NP-MRD: Showing NP-Card for kopeolin (NP0043118)

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Record Information

Version

1.0

Created at

2021-06-21 00:36:35 UTC

Updated at

2021-06-30 00:18:37 UTC

NP-MRD ID

NP0043118

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kopeolin

Provided By

JEOL Database JEOL Logo

Description

ZINC31170090 belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring. It was first documented in 2014 (Miquet, S., et al.). Based on a literature review very few articles have been published on ZINC31170090.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102363D          

 61 63  0  0  0  0            999 V2000
    1.3759    2.6834   -2.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    2.5441   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    1.8517   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    1.0256   -1.3126 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.6225   -1.1782   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385   -2.2099    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102363D          

 61 63  0  0  0  0            999 V2000
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   -0.6329    0.9435    1.8592 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.7838    1.0513    2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4953    2.0782   -2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5929    1.6675   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    0.6249   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814   -2.0505    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -4.2165    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.7031    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -5.9019    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -0.6129   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    3.2161    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    4.3431   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    3.0776   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    3.4703    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    0.7556   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4257    1.4376   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8226   -1.2578   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -2.0664   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -0.4061    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -1.9908    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -0.7511    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -1.1729    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    1.5400    3.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.8877    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    1.8642    2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    0.7472    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 25 26  1  0  0  0  0
 15 16  1  0  0  0  0
 16  6  2  0  0  0  0
 15  9  2  0  0  0  0
 18 17  1  0  0  0  0
 25 23  1  0  0  0  0
 17  2  1  0  0  0  0
 26 27  1  0  0  0  0
  2  3  2  0  0  0  0
 27 19  1  0  0  0  0
 15 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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  3  4  1  0  0  0  0
 20 21  1  6  0  0  0
 19 20  1  0  0  0  0
 20 22  1  0  0  0  0
  4  5  1  0  0  0  0
 27 29  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
  5  6  1  0  0  0  0
 27 28  1  0  0  0  0
  2  1  1  0  0  0  0
  6  7  1  0  0  0  0
 12 13  2  0  0  0  0
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 19 45  1  6  0  0  0
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  3 33  1  0  0  0  0
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 21 46  1  0  0  0  0
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 29 61  1  0  0  0  0
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 28 60  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043118

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])OC2=C([H])C3=C(C([H])=C([H])C(=O)O3)C([H])=C2[H])\C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O5/c1-16(5-9-20-23(2,3)21(25)11-13-24(20,4)27)12-14-28-18-8-6-17-7-10-22(26)29-19(17)15-18/h6-8,10,12,15,20-21,25,27H,5,9,11,13-14H2,1-4H3/b16-12+/t20-,21-,24-/m1/s1

> <INCHI_KEY>
HBYBDKQFQLMBGU-FGWKBAJDSA-N

> <FORMULA>
C24H32O5

> <MOLECULAR_WEIGHT>
400.515

> <EXACT_MASS>
400.22497413

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
43.265262391413316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[(2E)-5-[(1R,3R,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one

> <ALOGPS_LOGP>
4.39

> <JCHEM_LOGP>
3.8057066436666656

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.04762983821622

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.431128010914033

> <JCHEM_PKA_STRONGEST_BASIC>
-2.901795767988963

> <JCHEM_POLAR_SURFACE_AREA>
75.99000000000001

> <JCHEM_REFRACTIVITY>
114.25229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[(2E)-5-[(1R,3R,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 63  0  0  0  0  0  0  0  0999 V2000
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   -2.5422   -0.6488    0.1940 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.9782   -0.5292    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3814   -2.0505    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -4.2165    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1545   -5.9019    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2905    1.9215   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    0.3622   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9203    2.8877    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    1.8642    2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    0.7472    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
  7  8  2  0
  8  9  1  0
 25 26  1  0
 15 16  1  0
 16  6  2  0
 15  9  2  0
 18 17  1  0
 25 23  1  0
 17  2  1  0
 26 27  1  0
  2  3  2  0
 27 19  1  0
 15 14  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
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  3  4  1  0
 20 21  1  6
 19 20  1  0
 20 22  1  0
  4  5  1  0
 27 29  1  6
 20 23  1  0
 23 24  1  0
  5  6  1  0
 27 28  1  0
  2  1  1  0
  6  7  1  0
 12 13  2  0
 25 54  1  0
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 26 57  1  0
 19 45  1  6
 23 52  1  6
 18 43  1  0
 18 44  1  0
 17 41  1  0
 17 42  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
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 16 40  1  0
 10 38  1  0
 11 39  1  0
 21 46  1  0
 21 47  1  0
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 24 53  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
  1 30  1  0
  1 31  1  0
  1 32  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       1.376   2.683  -2.378  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.743   2.544  -0.926  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.814   1.852  -0.486  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.759   1.026  -1.313  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.337  -0.028  -0.533  0.00  0.00           O+0
HETATM    6  C   UNK     0       3.623  -1.178  -0.344  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.338  -2.210   0.277  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.733  -3.438   0.566  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.393  -3.641   0.244  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.703  -4.885   0.541  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.399  -4.996   0.267  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.377  -3.898  -0.335  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.587  -4.000  -0.502  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.325  -2.755  -0.690  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.691  -2.608  -0.373  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.287  -1.383  -0.678  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.843   3.274   0.058  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.631   2.828   0.038  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.915   1.327   0.361  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.318   0.841  -0.194  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.315   0.897  -1.749  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.504   1.716   0.265  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.542  -0.649   0.194  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.841  -1.092  -0.192  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.368  -0.923   1.682  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.978  -0.529   2.139  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.633   0.944   1.859  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.283   1.858   2.905  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.784   1.051   2.080  0.00  0.00           O+0
HETATM   30  H   UNK     0       1.151   3.729  -2.614  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.183   2.377  -3.050  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.495   2.078  -2.612  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.020   1.837   0.584  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.593   1.668  -1.616  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.313   0.625  -2.229  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.381  -2.050   0.543  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.317  -4.216   1.050  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.255  -5.703   0.990  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.155  -5.902   0.484  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.682  -0.613  -1.141  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.236   3.216   1.078  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.875   4.343  -0.194  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.020   3.078  -0.954  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.193   3.470   0.724  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.175   0.756  -0.218  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.291   1.922  -2.130  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.451   0.362  -2.162  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.216   0.433  -2.169  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.426   1.438  -0.260  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.335   2.776   0.053  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.716   1.615   1.329  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.823  -1.258  -0.364  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.804  -2.066  -0.222  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.136  -0.406   2.268  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.528  -1.991   1.877  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.866  -0.751   3.208  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.241  -1.173   1.641  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.004   1.540   3.917  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.920   2.888   2.821  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.371   1.864   2.860  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.979   0.747   2.982  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2   17    3    1                                                  
CONECT    3    2    4   33                                                  
CONECT    4    3    5   34   35                                             
CONECT    5    4    6                                                       
CONECT    6   16    5    7                                                  
CONECT    7    8    6   36                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8   15   10                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10   12   39                                                  
CONECT   12   11   14   13                                                  
CONECT   13   12                                                            
CONECT   14   15   12                                                       
CONECT   15   16    9   14                                                  
CONECT   16   15    6   40                                                  
CONECT   17   18    2   41   42                                             
CONECT   18   19   17   43   44                                             
CONECT   19   18   27   20   45                                             
CONECT   20   21   19   22   23                                             
CONECT   21   20   46   47   48                                             
CONECT   22   20   49   50   51                                             
CONECT   23   25   20   24   52                                             
CONECT   24   23   53                                                       
CONECT   25   26   23   54   55                                             
CONECT   26   25   27   56   57                                             
CONECT   27   26   19   29   28                                             
CONECT   28   27   58   59   60                                             
CONECT   29   27   61                                                       
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   18                                                            
CONECT   45   19                                                            
CONECT   46   21                                                            
CONECT   47   21                                                            
CONECT   48   21                                                            
CONECT   49   22                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   24                                                            
CONECT   54   25                                                            
CONECT   55   25                                                            
CONECT   56   26                                                            
CONECT   57   26                                                            
CONECT   58   28                                                            
CONECT   59   28                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  126    0
END

RDKit          3D

61 63  0  0  0  0  0  0  0  0999 V2000
    1.3759    2.6834   -2.3784 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7427    2.5441   -0.9255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8140    1.8517   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7585    1.0256   -1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365   -0.0279   -0.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6225   -1.1782   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385   -2.2099    0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329   -3.4384    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927   -3.6407    0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -4.8850    0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991   -4.9964    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768   -3.8983   -0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -4.0005   -0.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3249   -2.7551   -0.6904 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -2.6082   -0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   -1.3834   -0.6776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425    3.2742    0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6310    2.8276    0.0376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145    1.3273    0.3613 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3184    0.8407   -0.1943 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3148    0.8965   -1.7494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5038    1.7160    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5422   -0.6488    0.1940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8415   -1.0918   -0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -0.9229    1.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9782   -0.5292    2.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    0.9435    1.8592 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2832    1.8584    2.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838    1.0513    2.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1515    3.7292   -2.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1827    2.3774   -3.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4953    2.0782   -2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    1.8367    0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5929    1.6675   -1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3128    0.6249   -2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3814   -2.0505    0.5434 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3171   -4.2165    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.7031    0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -5.9019    0.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -0.6129   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2361    3.2161    1.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8754    4.3431   -0.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203    3.0776   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927    3.4703    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1750    0.7556   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2905    1.9215   -2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    0.3622   -2.1615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    0.4332   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257    1.4376   -0.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3346    2.7760    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7158    1.6151    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -1.2578   -0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8036   -2.0664   -0.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1362   -0.4061    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282   -1.9908    1.8768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655   -0.7511    3.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -1.1729    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036    1.5400    3.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9203    2.8877    2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3709    1.8642    2.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    0.7472    2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
  7  8  2  0
  8  9  1  0
 25 26  1  0
 15 16  1  0
 16  6  2  0
 15  9  2  0
 18 17  1  0
 25 23  1  0
 17  2  1  0
 26 27  1  0
  2  3  2  0
 27 19  1  0
 15 14  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 14  1  0
  3  4  1  0
 20 21  1  6
 19 20  1  0
 20 22  1  0
  4  5  1  0
 27 29  1  6
 20 23  1  0
 23 24  1  0
  5  6  1  0
 27 28  1  0
  2  1  1  0
  6  7  1  0
 12 13  2  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 19 45  1  6
 23 52  1  6
 18 43  1  0
 18 44  1  0
 17 41  1  0
 17 42  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  7 36  1  0
  8 37  1  0
 16 40  1  0
 10 38  1  0
 11 39  1  0
 21 46  1  0
 21 47  1  0
 21 48  1  0
 22 49  1  0
 22 50  1  0
 22 51  1  0
 29 61  1  0
 24 53  1  0
 28 58  1  0
 28 59  1  0
 28 60  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₃₂O₅

Average Mass

400.5150 Da

Monoisotopic Mass

400.22497 Da

IUPAC Name

7-{[(2E)-5-[(1R,3R,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-1-yl]oxy}-2H-chromen-2-one

Traditional Name

7-{[(2E)-5-[(1R,3R,6R)-3,6-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-1-yl]oxy}chromen-2-one

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])[H])[C@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])OC2=C([H])C3=C(C([H])=C([H])C(=O)O3)C([H])=C2[H])\C([H])([H])[H])C1(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C24H32O5/c1-16(5-9-20-23(2,3)21(25)11-13-24(20,4)27)12-14-28-18-8-6-17-7-10-22(26)29-19(17)15-18/h6-8,10,12,15,20-21,25,27H,5,9,11,13-14H2,1-4H3/b16-12+/t20-,21-,24-/m1/s1

InChI Key

HBYBDKQFQLMBGU-FGWKBAJDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

total synthesis

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as terpene lactones. These are prenol lipids containing a lactone ring.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene lactones

Direct Parent

Terpene lactones

Alternative Parents

Substituents

Terpene lactone
Sesquiterpenoid
Cyclofarsesane sesquiterpenoid
Coumarin
Benzopyran
1-benzopyran
Alkyl aryl ether
Cyclohexanol
Pyranone
Pyran
Benzenoid
Heteroaromatic compound
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Lactone
Organoheterocyclic compound
Oxacycle
Ether
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	4.39	ALOGPS
logP	3.81	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	14.43	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.99 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	114.25 m³·mol⁻¹	ChemAxon
Polarizability	43.27 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	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

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

38363851

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Miquet, S., et al. (2014). Miquet, S., et al, J. Org. Chem. 79, 2268 (2014). J. Org. Chem..

Showing NP-Card for kopeolin (NP0043118)

MOL for NP0043118 (kopeolin)

3D MOL for NP0043118 (kopeolin)

3D SDF for NP0043118 (kopeolin)

3D-SDF for NP0043118 (kopeolin)

PDB for NP0043118 (kopeolin)

3D PDB for NP0043118 (kopeolin)

SMILES for NP0043118 (kopeolin)

INCHI for NP0043118 (kopeolin)

Structure for NP0043118 (kopeolin)

3D Structure for NP0043118 (kopeolin)