NP-MRD: Showing NP-Card for pekinenin D (NP0042477)

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Record Information

Version

2.0

Created at

2021-06-21 00:07:50 UTC

Updated at

2021-06-30 00:17:35 UTC

NP-MRD ID

NP0042477

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pekinenin D

Provided By

JEOL Database JEOL Logo

Description

pekinenin D is found in Euphorbia pekinensis. pekinenin D was first documented in 2013 (Tao, W.-W., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102073D          

 53 55  0  0  0  0            999 V2000
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M  END

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102073D          

 53 55  0  0  0  0            999 V2000
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    0.3871    2.8500   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    1.2212    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    2.7613   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -2.8588    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -3.5807    3.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -4.2787    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -3.1496    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -4.0920    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828   -2.5096    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2 20  1  0  0  0  0
 15 16  1  6  0  0  0
 20 19  1  0  0  0  0
  7  8  1  0  0  0  0
 19 18  1  0  0  0  0
  8  9  2  0  0  0  0
  4  3  1  0  0  0  0
  8 32  1  0  0  0  0
 12 11  1  0  0  0  0
 21 12  1  0  0  0  0
 11 21  1  0  0  0  0
 10 11  1  0  0  0  0
 14 13  1  0  0  0  0
  4  5  1  0  0  0  0
 21 22  1  1  0  0  0
 10  7  2  0  0  0  0
 12 35  1  1  0  0  0
  7  5  1  0  0  0  0
 21 23  1  0  0  0  0
 13 12  1  0  0  0  0
 11 34  1  6  0  0  0
 18 15  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  1  0  0  0  0
 18 17  1  0  0  0  0
 15 17  1  0  0  0  0
  3  2  2  0  0  0  0
 18 43  1  1  0  0  0
 10 33  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
  3 27  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 30  1  1  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
  6 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0042477

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])\C(C([H])=O)=C([H])\[C@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(O[C@]3([H])C([H])([H])C([H])([H])\C(=C([H])/C1([H])[H])C([H])([H])[H])C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O3/c1-13-5-7-17(22)14(12-21)11-16-15(19(16,2)3)9-10-20(4)18(23-20)8-6-13/h5,11-12,15-18,22H,6-10H2,1-4H3/b13-5-,14-11+/t15-,16-,17+,18-,20-/m1/s1

> <INCHI_KEY>
QXLCEZLTKPGSLD-IHKSPYCQSA-N

> <FORMULA>
C20H30O3

> <MOLECULAR_WEIGHT>
318.457

> <EXACT_MASS>
318.219494826

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.49785984799493

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4R,6R,9Z,12S,13Z,15R)-12-hydroxy-4,9,16,16-tetramethyl-5-oxatricyclo[13.1.0.0^{4,6}]hexadeca-9,13-diene-13-carbaldehyde

> <ALOGPS_LOGP>
3.29

> <JCHEM_LOGP>
3.022573767666667

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.365435968170509

> <JCHEM_PKA_STRONGEST_BASIC>
-3.076358307522219

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
93.39529999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4R,6R,9Z,12S,13Z,15R)-12-hydroxy-4,9,16,16-tetramethyl-5-oxatricyclo[13.1.0.0^{4,6}]hexadeca-9,13-diene-13-carbaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 55  0  0  0  0  0  0  0  0999 V2000
    2.2599    1.9204   -3.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    1.0958   -2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -0.1471   -2.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -1.1415   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7236   -2.4910   -1.2073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7586   -2.9891   -2.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -2.5153   -0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858   -3.7060   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -4.6557   -1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -1.6016    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -1.5755    0.8249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6944   -0.9610    2.2043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8642   -0.0776    2.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    1.4130    2.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    1.9591    1.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2429    2.0083    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    3.1689    1.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    1.9923    0.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7195    1.9444   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    1.7775   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -2.4623    2.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1972   -3.3399    2.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -3.0812    2.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    1.4162   -4.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    2.1261   -3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    2.8740   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -0.5212   -3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -1.3646   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -0.7116   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -3.1968   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -3.8618   -2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -3.7042   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -0.7607    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -1.3700    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -0.6445    2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -0.2423    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -0.3616    3.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796    1.5756    3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    1.9759    2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789    2.3541    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    2.6899   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    1.0146   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388    1.5515    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    1.1011   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    2.8500   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    1.2212    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    2.7613   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -2.8588    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -3.5807    3.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -4.2787    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -3.1496    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -4.0920    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828   -2.5096    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2 20  1  0
 15 16  1  6
 20 19  1  0
  7  8  1  0
 19 18  1  0
  8  9  2  0
  4  3  1  0
  8 32  1  0
 12 11  1  0
 21 12  1  0
 11 21  1  0
 10 11  1  0
 14 13  1  0
  4  5  1  0
 21 22  1  1
 10  7  2  0
 12 35  1  1
  7  5  1  0
 21 23  1  0
 13 12  1  0
 11 34  1  6
 18 15  1  0
  5  6  1  0
 14 15  1  0
 18 17  1  0
 15 17  1  0
  3  2  2  0
 18 43  1  1
 10 33  1  0
 14 38  1  0
 14 39  1  0
 13 36  1  0
 13 37  1  0
  3 27  1  0
 20 46  1  0
 20 47  1  0
 19 44  1  0
 19 45  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  1 24  1  0
  1 25  1  0
  1 26  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
  6 31  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       2.260   1.920  -3.349  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.553   1.096  -2.118  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.060  -0.147  -2.249  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.490  -1.141  -1.192  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.724  -2.491  -1.207  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.759  -2.989  -2.552  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.313  -2.515  -0.639  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.486  -3.706  -0.980  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.942  -4.656  -1.611  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.782  -1.602   0.199  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.551  -1.575   0.825  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.694  -0.961   2.204  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.864  -0.078   2.551  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.504   1.413   2.581  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.149   1.959   1.222  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.243   2.008   0.196  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.371   3.169   1.257  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.320   1.992   0.826  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.720   1.944  -0.617  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.234   1.778  -0.805  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.866  -2.462   2.023  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.197  -3.340   2.645  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.243  -3.081   2.076  0.00  0.00           C+0
HETATM   24  H   UNK     0       2.569   1.416  -4.271  0.00  0.00           H+0
HETATM   25  H   UNK     0       1.188   2.126  -3.430  0.00  0.00           H+0
HETATM   26  H   UNK     0       2.796   2.874  -3.301  0.00  0.00           H+0
HETATM   27  H   UNK     0       3.229  -0.521  -3.261  0.00  0.00           H+0
HETATM   28  H   UNK     0       4.543  -1.365  -1.417  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.499  -0.712  -0.187  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.314  -3.197  -0.608  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.311  -3.862  -2.540  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.560  -3.704  -0.635  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.407  -0.761   0.479  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.352  -1.370   0.119  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.199  -0.645   2.736  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.700  -0.242   1.862  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.216  -0.362   3.550  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.680   1.576   3.286  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.361   1.976   2.973  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.179   2.354   0.646  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.008   2.690  -0.629  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.414   1.015  -0.230  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.039   1.552   1.503  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.194   1.101  -1.082  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.387   2.850  -1.139  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.666   1.221   0.031  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.719   2.761  -0.773  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.181  -2.859   2.667  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.073  -3.581   3.679  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.291  -4.279   2.090  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.588  -3.150   3.112  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.220  -4.092   1.655  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.983  -2.510   1.507  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    1   20    3                                                  
CONECT    3    4    2   27                                                  
CONECT    4    3    5   28   29                                             
CONECT    5    4    7    6   30                                             
CONECT    6    5   31                                                       
CONECT    7    8   10    5                                                  
CONECT    8    7    9   32                                                  
CONECT    9    8                                                            
CONECT   10   11    7   33                                                  
CONECT   11   12   21   10   34                                             
CONECT   12   11   21   35   13                                             
CONECT   13   14   12   36   37                                             
CONECT   14   13   15   38   39                                             
CONECT   15   16   18   14   17                                             
CONECT   16   15   40   41   42                                             
CONECT   17   18   15                                                       
CONECT   18   19   15   17   43                                             
CONECT   19   20   18   44   45                                             
CONECT   20    2   19   46   47                                             
CONECT   21   12   11   22   23                                             
CONECT   22   21   48   49   50                                             
CONECT   23   21   51   52   53                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    3                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33   10                                                            
CONECT   34   11                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   22                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

RDKit          3D

53 55  0  0  0  0  0  0  0  0999 V2000
    2.2599    1.9204   -3.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    1.0958   -2.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0597   -0.1471   -2.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -1.1415   -1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7586   -2.9891   -2.5517 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4858   -3.7060   -0.9799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -4.6557   -1.6107 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -1.6016    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5512   -1.5755    0.8249 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6944   -0.9610    2.2043 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8642   -0.0776    2.5509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    1.4130    2.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1490    1.9591    1.2215 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3706    3.1689    1.2568 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3197    1.9923    0.8258 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7195    1.9444   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2339    1.7775   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -2.4623    2.0226 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1972   -3.3399    2.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2428   -3.0812    2.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690    1.4162   -4.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1880    2.1261   -3.4298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7961    2.8740   -3.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   -0.5212   -3.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5431   -1.3646   -1.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4989   -0.7116   -0.1872 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3137   -3.1968   -0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3109   -3.8618   -2.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5596   -3.7042   -0.6348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4070   -0.7607    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523   -1.3700    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1988   -0.6445    2.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7002   -0.2423    1.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2165   -0.3616    3.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6796    1.5756    3.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    1.9759    2.9727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1789    2.3541    0.6463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0076    2.6899   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    1.0146   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388    1.5515    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941    1.1011   -1.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3871    2.8500   -1.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658    1.2212    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    2.7613   -0.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -2.8588    2.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728   -3.5807    3.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2910   -4.2787    2.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5882   -3.1496    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2197   -4.0920    1.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9828   -2.5096    1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2 20  1  0
 15 16  1  6
 20 19  1  0
  7  8  1  0
 19 18  1  0
  8  9  2  0
  4  3  1  0
  8 32  1  0
 12 11  1  0
 21 12  1  0
 11 21  1  0
 10 11  1  0
 14 13  1  0
  4  5  1  0
 21 22  1  1
 10  7  2  0
 12 35  1  1
  7  5  1  0
 21 23  1  0
 13 12  1  0
 11 34  1  6
 18 15  1  0
  5  6  1  0
 14 15  1  0
 18 17  1  0
 15 17  1  0
  3  2  2  0
 18 43  1  1
 10 33  1  0
 14 38  1  0
 14 39  1  0
 13 36  1  0
 13 37  1  0
  3 27  1  0
 20 46  1  0
 20 47  1  0
 19 44  1  0
 19 45  1  0
  4 28  1  0
  4 29  1  0
  5 30  1  1
  1 24  1  0
  1 25  1  0
  1 26  1  0
 16 40  1  0
 16 41  1  0
 16 42  1  0
 22 48  1  0
 22 49  1  0
 22 50  1  0
 23 51  1  0
 23 52  1  0
 23 53  1  0
  6 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₃

Average Mass

318.4570 Da

Monoisotopic Mass

318.21949 Da

IUPAC Name

(1R,4R,6R,9Z,12S,13Z,15R)-12-hydroxy-4,9,16,16-tetramethyl-5-oxatricyclo[13.1.0.0^{4,6}]hexadeca-9,13-diene-13-carbaldehyde

Traditional Name

(1R,4R,6R,9Z,12S,13Z,15R)-12-hydroxy-4,9,16,16-tetramethyl-5-oxatricyclo[13.1.0.0^{4,6}]hexadeca-9,13-diene-13-carbaldehyde

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])\C(C([H])=O)=C([H])\[C@]2([H])[C@@]([H])(C([H])([H])C([H])([H])[C@]3(O[C@]3([H])C([H])([H])C([H])([H])\C(=C([H])/C1([H])[H])C([H])([H])[H])C([H])([H])[H])C2(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H30O3/c1-13-5-7-17(22)14(12-21)11-16-15(19(16,2)3)9-10-20(4)18(23-20)8-6-13/h5,11-12,15-18,22H,6-10H2,1-4H3/b13-5-,14-11+/t15-,16-,17+,18-,20-/m1/s1

InChI Key

QXLCEZLTKPGSLD-IHKSPYCQSA-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
Euphorbia pekinensis	JEOL database	Tao, W.-W., et al, Phytochem. 94, 249 (2013)

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	3.29	ALOGPS
logP	3.02	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	14.37	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.4 m³·mol⁻¹	ChemAxon
Polarizability	36.5 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Tao, W.-W., et al. (2013). Tao, W.-W., et al, Phytochem. 94, 249 (2013). Phytochem..

Showing NP-Card for pekinenin D (NP0042477)

MOL for NP0042477 (pekinenin D)

3D MOL for NP0042477 (pekinenin D)

3D SDF for NP0042477 (pekinenin D)

3D-SDF for NP0042477 (pekinenin D)

PDB for NP0042477 (pekinenin D)

3D PDB for NP0042477 (pekinenin D)

SMILES for NP0042477 (pekinenin D)

INCHI for NP0042477 (pekinenin D)

Structure for NP0042477 (pekinenin D)

3D Structure for NP0042477 (pekinenin D)