^{2,15}.0^{5,10}.0^{17,26}.0^{20,25}]octacosa-11,17(26)-diene-13,27-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
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 17 66  1  0
 15 59  1  0
 15 60  1  0
 15 61  1  0
 16 62  1  0
 16 63  1  0
 16 64  1  0
 39 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
 27 76  1  6
  5 52  1  0
 21 71  1  0
 21 72  1  0
 21 73  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 26 75  1  0
  2 48  1  6
  1 45  1  0
  1 46  1  0
  1 47  1  0
  3 49  1  0
  3 50  1  0
  3 51  1  0
 28 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 29 82  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      -3.626   3.334   1.450  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.554   2.072   2.326  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.701   2.170   3.353  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.150   1.863   3.005  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.936   2.978   3.876  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.216   0.584   3.827  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.461   0.597   5.034  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.061  -0.703   3.122  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.502  -0.817   1.900  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.811   0.399   1.204  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.515   0.580  -0.171  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.562  -0.689  -1.024  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.324  -1.809  -0.292  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.717  -3.022  -1.212  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.516  -3.743  -1.852  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.611  -2.538  -2.384  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.570  -4.023  -0.396  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.956  -4.419   0.938  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.602  -3.196   1.786  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.650  -2.165   1.087  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.265  -2.841   0.989  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.745   0.215   0.954  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.460  -0.009   2.292  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.176  -0.992   2.488  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.353   1.161   3.304  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.684   1.714   3.449  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.924   0.721   4.729  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.761   1.914   5.681  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.899  -0.260   5.411  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.463   2.237   2.567  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.234   2.552   1.268  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.398   1.501   0.437  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.297   1.567  -0.805  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.649   0.974  -0.346  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.751   0.728  -1.983  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.534   0.924  -3.280  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.549   2.384  -3.713  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.083   3.360  -2.636  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.733   4.792  -3.123  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.620   3.293  -2.571  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.361   3.076  -1.271  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.803   3.990  -0.107  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.825   3.913   1.071  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.950   1.768   2.026  0.00  0.00           C+0
HETATM   45  H   UNK     0      -3.335   4.229   2.010  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.986   3.258   0.567  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.645   3.491   1.079  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.786   1.208   1.695  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.662   2.301   2.844  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.786   1.259   3.952  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.567   3.019   4.031  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.364   2.753   4.728  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.511  -1.527   3.664  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.040   1.379  -0.751  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.547   0.915  -0.027  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.557  -1.012  -1.304  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.067  -0.424  -1.958  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.294  -1.355  -0.022  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.870  -3.046  -2.397  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.901  -4.277  -1.129  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.856  -4.494  -2.575  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.045  -3.388  -2.924  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.441  -1.921  -2.023  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.047  -1.953  -3.117  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.762  -4.930  -0.985  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.555  -3.579  -0.195  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.676  -5.034   1.491  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.083  -5.059   0.778  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.550  -2.705   2.050  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.155  -3.550   2.724  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.315  -2.505   0.130  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.321  -3.928   0.901  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.320  -2.668   1.898  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.980  -0.616   0.295  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.297   0.956   3.501  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.016   0.183   4.673  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.710   2.442   5.827  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.414   1.578   6.665  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.031   2.636   5.318  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.974  -1.204   4.866  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.903   0.162   5.517  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.544  -0.512   6.417  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.394   3.162   3.148  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.384   0.903  -1.145  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.520  -0.051   0.023  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.102   1.546   0.470  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.705   0.993  -2.175  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.765  -0.341  -1.740  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.555   0.544  -3.180  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.065   0.324  -4.070  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.521   2.665  -3.979  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.136   2.478  -4.636  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.651   4.961  -3.122  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.195   5.563  -2.498  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.089   4.957  -4.147  0.00  0.00           H+0
HETATM   96  H   UNK     0       5.002   2.280  -2.452  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.062   3.668  -3.503  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.021   3.908  -1.760  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.310   3.355  -1.468  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.865   5.037  -0.419  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.808   3.718   0.236  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.002   4.618   0.899  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.341   4.239   1.981  0.00  0.00           H+0
HETATM  104  H   UNK     0      -1.170   2.547   1.283  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    4    1    3   48                                             
CONECT    3    2   49   50   51                                             
CONECT    4    5   44    6    2                                             
CONECT    5    4   52                                                       
CONECT    6    7    4    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   53                                                  
CONECT    9   20    8   10                                                  
CONECT   10   11   44   22    9                                             
CONECT   11   10   12   54   55                                             
CONECT   12   13   11   56   57                                             
CONECT   13   12   20   14   58                                             
CONECT   14   13   17   15   16                                             
CONECT   15   14   59   60   61                                             
CONECT   16   14   62   63   64                                             
CONECT   17   18   14   65   66                                             
CONECT   18   19   17   67   68                                             
CONECT   19   20   18   69   70                                             
CONECT   20    9   13   19   21                                             
CONECT   21   20   71   72   73                                             
CONECT   22   23   10   32   74                                             
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   30   27   26                                             
CONECT   26   25   75                                                       
CONECT   27   25   28   29   76                                             
CONECT   28   27   77   78   79                                             
CONECT   29   27   80   81   82                                             
CONECT   30   44   25   31   83                                             
CONECT   31   32   30   43                                                  
CONECT   32   31   22   33                                                  
CONECT   33   41   35   34   32                                             
CONECT   34   33   84   85   86                                             
CONECT   35   33   36   87   88                                             
CONECT   36   35   37   89   90                                             
CONECT   37   36   38   91   92                                             
CONECT   38   41   37   39   40                                             
CONECT   39   38   93   94   95                                             
CONECT   40   38   96   97   98                                             
CONECT   41   33   38   99   42                                             
CONECT   42   41   43  100  101                                             
CONECT   43   31   42  102  103                                             
CONECT   44   30   10    4  104                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    5                                                            
CONECT   53    8                                                            
CONECT   54   11                                                            
CONECT   55   11                                                            
CONECT   56   12                                                            
CONECT   57   12                                                            
CONECT   58   13                                                            
CONECT   59   15                                                            
CONECT   60   15                                                            
CONECT   61   15                                                            
CONECT   62   16                                                            
CONECT   63   16                                                            
CONECT   64   16                                                            
CONECT   65   17                                                            
CONECT   66   17                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   19                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   28                                                            
CONECT   78   28                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   34                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   36                                                            
CONECT   91   37                                                            
CONECT   92   37                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   39                                                            
CONECT   96   40                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  220    0
END

RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
   -3.6256    3.3342    1.4502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5538    2.0722    2.3263 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7007    2.1698    3.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1498    1.8632    3.0053 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9360    2.9779    3.8756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165    0.5844    3.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4606    0.5967    5.0337 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0611   -0.7032    3.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -0.8169    1.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    0.3990    1.2045 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5151    0.5803   -0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5621   -0.6891   -1.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -1.8086   -0.2922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7166   -3.0221   -1.2121 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5155   -3.7425   -1.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6112   -2.5378   -2.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697   -4.0233   -0.3960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -4.4186    0.9380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6023   -3.1957    1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6503   -2.1652    1.0870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2654   -2.8406    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7453    0.2148    0.9535 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4599   -0.0091    2.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1764   -0.9923    2.4876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    1.1611    3.3037 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6844    1.7144    3.4485 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9243    0.7205    4.7285 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7610    1.9140    5.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8994   -0.2601    5.4107 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634    2.2369    2.5668 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2335    2.5520    1.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    1.5010    0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    1.5675   -0.8049 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6491    0.9740   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7511    0.7277   -1.9829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5336    0.9237   -3.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489    2.3838   -3.7134 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    3.3602   -2.6358 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7332    4.7923   -3.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6201    3.2925   -2.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3610    3.0764   -1.2708 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8033    3.9901   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    3.9127    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9501    1.7678    2.0260 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3350    4.2292    2.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9860    3.2580    0.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6446    3.4908    1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7862    1.2077    1.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6622    2.3015    2.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7861    1.2586    3.9520 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9738   -1.2042    4.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9034    0.1621    5.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -0.5122    6.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1020    1.5460    0.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3103    3.3549   -1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8651    5.0373   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3410    4.2393    1.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1704    2.5467    1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
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 29 82  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₆₀O₄

Average Mass

604.9160 Da

Monoisotopic Mass

604.44916 Da

IUPAC Name

(1S,2S,5S,10S,14S,15S,16R,20S,25S,28S)-14,28-dihydroxy-6,6,10,21,21,25-hexamethyl-14,28-bis(propan-2-yl)heptacyclo[14.10.2.0^{2,11}.0^{2,15}.0^{5,10}.0^{17,26}.0^{20,25}]octacosa-11,17(26)-diene-13,27-dione

Traditional Name

(1S,2S,5S,10S,14S,15S,16R,20S,25S,28S)-14,28-dihydroxy-14,28-diisopropyl-6,6,10,21,21,25-hexamethylheptacyclo[14.10.2.0^{2,11}.0^{2,15}.0^{5,10}.0^{17,26}.0^{20,25}]octacosa-11,17(26)-diene-13,27-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1(C(=O)C([H])=C2[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])([H])[C@]22[C@]3([H])C(=O)[C@](O[H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C4=C3[C@@]3(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]3([H])C([H])([H])C4([H])[H])[C@]12[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C40H60O4/c1-22(2)39(43)28(41)21-27-36(9)18-11-16-35(7,8)26(36)15-20-38(27)31-29-24(30(32(38)39)40(44,23(3)4)33(31)42)13-14-25-34(5,6)17-12-19-37(25,29)10/h21-23,25-26,30-32,43-44H,11-20H2,1-10H3/t25-,26-,30-,31-,32-,36-,37-,38+,39+,40-/m0/s1

InChI Key

XIBQGXZPEAWMMS-INHLWOFBSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃CN, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃CN, 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
Harpagophytum procumbens	JEOL database	Clarkson, C., et al, J. Nat. Prod. 69, 1280 (2006)

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	6.9	ALOGPS
logP	8.02	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	177.28 m³·mol⁻¹	ChemAxon
Polarizability	70.92 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Clarkson, C., et al. (2006). Clarkson, C., et al, J. Nat. Prod. 69, 1280 (2006) . J. Nat. Prod..

Showing NP-Card for maytenone (NP0032390)

MOL for NP0032390 (maytenone)

3D MOL for NP0032390 (maytenone)

3D SDF for NP0032390 (maytenone)

3D-SDF for NP0032390 (maytenone)

PDB for NP0032390 (maytenone)

3D PDB for NP0032390 (maytenone)

SMILES for NP0032390 (maytenone)

INCHI for NP0032390 (maytenone)

Structure for NP0032390 (maytenone)

3D Structure for NP0032390 (maytenone)