NP-MRD: Showing NP-Card for cycloillicinone (NP0040475)

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Record Information

Version

2.0

Created at

2021-06-20 22:37:44 UTC

Updated at

2021-06-30 00:14:24 UTC

NP-MRD ID

NP0040475

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cycloillicinone

Provided By

JEOL Database JEOL Logo

Description

Cycloillicinoe belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units. cycloillicinone is found in Illicium anisatum. cycloillicinone was first documented in 2011 (Kubo, M., et al.). Based on a literature review very few articles have been published on Cycloillicinoe.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102043D          

 62 64  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306212102043D          

 62 64  0  0  0  0            999 V2000
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    2.8391   -0.7994   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7408    4.1612   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.0968    2.3890   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 18  4  1  0  0  0  0
  5  6  2  0  0  0  0
 18 19  1  0  0  0  0
 21 22  1  0  0  0  0
  4 23  1  0  0  0  0
  4  3  1  1  0  0  0
 23 21  1  0  0  0  0
 12 13  1  1  0  0  0
 21 20  2  0  0  0  0
 23 24  1  0  0  0  0
 20 19  1  0  0  0  0
 13 14  1  0  0  0  0
  8 12  1  0  0  0  0
 14 15  2  3  0  0  0
 15 16  1  0  0  0  0
  5  4  1  0  0  0  0
 15 17  1  0  0  0  0
  5  7  1  0  0  0  0
 24 25  1  0  0  0  0
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  8  7  2  0  0  0  0
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 11 10  1  0  0  0  0
  3  2  1  0  0  0  0
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  2  1  2  3  0  0  0
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  7 34  1  0  0  0  0
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  2 31  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040475

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C([H])([H])[C@@]12C(=O)C([H])=C3OC([H])([H])O[C@]3(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O3/c1-7-13-24-20(10-8-17(2)3)19(6)9-11-21(24)25(14-12-18(4)5)23(15-22(24)26)27-16-28-25/h7-9,12,15,20-21H,1,10-11,13-14,16H2,2-6H3/t20-,21+,24-,25+/m0/s1

> <INCHI_KEY>
CFLMJAYCNVKZHG-PEARBKPGSA-N

> <FORMULA>
C25H34O3

> <MOLECULAR_WEIGHT>
382.544

> <EXACT_MASS>
382.250794955

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.05709945999326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5aS,6S,9aR,9bR)-7-methyl-6,9b-bis(3-methylbut-2-en-1-yl)-5a-(prop-2-en-1-yl)-2H,5H,5aH,6H,9H,9aH,9bH-naphtho[1,2-d][1,3]dioxol-5-one

> <ALOGPS_LOGP>
6.01

> <JCHEM_LOGP>
5.710704187666667

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.295141009666836

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
118.196

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aS,6S,9aR,9bR)-7-methyl-6,9b-bis(3-methylbut-2-en-1-yl)-5a-(prop-2-en-1-yl)-2H,6H,9H,9aH-naphtho[1,2-d][1,3]dioxol-5-one

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 62 64  0  0  0  0  0  0  0  0999 V2000
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  2 31  1  0
  1 29  1  0
  1 30  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      -1.884  -1.692   2.711  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.998  -1.091   1.907  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.604   0.359   2.030  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.867   1.299   0.794  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.408   2.700   1.275  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.719   3.159   2.373  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.362   3.571   0.364  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.161   2.986  -0.526  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.854   3.693  -1.481  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.376   2.667  -2.329  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.808   1.395  -2.006  0.00  0.00           O+0
HETATM   12  C   UNK     0       1.338   1.514  -0.655  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.474   1.025   0.297  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.785  -0.449   0.168  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.998  -1.344   1.152  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.265  -2.791   0.822  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.012  -1.040   2.625  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.027   0.794  -0.464  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.851   0.784  -1.771  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.146   0.068  -1.562  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.883   0.294  -0.464  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.146  -0.467  -0.179  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.442   1.366   0.528  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.951   2.769   0.054  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.446   2.884  -0.117  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.141   3.073  -1.256  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.546   3.171  -2.633  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.643   3.188  -1.224  0.00  0.00           C+0
HETATM   29  H   UNK     0      -2.119  -2.745   2.588  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.396  -1.154   3.503  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.508  -1.691   1.144  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.460   0.387   2.286  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.108   0.779   2.912  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.261   4.643   0.466  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.147   2.905  -3.372  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.464   2.619  -2.210  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.232   1.295   1.327  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.405   1.554   0.052  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.839  -0.799  -0.864  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.242  -2.984  -0.255  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.509  -3.430   1.290  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.252  -3.089   1.192  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.940   0.026   2.849  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.947  -1.395   3.072  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.179  -1.547   3.122  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.207  -0.266  -0.314  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.298   0.241  -2.548  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.031   1.792  -2.159  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.455  -0.662  -2.305  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.334  -1.238  -0.935  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.079  -0.969   0.790  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.017   0.193  -0.161  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.944   1.169   1.486  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.706   3.523   0.812  0.00  0.00           H+0
HETATM   55  H   UNK     0      -2.421   3.082  -0.849  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.999   2.816   0.821  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.997   2.420  -3.290  0.00  0.00           H+0
HETATM   58  H   UNK     0      -3.467   3.006  -2.657  0.00  0.00           H+0
HETATM   59  H   UNK     0      -4.741   4.161  -3.057  0.00  0.00           H+0
HETATM   60  H   UNK     0      -7.045   3.114  -0.208  0.00  0.00           H+0
HETATM   61  H   UNK     0      -6.958   4.152  -1.636  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.097   2.389  -1.820  0.00  0.00           H+0
CONECT    1    2   29   30                                                  
CONECT    2    3    1   31                                                  
CONECT    3    4    2   32   33                                             
CONECT    4   18   23    3    5                                             
CONECT    5    6    4    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   34                                                  
CONECT    8    9   12    7                                                  
CONECT    9    8   10                                                       
CONECT   10   11    9   35   36                                             
CONECT   11   10   12                                                       
CONECT   12   13    8   18   11                                             
CONECT   13   12   14   37   38                                             
CONECT   14   13   15   39                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   40   41   42                                             
CONECT   17   15   43   44   45                                             
CONECT   18    4   19   12   46                                             
CONECT   19   18   20   47   48                                             
CONECT   20   21   19   49                                                  
CONECT   21   22   23   20                                                  
CONECT   22   21   50   51   52                                             
CONECT   23    4   21   24   53                                             
CONECT   24   23   25   54   55                                             
CONECT   25   24   26   56                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26   57   58   59                                             
CONECT   28   26   60   61   62                                             
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    2                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    7                                                            
CONECT   35   10                                                            
CONECT   36   10                                                            
CONECT   37   13                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   16                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   17                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   22                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   27                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   28                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  128    0
END

RDKit          3D

62 64  0  0  0  0  0  0  0  0999 V2000
   -1.8837   -1.6924    2.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -1.0907    1.9072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6037    0.3593    2.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    1.2994    0.7936 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4081    2.6999    1.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7187    3.1593    2.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3624    3.5713    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    2.9855   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8544    3.6928   -1.4812 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3761    2.6669   -2.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075    1.3949   -2.0065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    1.5143   -0.6548 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4738    1.0247    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7849   -0.4485    0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977   -1.3442    1.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2651   -2.7908    0.8224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120   -1.0401    2.6246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0273    0.7939   -0.4641 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8512    0.7837   -1.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1463    0.0682   -1.5617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8834    0.2943   -0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1463   -0.4670   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418    1.3663    0.5277 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9512    2.7691    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4459    2.8835   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1411    3.0734   -1.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5458    3.1708   -2.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6431    3.1879   -1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1188   -2.7451    2.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3955   -1.1544    3.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078   -1.6907    1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4598    0.3871    2.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1082    0.7789    2.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2613    4.6430    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    2.9050   -3.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    2.6185   -2.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2321    1.2952    1.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052    1.5535    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8391   -0.7994   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -2.9841   -0.2553 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5093   -3.4303    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2517   -3.0886    1.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    0.0260    2.8493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9466   -1.3954    3.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788   -1.5470    3.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066   -0.2660   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979    0.2407   -2.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312    1.7919   -2.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -0.6616   -2.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -1.2376   -0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0789   -0.9691    0.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    0.1926   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9442    1.1695    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7057    3.5225    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4213    3.0817   -0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986    2.8159    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9975    2.4199   -3.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670    3.0065   -2.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7408    4.1612   -3.0569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0452    3.1136   -0.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9580    4.1522   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0968    2.3890   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
 18  4  1  0
  5  6  2  0
 18 19  1  0
 21 22  1  0
  4 23  1  0
  4  3  1  1
 23 21  1  0
 12 13  1  1
 21 20  2  0
 23 24  1  0
 20 19  1  0
 13 14  1  0
  8 12  1  0
 14 15  2  3
 15 16  1  0
  5  4  1  0
 15 17  1  0
  5  7  1  0
 24 25  1  0
 18 12  1  0
 25 26  2  3
  8  7  2  0
 26 27  1  0
 26 28  1  0
 11 10  1  0
  3  2  1  0
 10  9  1  0
  2  1  2  3
 12 11  1  0
  7 34  1  0
 18 46  1  1
 23 53  1  1
 20 49  1  0
 19 47  1  0
 19 48  1  0
 10 35  1  0
 10 36  1  0
 22 50  1  0
 22 51  1  0
 22 52  1  0
  3 32  1  0
  3 33  1  0
 13 37  1  0
 13 38  1  0
 24 54  1  0
 24 55  1  0
 14 39  1  0
 16 40  1  0
 16 41  1  0
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 17 43  1  0
 17 44  1  0
 17 45  1  0
 25 56  1  0
 27 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 28 61  1  0
 28 62  1  0
  2 31  1  0
  1 29  1  0
  1 30  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₅H₃₄O₃

Average Mass

382.5440 Da

Monoisotopic Mass

382.25079 Da

IUPAC Name

(5aS,6S,9aR,9bR)-7-methyl-6,9b-bis(3-methylbut-2-en-1-yl)-5a-(prop-2-en-1-yl)-2H,5H,5aH,6H,9H,9aH,9bH-naphtho[1,2-d][1,3]dioxol-5-one

Traditional Name

(5aS,6S,9aR,9bR)-7-methyl-6,9b-bis(3-methylbut-2-en-1-yl)-5a-(prop-2-en-1-yl)-2H,6H,9H,9aH-naphtho[1,2-d][1,3]dioxol-5-one

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])C([H])([H])[C@@]12C(=O)C([H])=C3OC([H])([H])O[C@]3(C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])[C@]1([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@]2([H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H34O3/c1-7-13-24-20(10-8-17(2)3)19(6)9-11-21(24)25(14-12-18(4)5)23(15-22(24)26)27-16-28-25/h7-9,12,15,20-21H,1,10-11,13-14,16H2,2-6H3/t20-,21+,24-,25+/m0/s1

InChI Key

CFLMJAYCNVKZHG-PEARBKPGSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Illicium anisatum	JEOL database	Kubo, M., et al., Chem. Pharm. Bull., 59, 898 (2011)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as monoterpenoids. Monoterpenoids are compounds containing a chain of two isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Monoterpenoids

Alternative Parents

Substituents

Monoterpenoid
Cyclohexenone
Vinylogous ester
Meta-dioxolane
Ketone
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aldehyde
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	6.01	ALOGPS
logP	5.71	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	118.2 m³·mol⁻¹	ChemAxon
Polarizability	44.06 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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

53348518

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kubo, M., et al. (2011). Kubo, M., et al., Chem. Pharm. Bull., 59, 898 (2011). Chem. Pharm. Bull..

Showing NP-Card for cycloillicinone (NP0040475)

MOL for NP0040475 (cycloillicinone)

3D MOL for NP0040475 (cycloillicinone)

3D SDF for NP0040475 (cycloillicinone)

3D-SDF for NP0040475 (cycloillicinone)

PDB for NP0040475 (cycloillicinone)

3D PDB for NP0040475 (cycloillicinone)

SMILES for NP0040475 (cycloillicinone)

INCHI for NP0040475 (cycloillicinone)

Structure for NP0040475 (cycloillicinone)

3D Structure for NP0040475 (cycloillicinone)