NP-MRD: Showing NP-Card for caseanigrescen D-2 (NP0032663)

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Record Information

Version

2.0

Created at

2021-06-19 23:24:26 UTC

Updated at

2021-06-30 00:02:00 UTC

NP-MRD ID

NP0032663

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caseanigrescen D-2

Provided By

JEOL Database JEOL Logo

Description

Caseanigrescen D2 belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations. caseanigrescen D-2 is found in Casearia nigrescens. caseanigrescen D-2 was first documented in 2007 (Williams, R. B., et al.). Based on a literature review very few articles have been published on Caseanigrescen D2.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202101243D          

 63 64  0  0  0  0            999 V2000
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    2.3196    3.4538   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202101243D          

 63 64  0  0  0  0            999 V2000
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   -0.5036    0.3147    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -1.0811    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9934   -3.2533    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5646    0.4443   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8683    3.3030   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -3.5045   -2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -4.0250   -3.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -1.9800   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -4.4767    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3304   -2.7149    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586   -3.0362    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -1.5470    3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976   -1.5930    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -3.0683    3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  6  0  0  0
  9  7  1  0  0  0  0
 28 29  1  0  0  0  0
 22 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  7  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  6  0  0  0
  9 22  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  1  0  0  0  0
  6  5  1  0  0  0  0
 11 18  1  0  0  0  0
  5  3  1  0  0  0  0
 12 13  1  0  0  0  0
  3  2  1  0  0  0  0
  2  1  2  3  0  0  0
 13 15  1  0  0  0  0
 25 26  1  0  0  0  0
 11 10  1  0  0  0  0
 23 24  2  0  0  0  0
 15 16  1  0  0  0  0
  7  8  1  0  0  0  0
 18 19  2  0  0  0  0
  9 42  1  6  0  0  0
 13 14  2  0  0  0  0
  3  4  2  3  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
 11 45  1  1  0  0  0
 18 53  1  0  0  0  0
 10 43  1  0  0  0  0
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 16 48  1  0  0  0  0
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  6 37  1  0  0  0  0
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 29 61  1  0  0  0  0
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 20 54  1  0  0  0  0
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  5 35  1  0  0  0  0
  5 36  1  0  0  0  0
  2 32  1  0  0  0  0
  1 30  1  0  0  0  0
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  8 40  1  0  0  0  0
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  4 34  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0032663

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H34O5/c1-6-8-22(28)29-19-12-18(14-25)24(15-26)20(13-19)23(5,10-9-16(3)7-2)17(4)11-21(24)27/h7,12,14-15,17,19-21,27H,2-3,6,8-11,13H2,1,4-5H3/t17-,19+,20+,21+,23-,24+/m1/s1

> <INCHI_KEY>
LJKLFXDBDBCJPX-UYLBCASOSA-N

> <FORMULA>
C24H34O5

> <MOLECULAR_WEIGHT>
402.531

> <EXACT_MASS>
402.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
44.95953724831453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,4aS,5S,7R,8R,8aS)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-(3-methylidenepent-4-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl butanoate

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.3268540983333335

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.445485064535188

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0413448327723085

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
113.3172

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,5S,7R,8R,8aS)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-(3-methylidenepent-4-en-1-yl)-1,2,5,6,7,8a-hexahydronaphthalen-2-yl butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 64  0  0  0  0  0  0  0  0999 V2000
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    3.4976   -1.5930    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -3.0683    3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  6
  9  7  1  0
 28 29  1  0
 22 19  1  0
 22 25  1  0
 25 27  1  0
 27 28  1  0
 28  7  1  0
 19 20  1  0
 22 23  1  6
  9 22  1  0
 20 21  2  0
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  6  5  1  0
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 23 24  2  0
 15 16  1  0
  7  8  1  0
 18 19  2  0
  9 42  1  6
 13 14  2  0
  3  4  2  3
  9 10  1  0
 16 17  1  0
 11 45  1  1
 18 53  1  0
 10 43  1  0
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 25 56  1  1
 27 58  1  0
 27 59  1  0
 28 60  1  1
 15 46  1  0
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 29 61  1  0
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 26 57  1  0
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  4 33  1  0
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 17 50  1  0
 17 51  1  0
 17 52  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       1.059   3.853  -1.031  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.320   3.454  -0.817  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.748   2.182  -0.239  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.068   1.956  -0.117  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.670   1.192   0.189  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.153  -0.140   0.806  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.034  -1.141   1.278  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.198  -0.391   2.353  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.099  -1.619   0.083  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.216  -2.285   0.591  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.233  -2.488  -0.538  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.766  -1.231  -0.978  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.779  -0.719  -0.225  0.00  0.00           C+0
HETATM   14  O   UNK     0      -4.261  -1.257   0.761  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.205   0.612  -0.799  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.301   1.268   0.036  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.715   2.610  -0.544  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.596  -3.104  -1.741  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.266  -3.177  -1.928  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.146  -3.847  -3.191  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.296  -4.229  -3.374  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.793  -2.580  -0.975  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.693  -1.739  -1.886  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.273  -0.834  -2.607  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.600  -3.711  -0.271  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.536  -4.383  -1.118  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.441  -3.250   0.921  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.672  -2.410   1.940  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.588  -2.127   3.141  0.00  0.00           C+0
HETATM   30  H   UNK     0       0.863   4.824  -1.474  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.196   3.243  -0.789  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.112   4.145  -1.107  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.471   1.040   0.300  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.807   2.686  -0.436  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.032   1.700   0.921  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.053   0.975  -0.688  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.828  -0.632   0.102  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.771   0.120   1.675  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.836   0.184   3.034  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.504   0.315   1.894  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.381  -1.081   2.976  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.223  -0.710  -0.442  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.993  -3.253   1.054  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.692  -1.667   1.356  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.040  -3.149  -0.197  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.565   0.444  -1.820  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.326   1.266  -0.832  0.00  0.00           H+0
HETATM   48  H   UNK     0      -4.952   1.412   1.066  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.177   0.610   0.088  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.103   2.495  -1.562  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.502   3.062   0.069  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.868   3.303  -0.575  0.00  0.00           H+0
HETATM   53  H   UNK     0      -2.295  -3.505  -2.472  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.647  -4.025  -3.937  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.770  -1.980  -1.875  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.901  -4.477   0.088  0.00  0.00           H+0
HETATM   57  H   UNK     0       2.126  -4.591  -1.985  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.845  -4.144   1.416  0.00  0.00           H+0
HETATM   59  H   UNK     0       3.330  -2.715   0.566  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.859  -3.036   2.332  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.078  -1.547   3.915  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.498  -1.593   2.848  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.904  -3.068   3.605  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2    3    1   32                                                  
CONECT    3    5    2    4                                                  
CONECT    4    3   33   34                                                  
CONECT    5    6    3   35   36                                             
CONECT    6    7    5   37   38                                             
CONECT    7    6    9   28    8                                             
CONECT    8    7   39   40   41                                             
CONECT    9    7   22   42   10                                             
CONECT   10   11    9   43   44                                             
CONECT   11   12   18   10   45                                             
CONECT   12   11   13                                                       
CONECT   13   12   15   14                                                  
CONECT   14   13                                                            
CONECT   15   13   16   46   47                                             
CONECT   16   15   17   48   49                                             
CONECT   17   16   50   51   52                                             
CONECT   18   11   19   53                                                  
CONECT   19   22   20   18                                                  
CONECT   20   19   21   54                                                  
CONECT   21   20                                                            
CONECT   22   19   25   23    9                                             
CONECT   23   22   24   55                                                  
CONECT   24   23                                                            
CONECT   25   22   27   26   56                                             
CONECT   26   25   57                                                       
CONECT   27   25   28   58   59                                             
CONECT   28   29   27    7   60                                             
CONECT   29   28   61   62   63                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36    5                                                            
CONECT   37    6                                                            
CONECT   38    6                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   11                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   20                                                            
CONECT   55   23                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   29                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  128    0
END

RDKit          3D

63 64  0  0  0  0  0  0  0  0999 V2000
    1.0589    3.8527   -1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3196    3.4538   -0.8170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7478    2.1819   -0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0682    1.9561   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701    1.1919    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529   -0.1402    0.8056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0340   -1.1413    1.2784 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1976   -0.3907    2.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0988   -1.6190    0.0834 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2160   -2.2849    0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2327   -2.4882   -0.5379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7662   -1.2306   -0.9776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7793   -0.7186   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2612   -1.2574    0.7608 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2047    0.6121   -0.7985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3010    1.2684    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7155    2.6104   -0.5444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5957   -3.1041   -1.7409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2656   -3.1767   -1.9278 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1459   -3.8473   -3.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -4.2288   -3.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -2.5801   -0.9751 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6933   -1.7386   -1.8855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2731   -0.8340   -2.6065 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -3.7109   -0.2711 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5361   -4.3834   -1.1180 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -3.2502    0.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719   -2.4103    1.9403 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5884   -2.1266    3.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8630    4.8243   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    3.2434   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    4.1447   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4708    1.0402    0.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    2.6860   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    1.7004    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0527    0.9750   -0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8282   -0.6318    0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7707    0.1196    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8355    0.1843    3.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    0.3147    1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -1.0811    2.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -0.7103   -0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -3.2533    1.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6922   -1.6670    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0399   -3.1490   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5646    0.4443   -1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3258    1.2659   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519    1.4116    1.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1766    0.6103    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1026    2.4949   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5015    3.0623    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8683    3.3030   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2949   -3.5045   -2.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471   -4.0250   -3.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7703   -1.9800   -1.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9007   -4.4767    0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1262   -4.5909   -1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8450   -4.1444    1.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3304   -2.7149    0.5657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8586   -3.0362    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0782   -1.5470    3.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976   -1.5930    2.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040   -3.0683    3.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  6
  9  7  1  0
 28 29  1  0
 22 19  1  0
 22 25  1  0
 25 27  1  0
 27 28  1  0
 28  7  1  0
 19 20  1  0
 22 23  1  6
  9 22  1  0
 20 21  2  0
 11 12  1  0
  6  5  1  0
 11 18  1  0
  5  3  1  0
 12 13  1  0
  3  2  1  0
  2  1  2  3
 13 15  1  0
 25 26  1  0
 11 10  1  0
 23 24  2  0
 15 16  1  0
  7  8  1  0
 18 19  2  0
  9 42  1  6
 13 14  2  0
  3  4  2  3
  9 10  1  0
 16 17  1  0
 11 45  1  1
 18 53  1  0
 10 43  1  0
 10 44  1  0
 25 56  1  1
 27 58  1  0
 27 59  1  0
 28 60  1  1
 15 46  1  0
 15 47  1  0
 16 48  1  0
 16 49  1  0
  6 37  1  0
  6 38  1  0
 29 61  1  0
 29 62  1  0
 29 63  1  0
 20 54  1  0
 23 55  1  0
  5 35  1  0
  5 36  1  0
  2 32  1  0
  1 30  1  0
  1 31  1  0
 26 57  1  0
  8 39  1  0
  8 40  1  0
  8 41  1  0
  4 33  1  0
  4 34  1  0
 17 50  1  0
 17 51  1  0
 17 52  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₃₄O₅

Average Mass

402.5310 Da

Monoisotopic Mass

402.24062 Da

IUPAC Name

(2R,4aS,5S,7R,8R,8aS)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-(3-methylidenepent-4-en-1-yl)-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl butanoate

Traditional Name

(2R,4aS,5S,7R,8R,8aS)-4,4a-diformyl-5-hydroxy-7,8-dimethyl-8-(3-methylidenepent-4-en-1-yl)-1,2,5,6,7,8a-hexahydronaphthalen-2-yl butanoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H34O5/c1-6-8-22(28)29-19-12-18(14-25)24(15-26)20(13-19)23(5,10-9-16(3)7-2)17(4)11-21(24)27/h7,12,14-15,17,19-21,27H,2-3,6,8-11,13H2,1,4-5H3/t17-,19+,20+,21+,23-,24+/m1/s1

InChI Key

LJKLFXDBDBCJPX-UYLBCASOSA-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

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

Species Name	Source	Reference
Casearia nigrescens	JEOL database	Williams, R. B., et al, J. Nat. Prod. 70, 206 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as colensane and clerodane diterpenoids. These are diterpenoids with a structure based on the clerodane or the colensane skeleton. Clerodanes arise from labdanes by two methyl migrations.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Colensane and clerodane diterpenoids

Alternative Parents

Substituents

Clerodane diterpenoid
Fatty acid ester
Fatty acyl
Cyclic alcohol
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Aldehyde
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic 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	3.37	ALOGPS
logP	3.33	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	14.45	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	113.32 m³·mol⁻¹	ChemAxon
Polarizability	44.96 Å³	ChemAxon
Number of Rings	2	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17267182

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16109796

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Williams, R. B., et al. (2007). Williams, R. B., et al, J. Nat. Prod. 70, 206 (2007) . J. Nat. Prod..

Showing NP-Card for caseanigrescen D-2 (NP0032663)

MOL for NP0032663 (caseanigrescen D-2)

3D MOL for NP0032663 (caseanigrescen D-2)

3D SDF for NP0032663 (caseanigrescen D-2)

3D-SDF for NP0032663 (caseanigrescen D-2)

PDB for NP0032663 (caseanigrescen D-2)

3D PDB for NP0032663 (caseanigrescen D-2)

SMILES for NP0032663 (caseanigrescen D-2)

INCHI for NP0032663 (caseanigrescen D-2)

Structure for NP0032663 (caseanigrescen D-2)

3D Structure for NP0032663 (caseanigrescen D-2)