NP-MRD: Showing NP-Card for 9alpha-hydroxy-2alpha,7alpha,10beta-triacetoxy-5alpha-cinnamoyloxy-3,11-c+ (NP0026421)

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Record Information

Version

1.0

Created at

2021-06-19 18:18:05 UTC

Updated at

2021-06-29 23:51:57 UTC

NP-MRD ID

NP0026421

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9alpha-hydroxy-2alpha,7alpha,10beta-triacetoxy-5alpha-cinnamoyloxy-3,11-c+

Provided By

JEOL Database JEOL Logo

Description

9alpha-hydroxy-2alpha,7alpha,10beta-triacetoxy-5alpha-cinnamoyloxy-3,11-c+ is found in Taxus canadensis. It was first documented in 2003 (Shi, Q.-W., et al.). Based on a literature review very few articles have been published on (1R,2R,3R,4R,5R,7S,9S,10R,11R,14S)-2,5,10-tris(acetyloxy)-3-hydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0¹,⁹.0⁴,⁹]Pentadecan-7-yl (2E)-3-phenylprop-2-enoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120183D          

 87 91  0  0  0  0            999 V2000
   -0.1304    2.2672   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    1.0413   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    0.9069    1.2641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1552    2.1883    1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    2.2067    3.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0547    1.2614    3.9598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305    3.5885    3.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6299    3.8848    4.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440    5.2241    5.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4569    6.3935    4.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    7.6471    5.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5398    7.7438    6.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    6.5880    7.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7151    5.3346    6.6117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1646    0.1307    1.0989 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0864   -0.8859   -0.0439 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4778   -0.2402   -1.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -0.1159   -1.5051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    0.4886   -2.8563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7052   -0.4331   -0.7295 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -1.5001   -0.2144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3566   -2.3239    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9181   -3.1253   -1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2258   -1.6817   -2.6416 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1611    1.4139   -2.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0847    0.3025    2.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0378   -3.3243   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0748   -1.1121   -3.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6925   -4.4757   -6.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1077   -0.0679   -4.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
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 31 33  1  0  0  0  0
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 33 35  1  0  0  0  0
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M  END

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
   -0.1304    2.2672   -0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618    1.0413   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8640    0.9069    1.2641 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1552    2.1883    1.8554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    2.2067    3.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306192120183D          

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M  END
> <DATABASE_ID>
NP0026421

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]23[C@@]([H])(C(=O)C([H])([H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])[C@@]22C(=C([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]12C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H42O10/c1-18-25(39)16-24-30(43-21(4)37)35-19(2)26(45-28(40)15-14-23-12-10-9-11-13-23)17-27(42-20(3)36)33(35,8)29(41)31(44-22(5)38)34(18,35)32(24,6)7/h9-15,18,24,26-27,29-31,41H,2,16-17H2,1,3-8H3/b15-14+/t18-,24+,26+,27-,29+,30-,31+,33+,34-,35-/m1/s1

> <INCHI_KEY>
ZSMRCYYRNGACMA-HSRQDFFLSA-N

> <FORMULA>
C35H42O10

> <MOLECULAR_WEIGHT>
622.711

> <EXACT_MASS>
622.277797552

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
65.95794118010767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4R,5R,7S,9S,10R,11R,14S)-2,5,10-tris(acetyloxy)-3-hydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl (2E)-3-phenylprop-2-enoate

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
3.0685523350000006

> <ALOGPS_LOGS>
-5.48

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.76435634494769

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605025259069762

> <JCHEM_PKA_STRONGEST_BASIC>
-3.408931846419014

> <JCHEM_POLAR_SURFACE_AREA>
142.5

> <JCHEM_REFRACTIVITY>
160.35890000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4R,5R,7S,9S,10R,11R,14S)-2,5,10-tris(acetyloxy)-3-hydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl (2E)-3-phenylprop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -0.130   2.267  -0.661  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.162   1.041  -0.103  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.864   0.907   1.264  0.00  0.00           C+0
HETATM    4  O   UNK     0      -1.155   2.188   1.855  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.224   2.207   3.208  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.055   1.261   3.960  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.531   3.588   3.627  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.630   3.885   4.932  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.944   5.224   5.447  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.457   6.394   4.848  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.758   7.647   5.388  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.540   7.744   6.537  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.016   6.588   7.151  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.715   5.335   6.612  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.165   0.131   1.099  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.086  -0.886  -0.044  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.478  -0.240  -1.280  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.816  -0.116  -1.505  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.045   0.489  -2.856  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.705  -0.433  -0.730  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.640  -1.500  -0.214  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.357  -2.324   1.069  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.648  -2.492  -1.415  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.918  -3.125  -1.551  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.226  -1.682  -2.642  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.285  -2.518  -3.698  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.626  -3.199  -4.441  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.058  -3.968  -5.527  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.832  -3.193  -4.238  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.888  -0.732  -2.148  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.958   0.528  -3.058  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.876   0.316  -4.581  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.161   1.414  -2.707  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.353   2.475  -3.309  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.121   1.004  -1.594  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.927  -0.406  -1.006  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.874  -0.459   0.129  0.00  0.00           C+0
HETATM   38  O   UNK     0       2.129   0.569   1.103  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.085   0.303   2.035  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.190   1.444   2.999  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.761  -0.714   2.082  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.461  -0.340  -0.585  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.361  -1.383  -2.045  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.478  -2.838  -1.520  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.236  -1.419  -3.324  0.00  0.00           C+0
HETATM   46  H   UNK     0       0.357   2.566  -1.571  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.618   3.115  -0.183  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.181   0.380   1.935  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.680   4.321   2.844  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.500   3.106   5.682  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.828   6.346   3.963  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.377   8.548   4.913  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.773   8.719   6.956  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.622   6.660   8.050  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.097   4.444   7.107  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.375  -0.391   2.041  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.000   0.826   0.952  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.804  -1.689   0.171  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.619  -0.158  -3.628  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.595   1.484  -2.898  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.120   0.583  -3.034  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.511  -2.980   0.964  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.203  -2.983   1.298  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.184  -1.704   1.950  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.038  -3.324  -1.260  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.112  -3.265  -2.502  0.00  0.00           H+0
HETATM   67  H   UNK     0      -1.075  -1.112  -3.035  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.693  -4.476  -6.140  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.720  -4.718  -5.088  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.622  -3.283  -6.167  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.052   1.106  -2.867  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.624  -0.368  -4.978  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.108  -0.068  -4.871  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.003   1.266  -5.112  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.088   1.773  -0.816  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.125   1.048  -2.037  0.00  0.00           H+0
HETATM   77  H   UNK     0       3.896  -0.739  -0.614  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.944  -1.414   0.650  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.951   1.216   3.749  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.233   1.589   3.506  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.484   2.352   2.466  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.531  -3.098  -1.346  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.097  -3.562  -2.248  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.980  -3.026  -0.574  0.00  0.00           H+0
HETATM   85  H   UNK     0       2.805  -2.083  -4.081  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.417  -0.451  -3.790  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.235  -1.810  -3.093  0.00  0.00           H+0
CONECT    1    2   46   47                                                  
CONECT    2    1   42    3                                                  
CONECT    3    2   15    4   48                                             
CONECT    4    3    5                                                       
CONECT    5    4    7    6                                                  
CONECT    6    5                                                            
CONECT    7    5    8   49                                                  
CONECT    8    7    9   50                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   51                                                  
CONECT   11   10   12   52                                                  
CONECT   12   11   13   53                                                  
CONECT   13   12   14   54                                                  
CONECT   14   13    9   55                                                  
CONECT   15    3   16   56   57                                             
CONECT   16   21   15   17   58                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   59   60   61                                             
CONECT   20   18                                                            
CONECT   21   16   23   42   22                                             
CONECT   22   21   62   63   64                                             
CONECT   23   24   25   21   65                                             
CONECT   24   23   66                                                       
CONECT   25   23   26   30   67                                             
CONECT   26   27   25                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   68   69   70                                             
CONECT   29   27                                                            
CONECT   30   25   42   43   31                                             
CONECT   31   33   32   30   71                                             
CONECT   32   31   72   73   74                                             
CONECT   33   31   35   34                                                  
CONECT   34   33                                                            
CONECT   35   33   36   75   76                                             
CONECT   36   43   35   77   37                                             
CONECT   37   38   42   36   78                                             
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39   79   80   81                                             
CONECT   41   39                                                            
CONECT   42    2   37   21   30                                             
CONECT   43   36   44   30   45                                             
CONECT   44   43   82   83   84                                             
CONECT   45   43   85   86   87                                             
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    3                                                            
CONECT   49    7                                                            
CONECT   50    8                                                            
CONECT   51   10                                                            
CONECT   52   11                                                            
CONECT   53   12                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   15                                                            
CONECT   57   15                                                            
CONECT   58   16                                                            
CONECT   59   19                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   22                                                            
CONECT   63   22                                                            
CONECT   64   22                                                            
CONECT   65   23                                                            
CONECT   66   24                                                            
CONECT   67   25                                                            
CONECT   68   28                                                            
CONECT   69   28                                                            
CONECT   70   28                                                            
CONECT   71   31                                                            
CONECT   72   32                                                            
CONECT   73   32                                                            
CONECT   74   32                                                            
CONECT   75   35                                                            
CONECT   76   35                                                            
CONECT   77   36                                                            
CONECT   78   37                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
CONECT   81   40                                                            
CONECT   82   44                                                            
CONECT   83   44                                                            
CONECT   84   44                                                            
CONECT   85   45                                                            
CONECT   86   45                                                            
CONECT   87   45                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  182    0
END

RDKit          3D

87 91  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Value	Source
(1R,2R,3R,4R,5R,7S,9S,10R,11R,14S)-2,5,10-Tris(acetyloxy)-3-hydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0,.0,]pentadecan-7-yl (2E)-3-phenylprop-2-enoic acid	Generator

Chemical Formula

C₃₅H₄₂O₁₀

Average Mass

622.7110 Da

Monoisotopic Mass

622.27780 Da

IUPAC Name

(1R,2R,3R,4R,5R,7S,9S,10R,11R,14S)-2,5,10-tris(acetyloxy)-3-hydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl (2E)-3-phenylprop-2-enoate

Traditional Name

(1R,2R,3R,4R,5R,7S,9S,10R,11R,14S)-2,5,10-tris(acetyloxy)-3-hydroxy-4,14,15,15-tetramethyl-8-methylidene-13-oxotetracyclo[9.3.1.0^{1,9}.0^{4,9}]pentadecan-7-yl (2E)-3-phenylprop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]O[C@@]1([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]23[C@@]([H])(C(=O)C([H])([H])[C@@]([H])([C@@]([H])(OC(=O)C([H])([H])[H])[C@@]22C(=C([H])[H])[C@@]([H])(OC(=O)C(\[H])=C(/[H])C4=C([H])C([H])=C([H])C([H])=C4[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])[C@@]12C([H])([H])[H])C3(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H42O10/c1-18-25(39)16-24-30(43-21(4)37)35-19(2)26(45-28(40)15-14-23-12-10-9-11-13-23)17-27(42-20(3)36)33(35,8)29(41)31(44-22(5)38)34(18,35)32(24,6)7/h9-15,18,24,26-27,29-31,41H,2,16-17H2,1,3-8H3/b15-14+/t18-,24+,26+,27-,29+,30-,31+,33+,34-,35-/m1/s1

InChI Key

ZSMRCYYRNGACMA-HSRQDFFLSA-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
Taxus canadensis	JEOL database	Shi, Q.-W., et al, J. Nat. Prod. 66, 470 (2003)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as taxanes and derivatives. These are diterpenoids with a structure based either on the taxane skeleton, or a derivative thereof. In term of phytochemistry, several derivatives of the taxane skeleton exist: 2(3->20)-Abeotaxane, 3,11-cyclotaxane, 11(15->1),11(10->9)-abeotaxane, 3,8-seco-taxane, and 11(15->1)-abeotaxane, among others. More complex skeletons have been found recently, which include the taxane-derived [3.3.3] Propellane ring system.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Taxanes and derivatives

Alternative Parents

Substituents

3,11-cyclotaxane diterpenoid
Tetracarboxylic acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Styrene
Fatty acid ester
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic alcohol
Cyclic ketone
Carboxylic acid ester
Secondary alcohol
Ketone
Carboxylic acid derivative
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	2.52	ALOGPS
logP	3.07	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	142.5 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	160.36 m³·mol⁻¹	ChemAxon
Polarizability	65.96 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

9214589

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11039417

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Shi, Q.-W., et al. (2003). Shi, Q.-W., et al, J. Nat. Prod. 66, 470 (2003). J. Nat. Prod..

Showing NP-Card for 9alpha-hydroxy-2alpha,7alpha,10beta-triacetoxy-5alpha-cinnamoyloxy-3,11-c+ (NP0026421)

MOL for NP0026421 (9alpha-hydroxy-2alpha,7alpha,10beta-triacetoxy-5alpha-cinnamoyloxy-3,11-c+)

3D MOL for NP0026421 (9alpha-hydroxy-2alpha,7alpha,10beta-triacetoxy-5alpha-cinnamoyloxy-3,11-c+)

3D SDF for NP0026421 (9alpha-hydroxy-2alpha,7alpha,10beta-triacetoxy-5alpha-cinnamoyloxy-3,11-c+)

3D-SDF for NP0026421 (9alpha-hydroxy-2alpha,7alpha,10beta-triacetoxy-5alpha-cinnamoyloxy-3,11-c+)

PDB for NP0026421 (9alpha-hydroxy-2alpha,7alpha,10beta-triacetoxy-5alpha-cinnamoyloxy-3,11-c+)

3D PDB for NP0026421 (9alpha-hydroxy-2alpha,7alpha,10beta-triacetoxy-5alpha-cinnamoyloxy-3,11-c+)

SMILES for NP0026421 (9alpha-hydroxy-2alpha,7alpha,10beta-triacetoxy-5alpha-cinnamoyloxy-3,11-c+)

INCHI for NP0026421 (9alpha-hydroxy-2alpha,7alpha,10beta-triacetoxy-5alpha-cinnamoyloxy-3,11-c+)

Structure for NP0026421 (9alpha-hydroxy-2alpha,7alpha,10beta-triacetoxy-5alpha-cinnamoyloxy-3,11-c+)

3D Structure for NP0026421 (9alpha-hydroxy-2alpha,7alpha,10beta-triacetoxy-5alpha-cinnamoyloxy-3,11-c+)