NP-MRD: Showing NP-Card for leonurusoleanolide E (NP0043080)

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Record Information

Version

1.0

Created at

2021-06-21 00:34:55 UTC

Updated at

2021-06-30 00:18:33 UTC

NP-MRD ID

NP0043080

Secondary Accession Numbers

None

Natural Product Identification

Common Name

leonurusoleanolide E

Provided By

JEOL Database JEOL Logo

Description

leonurusoleanolide E is found in Leonurus japonicus. It was first documented in 2014 (Ye, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102343D          

102107  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102343D          

102107  0  0  0  0            999 V2000
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 38 36  1  0  0  0  0
 24 23  2  0  0  0  0
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  7  8  1  0  0  0  0
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 34 27  1  0  0  0  0
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 45  3  2  0  0  0  0
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  8  9  2  0  0  0  0
 12 13  1  0  0  0  0
 43 44  2  0  0  0  0
 16 17  1  0  0  0  0
  8 10  1  0  0  0  0
 36 37  1  1  0  0  0
  3  4  1  0  0  0  0
 30 31  1  1  0  0  0
  3  2  1  0  0  0  0
 38 39  1  6  0  0  0
  4  5  2  0  0  0  0
 25 26  1  0  0  0  0
 45 46  1  0  0  0  0
 30 32  1  0  0  0  0
 11 10  1  0  0  0  0
 43100  1  0  0  0  0
 44101  1  0  0  0  0
  4 50  1  0  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
 46102  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
 33 83  1  0  0  0  0
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 32 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@@]([H])(O[H])[C@@]4(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C4([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O7/c1-34(2)16-18-39(22-34)19-17-37(5)25(32(39)43)10-12-30-35(3)21-27(41)33(44)36(4,29(35)14-15-38(30,37)6)23-46-31(42)13-9-24-8-11-26(40)28(20-24)45-7/h8-11,13,20,27,29-30,32-33,40-41,43-44H,12,14-19,21-23H2,1-7H3/b13-9+/t27-,29-,30-,32-,33+,35-,36+,37-,38-,39+/m1/s1

> <INCHI_KEY>
HPMISKMGPYJSBC-LCPUQQDJSA-N

> <FORMULA>
C39H56O7

> <MOLECULAR_WEIGHT>
636.87

> <EXACT_MASS>
636.402604143

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.59922483014626

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2S,4aS,4bR,6aR,7R,8R,9R,10aS,10bR)-1,8,9-trihydroxy-4',4',4a,4b,7,10a-hexamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H-spiro[chrysene-2,1'-cyclopentane]-7-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
6.17

> <JCHEM_LOGP>
6.258197498000001

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.567587352906717

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.867716314777846

> <JCHEM_PKA_STRONGEST_BASIC>
-0.381467646634721

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
179.86819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4aS,4bR,6aR,7R,8R,9R,10aS,10bR)-1,8,9-trihydroxy-4',4',4a,4b,7,10a-hexamethyl-3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-spiro[chrysene-2,1'-cyclopentane]-7-ylmethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
   -2.9621   -4.5059    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -5.8747    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0793   -5.5992   -1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -4.5661   -2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -4.6877   -2.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -3.6445   -3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988   -3.8395   -3.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7557   -1.4297   -3.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -0.0845   -3.8586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6156   -0.2662   -4.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2807    3.3237   -4.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
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 32 80  1  0
 32 81  1  0
 32 82  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.962  -4.506   1.460  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.740  -5.875   1.141  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.792  -6.138   0.185  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.029  -5.192  -0.504  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.079  -5.599  -1.458  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.682  -4.566  -2.175  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.976  -4.688  -2.509  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.755  -3.644  -3.208  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.899  -3.840  -3.591  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.055  -2.492  -3.330  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.756  -1.430  -3.994  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.975  -0.085  -3.859  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.616  -0.266  -4.590  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.796   0.988  -4.609  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.873   0.704  -6.015  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.231   2.404  -4.443  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.281   3.324  -4.779  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.666   2.726  -3.054  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.118   1.788  -1.905  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.666   1.963  -1.719  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.522   2.210  -0.469  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.460   3.737  -0.238  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.959   4.119   1.122  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.355   3.292   2.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.040   3.736   3.408  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.240   5.121   3.608  0.00  0.00           O+0
HETATM   27  C   UNK     0      -1.518   3.437   3.741  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.499   4.315   2.938  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.798   4.250   3.730  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.358   4.273   5.206  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.226   3.332   6.049  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.476   5.697   5.775  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.873   3.823   5.202  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.755   1.921   3.534  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.400   1.456   2.119  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.045   1.820   1.642  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.034   0.936   2.459  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.194   1.556   0.036  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.030   2.161  -0.715  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.268   0.048  -0.273  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.461  -0.228  -1.752  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.812   0.282  -2.300  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.078  -6.965  -1.733  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.682  -7.915  -1.050  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.603  -7.494  -0.101  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.335  -8.445   0.555  0.00  0.00           O+0
HETATM   47  H   UNK     0      -2.058  -4.045   1.872  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.737  -4.465   2.231  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.329  -3.952   0.589  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.148  -4.131  -0.310  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.130  -3.660  -2.411  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.551  -5.578  -2.278  0.00  0.00           H+0
HETATM   53  H   UNK     0       2.873  -1.707  -5.049  0.00  0.00           H+0
HETATM   54  H   UNK     0       3.754  -1.318  -3.551  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.757  -0.497  -5.652  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.004   0.640  -4.534  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.030  -1.097  -4.184  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.840   0.945  -4.292  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.392   1.438  -6.399  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.449   2.579  -5.192  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.897   4.218  -4.773  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.579   2.673  -3.139  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.907   3.768  -2.816  0.00  0.00           H+0
HETATM   64  H   UNK     0       4.265   1.679  -2.578  0.00  0.00           H+0
HETATM   65  H   UNK     0       4.032   1.349  -0.887  0.00  0.00           H+0
HETATM   66  H   UNK     0       3.925   3.004  -1.500  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.281   1.846   0.236  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.812   4.225  -0.973  0.00  0.00           H+0
HETATM   69  H   UNK     0       2.459   4.171  -0.356  0.00  0.00           H+0
HETATM   70  H   UNK     0       1.124   5.163   1.380  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.592   3.204   4.130  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.208   5.206   3.608  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.645   3.987   1.905  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.159   5.357   2.899  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.465   5.079   3.470  0.00  0.00           H+0
HETATM   76  H   UNK     0      -4.334   3.324   3.487  0.00  0.00           H+0
HETATM   77  H   UNK     0      -3.914   3.342   7.099  0.00  0.00           H+0
HETATM   78  H   UNK     0      -4.157   2.298   5.694  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.281   3.627   6.010  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.119   5.738   6.811  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.516   6.040   5.766  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.886   6.410   5.190  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.694   2.989   5.891  0.00  0.00           H+0
HETATM   84  H   UNK     0      -1.234   4.643   5.553  0.00  0.00           H+0
HETATM   85  H   UNK     0      -2.798   1.652   3.736  0.00  0.00           H+0
HETATM   86  H   UNK     0      -1.161   1.352   4.260  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.157   1.885   1.459  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.545   0.369   2.067  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.798  -0.129   2.364  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.999   1.148   3.533  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.075   1.080   2.156  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.915   1.523  -0.613  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.298   3.156  -0.347  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.863   2.262  -1.786  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.101  -0.426   0.258  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.647  -0.455   0.063  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.379   0.196  -2.308  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.398  -1.312  -1.887  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.571  -0.306  -1.763  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.782  -7.307  -2.488  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.561  -8.974  -1.259  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.913  -7.944   1.163  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3   45    4    2                                                  
CONECT    4    3    5   50                                                  
CONECT    5   43    6    4                                                  
CONECT    6    5    7   51                                                  
CONECT    7    6    8   52                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   12   10   53   54                                             
CONECT   12   14   42   11   13                                             
CONECT   13   12   55   56   57                                             
CONECT   14   16   12   15   58                                             
CONECT   15   14   59                                                       
CONECT   16   14   18   17   60                                             
CONECT   17   16   61                                                       
CONECT   18   16   19   62   63                                             
CONECT   19   42   21   18   20                                             
CONECT   20   19   64   65   66                                             
CONECT   21   19   38   22   67                                             
CONECT   22   21   23   68   69                                             
CONECT   23   24   22   70                                                  
CONECT   24   23   36   25                                                  
CONECT   25   24   27   26   71                                             
CONECT   26   25   72                                                       
CONECT   27   33   28   34   25                                             
CONECT   28   29   27   73   74                                             
CONECT   29   30   28   75   76                                             
CONECT   30   33   29   31   32                                             
CONECT   31   30   77   78   79                                             
CONECT   32   30   80   81   82                                             
CONECT   33   27   30   83   84                                             
CONECT   34   35   27   85   86                                             
CONECT   35   36   34   87   88                                             
CONECT   36   38   24   35   37                                             
CONECT   37   36   89   90   91                                             
CONECT   38   40   21   36   39                                             
CONECT   39   38   92   93   94                                             
CONECT   40   41   38   95   96                                             
CONECT   41   42   40   97   98                                             
CONECT   42   19   41   12   99                                             
CONECT   43    5   44  100                                                  
CONECT   44   45   43  101                                                  
CONECT   45   44    3   46                                                  
CONECT   46   45  102                                                       
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    4                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53   11                                                            
CONECT   54   11                                                            
CONECT   55   13                                                            
CONECT   56   13                                                            
CONECT   57   13                                                            
CONECT   58   14                                                            
CONECT   59   15                                                            
CONECT   60   16                                                            
CONECT   61   17                                                            
CONECT   62   18                                                            
CONECT   63   18                                                            
CONECT   64   20                                                            
CONECT   65   20                                                            
CONECT   66   20                                                            
CONECT   67   21                                                            
CONECT   68   22                                                            
CONECT   69   22                                                            
CONECT   70   23                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   28                                                            
CONECT   74   28                                                            
CONECT   75   29                                                            
CONECT   76   29                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   31                                                            
CONECT   80   32                                                            
CONECT   81   32                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   33                                                            
CONECT   85   34                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   35                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   40                                                            
CONECT   96   40                                                            
CONECT   97   41                                                            
CONECT   98   41                                                            
CONECT   99   42                                                            
CONECT  100   43                                                            
CONECT  101   44                                                            
CONECT  102   46                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  214    0
END

RDKit          3D

102107  0  0  0  0  0  0  0  0999 V2000
   -2.9621   -4.5059    1.4601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7399   -5.8747    1.1408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -6.1377    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294   -5.1925   -0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0793   -5.5992   -1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6817   -4.5661   -2.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760   -4.6877   -2.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7554   -3.6445   -3.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8988   -3.8395   -3.5915 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0547   -2.4921   -3.3300 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -1.4297   -3.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -0.0845   -3.8586 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6156   -0.2662   -4.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7958    0.9880   -4.6086 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8730    0.7043   -6.0154 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314    2.4037   -4.4428 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2807    3.3237   -4.7786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6664    2.7258   -3.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1176    1.7883   -1.9046 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6657    1.9633   -1.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    2.2102   -0.4693 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4603    3.7373   -0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    4.1194    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549    3.2916    1.9995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398    3.7360    3.4082 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2402    5.1207    3.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    3.4374    3.7414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4995    4.3148    2.9378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7983    4.2495    3.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3585    4.2729    5.2063 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2263    3.3315    6.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4760    5.6965    5.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733    3.8233    5.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7549    1.9212    3.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4001    1.4557    2.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0448    1.8199    1.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0345    0.9362    2.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1936    1.5561    0.0363 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0303    2.1611   -0.7151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2680    0.0481   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612   -0.2277   -1.7523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    0.2823   -2.3002 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0776   -6.9653   -1.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -7.9149   -1.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -7.4936   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3351   -8.4452    0.5552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582   -4.0449    1.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7374   -4.4647    2.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3285   -3.9521    0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484   -4.1313   -0.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1296   -3.6597   -2.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505   -5.5782   -2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8725   -1.7069   -5.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7543   -1.3184   -3.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -0.4965   -5.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0038    0.6399   -4.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0298   -1.0969   -4.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398    0.9449   -4.2924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3923    1.4381   -6.3989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4492    2.5791   -5.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966    4.2184   -4.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5785    2.6726   -3.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₉H₅₆O₇

Average Mass

636.8700 Da

Monoisotopic Mass

636.40260 Da

IUPAC Name

[(1S,2S,4aS,4bR,6aR,7R,8R,9R,10aS,10bR)-1,8,9-trihydroxy-4',4',4a,4b,7,10a-hexamethyl-3,4,4a,4b,5,6,6a,7,8,9,10,10a,10b,11-tetradecahydro-1H-spiro[chrysene-2,1'-cyclopentane]-7-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

(1S,2S,4aS,4bR,6aR,7R,8R,9R,10aS,10bR)-1,8,9-trihydroxy-4',4',4a,4b,7,10a-hexamethyl-3,4,5,6,6a,8,9,10,10b,11-decahydro-1H-spiro[chrysene-2,1'-cyclopentane]-7-ylmethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(\C([H])=C(/[H])C(=O)OC([H])([H])[C@]2(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C([H])([H])[C@]3(C([H])([H])[H])[C@@]2([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@]3([H])C([H])([H])C([H])=C3[C@@]([H])(O[H])[C@@]4(C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C4([H])[H])C([H])([H])C([H])([H])[C@@]23C([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C39H56O7/c1-34(2)16-18-39(22-34)19-17-37(5)25(32(39)43)10-12-30-35(3)21-27(41)33(44)36(4,29(35)14-15-38(30,37)6)23-46-31(42)13-9-24-8-11-26(40)28(20-24)45-7/h8-11,13,20,27,29-30,32-33,40-41,43-44H,12,14-19,21-23H2,1-7H3/b13-9+/t27-,29-,30-,32-,33+,35-,36+,37-,38-,39+/m1/s1

InChI Key

HPMISKMGPYJSBC-LCPUQQDJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Leonurus japonicus	JEOL database	Ye, M., et al, J. Nat. Prod. 77, 178(2014)

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	6.17	ALOGPS
logP	6.26	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.87	ChemAxon
pKa (Strongest Basic)	-0.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	179.87 m³·mol⁻¹	ChemAxon
Polarizability	73.6 Å³	ChemAxon
Number of Rings	6	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

Ye, M., et al. (2014). Ye, M., et al, J. Nat. Prod. 77, 178(2014). J. Nat. Prod..

Showing NP-Card for leonurusoleanolide E (NP0043080)

MOL for NP0043080 (leonurusoleanolide E)

3D MOL for NP0043080 (leonurusoleanolide E)

3D SDF for NP0043080 (leonurusoleanolide E)

3D-SDF for NP0043080 (leonurusoleanolide E)

PDB for NP0043080 (leonurusoleanolide E)

3D PDB for NP0043080 (leonurusoleanolide E)

SMILES for NP0043080 (leonurusoleanolide E)

INCHI for NP0043080 (leonurusoleanolide E)

Structure for NP0043080 (leonurusoleanolide E)

3D Structure for NP0043080 (leonurusoleanolide E)