NP-MRD: Showing NP-Card for 3beta-(E)-p-coumaroylnepeticin (NP0035717)

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Record Information

Version

1.0

Created at

2021-06-20 19:05:07 UTC

Updated at

2021-06-30 00:06:53 UTC

NP-MRD ID

NP0035717

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-(E)-p-coumaroylnepeticin

Provided By

JEOL Database JEOL Logo

Description

3beta-(E)-p-coumaroylnepeticin is found in Maytenus retusa. It was first documented in 2002 (PMID: 33651529). Based on a literature review very few articles have been published on Lupa-20(29)-ene-3beta,11alpha-diol 3-(4-hydroxy-trans-cinnamate) (PMID: 33079503) (PMID: 26389513) (PMID: 26389498) (PMID: 26389454).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121053D          

 99104  0  0  0  0            999 V2000
    1.7266   -3.9654   -5.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973   -3.1528   -4.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -3.7187   -3.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -1.6531   -4.8718 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.3480    0.0725   -5.3524 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3418    0.5993   -4.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2236    1.3656   -5.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    1.5073   -3.2470 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9557    1.7760   -2.1011 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.4053   -0.3065   11.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4466   -2.7076   11.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4768    1.8277    0.6179 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306202121053D          

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  7  8  1  6  0  0  0
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 15 16  1  0  0  0  0
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 11 12  1  1  0  0  0
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  9 57  1  0  0  0  0
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 12 61  1  0  0  0  0
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 12 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0035717

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])[C@]([H])(O[H])C([H])([H])[C@]3([H])[C@@]5([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H56O4/c1-24(2)27-15-18-36(5)21-22-38(7)28(33(27)36)23-29(41)34-37(6)19-17-31(35(3,4)30(37)16-20-39(34,38)8)43-32(42)14-11-25-9-12-26(40)13-10-25/h9-14,27-31,33-34,40-41H,1,15-23H2,2-8H3/b14-11+/t27-,28+,29+,30-,31-,33+,34+,36+,37-,38+,39+/m0/s1

> <INCHI_KEY>
CSBKJOOBNGFJBP-CCQVWHLTSA-N

> <FORMULA>
C39H56O4

> <MOLECULAR_WEIGHT>
588.873

> <EXACT_MASS>
588.417860283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
71.6210985693856

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,8R,9R,10R,12R,13R,14S,17S,19R)-12-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
6.85

> <JCHEM_LOGP>
8.869607080333335

> <ALOGPS_LOGS>
-6.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.398614366651795

> <JCHEM_PKA_STRONGEST_BASIC>
-0.28456065430230704

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
174.04940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,5R,8R,9R,10R,12R,13R,14S,17S,19R)-12-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 99104  0  0  0  0  0  0  0  0999 V2000
    1.7266   -3.9654   -5.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 62  1  0
 12 63  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       1.727  -3.965  -5.085  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.697  -3.153  -4.631  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.884  -3.719  -3.897  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.634  -1.653  -4.872  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.684  -1.193  -5.921  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.348   0.073  -5.352  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.342   0.599  -4.321  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.224   1.366  -5.073  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.952   1.507  -3.247  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.956   1.776  -2.101  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.309   0.490  -1.467  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.468  -0.185  -0.654  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.803  -0.486  -2.602  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.230  -1.768  -2.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.126  -1.538  -0.956  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.148  -2.817  -0.389  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.498  -0.504   0.152  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.571  -0.308   1.346  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.947   0.154   0.807  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.803  -1.660   2.092  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.537  -1.549   3.427  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.863  -0.574   4.386  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.667  -0.475   5.582  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.438  -1.404   6.542  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.627  -2.314   6.505  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.355  -1.123   7.665  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.324  -1.895   8.762  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.203  -1.707   9.924  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.589  -0.439  10.379  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.405  -0.307  11.505  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.829  -1.440  12.186  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.624  -1.264  13.280  0.00  0.00           O+0
HETATM   33  C   UNK     0      -4.447  -2.708  11.764  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.629  -2.838  10.636  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.675   0.844   3.769  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.209   1.651   4.764  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.012   1.608   3.676  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.070   0.693   2.389  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.447   2.031   1.729  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.477   1.828   0.618  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.048   0.840  -0.500  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.069   1.556  -1.323  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.902  -0.730  -3.660  0.00  0.00           C+0
HETATM   44  H   UNK     0       1.764  -5.040  -4.929  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.869  -3.582  -5.629  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.875  -3.410  -2.848  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.822  -3.385  -4.350  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.889  -4.814  -3.913  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.637  -1.410  -5.266  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.442  -1.949  -6.150  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.177  -0.961  -6.865  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.293  -0.203  -4.868  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.583   0.797  -6.139  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.635   2.266  -5.545  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.414   1.692  -4.415  0.00  0.00           H+0
HETATM   56  H   UNK     0       1.765   0.773  -5.870  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.866   1.058  -2.841  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.262   2.463  -3.687  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.479   2.351  -1.327  0.00  0.00           H+0
HETATM   60  H   UNK     0       2.192   2.451  -2.491  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.326  -0.441  -1.282  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.869   0.482   0.114  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.175  -1.112  -0.161  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.973  -0.011  -3.134  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.025  -2.388  -1.568  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.794  -2.384  -2.796  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.783  -1.223  -1.477  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.388  -3.419  -1.114  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.344  -0.959   0.685  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.781  -0.221   1.407  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.058   1.238   0.790  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.141  -0.217  -0.202  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.163  -2.149   2.275  0.00  0.00           H+0
HETATM   74  H   UNK     0      -1.397  -2.341   1.473  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.578  -2.544   3.888  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.588  -1.275   3.282  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.131  -0.966   4.643  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.039  -0.293   7.546  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.633  -2.734   8.819  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.252   0.463   9.874  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.703   0.679  11.852  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.836  -2.136  13.652  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.768  -3.600  12.291  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.334  -3.834  10.313  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.280   2.708   4.486  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.225   1.243   4.812  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.203   1.626   5.779  0.00  0.00           H+0
HETATM   88  H   UNK     0      -2.791   1.041   3.168  0.00  0.00           H+0
HETATM   89  H   UNK     0      -2.404   1.841   4.674  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.894   2.564   3.156  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.034   0.232   2.662  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.910   2.705   2.458  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.431   2.563   1.355  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.393   1.482   1.106  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.714   2.808   0.186  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.563   0.899  -2.042  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.310   2.416  -1.879  0.00  0.00           H+0
HETATM   98  H   UNK     0      -0.855   1.973  -0.697  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.772  -1.151  -3.141  0.00  0.00           H+0
CONECT    1    2   44   45                                                  
CONECT    2    4    1    3                                                  
CONECT    3    2   46   47   48                                             
CONECT    4    5   43    2   49                                             
CONECT    5    6    4   50   51                                             
CONECT    6    7    5   52   53                                             
CONECT    7    6    9   43    8                                             
CONECT    8    7   54   55   56                                             
CONECT    9   10    7   57   58                                             
CONECT   10   11    9   59   60                                             
CONECT   11   41   13   10   12                                             
CONECT   12   11   61   62   63                                             
CONECT   13   14   11   43   64                                             
CONECT   14   13   15   65   66                                             
CONECT   15   17   14   16   67                                             
CONECT   16   15   68                                                       
CONECT   17   15   18   41   69                                             
CONECT   18   20   38   17   19                                             
CONECT   19   18   70   71   72                                             
CONECT   20   18   21   73   74                                             
CONECT   21   22   20   75   76                                             
CONECT   22   23   21   35   77                                             
CONECT   23   22   24                                                       
CONECT   24   23   26   25                                                  
CONECT   25   24                                                            
CONECT   26   24   27   78                                                  
CONECT   27   26   28   79                                                  
CONECT   28   27   29   34                                                  
CONECT   29   28   30   80                                                  
CONECT   30   29   31   81                                                  
CONECT   31   30   33   32                                                  
CONECT   32   31   82                                                       
CONECT   33   31   34   83                                                  
CONECT   34   33   28   84                                                  
CONECT   35   22   36   37   38                                             
CONECT   36   35   85   86   87                                             
CONECT   37   35   88   89   90                                             
CONECT   38   18   39   35   91                                             
CONECT   39   38   40   92   93                                             
CONECT   40   39   41   94   95                                             
CONECT   41   11   42   40   17                                             
CONECT   42   41   96   97   98                                             
CONECT   43    4   13    7   99                                             
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49    4                                                            
CONECT   50    5                                                            
CONECT   51    5                                                            
CONECT   52    6                                                            
CONECT   53    6                                                            
CONECT   54    8                                                            
CONECT   55    8                                                            
CONECT   56    8                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   10                                                            
CONECT   60   10                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   14                                                            
CONECT   67   15                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   19                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   21                                                            
CONECT   77   22                                                            
CONECT   78   26                                                            
CONECT   79   27                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
CONECT   82   32                                                            
CONECT   83   33                                                            
CONECT   84   34                                                            
CONECT   85   36                                                            
CONECT   86   36                                                            
CONECT   87   36                                                            
CONECT   88   37                                                            
CONECT   89   37                                                            
CONECT   90   37                                                            
CONECT   91   38                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   40                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   42                                                            
CONECT   99   43                                                            
MASTER        0    0    0    0    0    0    0    0   99    0  208    0
END

RDKit          3D

99104  0  0  0  0  0  0  0  0999 V2000
    1.7266   -3.9654   -5.0850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973   -3.1528   -4.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8841   -3.7187   -3.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6340   -1.6531   -4.8718 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6839   -1.1928   -5.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480    0.0725   -5.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3418    0.5993   -4.3211 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2236    1.3656   -5.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9519    1.5073   -3.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9557    1.7760   -2.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    0.4902   -1.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4684   -0.1847   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8029   -0.4855   -2.6020 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2296   -1.7683   -2.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1255   -1.5379   -0.9564 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1484   -2.8170   -0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -0.5045    0.1524 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5714   -0.3081    1.3459 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9466    0.1536    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033   -1.6602    2.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5372   -1.5488    3.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -0.5744    4.3859 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6665   -0.4747    5.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4381   -1.4043    6.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6274   -2.3140    6.5050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3548   -1.1231    7.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3244   -1.8947    8.7623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033   -1.7072    9.9242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5889   -0.4385   10.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4053   -0.3065   11.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8293   -1.4400   12.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241   -1.2645   13.2795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4466   -2.7076   11.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6293   -2.8378   10.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6745    0.8444    3.7692 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2090    1.6510    4.7636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0116    1.6084    3.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0698    0.6932    2.3887 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4474    2.0314    1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    1.8277    0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0476    0.8401   -0.4998 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0687    1.5556   -1.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -0.7302   -3.6596 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7641   -5.0397   -4.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8689   -3.5817   -5.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8752   -3.4100   -2.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8221   -3.3851   -4.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8888   -4.8142   -3.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6374   -1.4097   -5.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -1.9487   -6.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1768   -0.9614   -6.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2931   -0.2033   -4.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5826    0.7968   -6.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    2.2658   -5.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4138    1.6918   -4.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    0.7730   -5.8697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    1.0583   -2.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    2.4633   -3.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4794    2.3506   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1921    2.4508   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256   -0.4410   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8693    0.4823    0.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753   -1.1123   -0.1605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9732   -0.0109   -3.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245   -2.3877   -1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7935   -2.3836   -2.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7827   -1.2228   -1.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3883   -3.4194   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3438   -0.9585    0.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7805   -0.2206    1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579    1.2383    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414   -0.2168   -0.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1626   -2.1487    2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3966   -2.3409    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5782   -2.5440    3.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5878   -1.2748    3.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1310   -0.9663    4.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2799    2.7075    4.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2248    1.2432    4.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8942    2.5641    3.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0345    0.2324    2.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9095    2.7046    2.4575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4309    2.5629    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    1.4821    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7144    2.8079    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    0.8989   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102    2.4156   -1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8547    1.9728   -0.6967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7715   -1.1515   -3.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0
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M  END

View in JSmol

Synonyms

Value	Source
Lupa-20(29)-ene-3b,11a-diol 3-(4-hydroxy-trans-cinnamate)	Generator
Lupa-20(29)-ene-3b,11a-diol 3-(4-hydroxy-trans-cinnamic acid)	Generator
Lupa-20(29)-ene-3beta,11alpha-diol 3-(4-hydroxy-trans-cinnamic acid)	Generator
Lupa-20(29)-ene-3β,11α-diol 3-(4-hydroxy-trans-cinnamate)	Generator
Lupa-20(29)-ene-3β,11α-diol 3-(4-hydroxy-trans-cinnamic acid)	Generator

Chemical Formula

C₃₉H₅₆O₄

Average Mass

588.8730 Da

Monoisotopic Mass

588.41786 Da

IUPAC Name

(1R,2R,5R,8R,9R,10R,12R,13R,14S,17S,19R)-12-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(1R,2R,5R,8R,9R,10R,12R,13R,14S,17S,19R)-12-hydroxy-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0^{2,10}.0^{5,9}.0^{14,19}]henicosan-17-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@@]2([H])C([H])([H])C([H])([H])[C@@]3(C([H])([H])[H])[C@@]([H])(C([H])([H])C([H])([H])[C@]4(C([H])([H])[H])[C@]3([H])[C@]([H])(O[H])C([H])([H])[C@]3([H])[C@@]5([H])[C@]([H])(C(=C([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])[C@]5(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]43C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C39H56O4/c1-24(2)27-15-18-36(5)21-22-38(7)28(33(27)36)23-29(41)34-37(6)19-17-31(35(3,4)30(37)16-20-39(34,38)8)43-32(42)14-11-25-9-12-26(40)13-10-25/h9-14,27-31,33-34,40-41H,1,15-23H2,2-8H3/b14-11+/t27-,28+,29+,30-,31-,33+,34+,36+,37-,38+,39+/m0/s1

InChI Key

CSBKJOOBNGFJBP-CCQVWHLTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Maytenus retusa	JEOL database	Oramas-Royo, S. M., et al, J. Nat. Prod. 73, 2029 (2010)

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.85	ALOGPS
logP	8.87	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	9.4	ChemAxon
pKa (Strongest Basic)	-0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	174.05 m³·mol⁻¹	ChemAxon
Polarizability	71.62 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

50907760

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Curcumin (Curcuma, Turmeric) and Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:33651529 ]
Authors unspecified: Cancer Therapy Interactions With Foods and Dietary Supplements (PDQ(R)): Health Professional Version. 2002. [PubMed:33079503 ]
Authors unspecified: Planning the Transition to End-of-Life Care in Advanced Cancer (PDQ(R)): Health Professional Version. 2002. [PubMed:26389513 ]
Authors unspecified: Childhood Central Nervous System Germ Cell Tumors Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389498 ]
Authors unspecified: Childhood Acute Myeloid Leukemia/Other Myeloid Malignancies Treatment (PDQ(R)): Health Professional Version. 2002. [PubMed:26389454 ]
Oramas-Royo, S. M., et al. (2010). Oramas-Royo, S. M., et al, J. Nat. Prod. 73, 2029 (2010). J. Nat. Prod..

Showing NP-Card for 3beta-(E)-p-coumaroylnepeticin (NP0035717)

MOL for NP0035717 (3beta-(E)-p-coumaroylnepeticin)

3D MOL for NP0035717 (3beta-(E)-p-coumaroylnepeticin)

3D SDF for NP0035717 (3beta-(E)-p-coumaroylnepeticin)

3D-SDF for NP0035717 (3beta-(E)-p-coumaroylnepeticin)

PDB for NP0035717 (3beta-(E)-p-coumaroylnepeticin)

3D PDB for NP0035717 (3beta-(E)-p-coumaroylnepeticin)

SMILES for NP0035717 (3beta-(E)-p-coumaroylnepeticin)

INCHI for NP0035717 (3beta-(E)-p-coumaroylnepeticin)

Structure for NP0035717 (3beta-(E)-p-coumaroylnepeticin)

3D Structure for NP0035717 (3beta-(E)-p-coumaroylnepeticin)