NP-MRD: Showing NP-Card for caucanolide E (NP0028664)

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Record Information

Version

2.0

Created at

2021-06-19 20:29:47 UTC

Updated at

2021-06-29 23:55:35 UTC

NP-MRD ID

NP0028664

Secondary Accession Numbers

None

Natural Product Identification

Common Name

caucanolide E

Provided By

JEOL Database JEOL Logo

Description

caucanolide E is found in Pseudopterogorgia bipinnata. caucanolide E was first documented in 2005 (Ospina, C. A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122293D          

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     RDKit          3D

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   -2.1554    0.9559    3.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -0.4480    4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -1.9324    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    0.7038    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -0.9126    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    0.4049    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288    2.0029    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    2.5940    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    2.2028    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 16 25  1  0  0  0  0
 16 17  1  0  0  0  0
 25 27  1  0  0  0  0
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 14 27  1  0  0  0  0
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 10  8  1  0  0  0  0
 20 21  2  0  0  0  0
  8  7  2  0  0  0  0
 20 47  1  0  0  0  0
  7  6  1  0  0  0  0
 19 22  2  3  0  0  0
 14 15  1  0  0  0  0
 22 23  1  0  0  0  0
  5  3  1  0  0  0  0
 22 24  1  0  0  0  0
  5  6  2  0  0  0  0
 25 26  2  0  0  0  0
  6 12  1  0  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
 14 41  1  6  0  0  0
  3  2  1  6  0  0  0
 10 11  2  0  0  0  0
  2  1  1  0  0  0  0
 15 42  1  0  0  0  0
  7 35  1  0  0  0  0
  5 34  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028664

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=O)C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])[C@@]([H])(OC1=O)C([H])([H])[C@@](OC([H])([H])[H])(C(\[H])=C1/OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-13(2)16(12-22)7-6-15-9-18(27-20(15)24)11-21(4,25-5)10-17-8-14(3)19(23)26-17/h8-10,12,18H,6-7,11H2,1-5H3/b17-10-/t18-,21+/m1/s1

> <INCHI_KEY>
MSDPTAGLGJLKRT-NRASONNRSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.433

> <EXACT_MASS>
374.172938557

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
39.175077218047505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(5S)-5-[(2R)-2-methoxy-2-methyl-3-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propyl]-2-oxo-2,5-dihydrofuran-3-yl]ethyl}-3-methylbut-2-enal

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.0582258169999994

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.55268637726699

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7865086996765416

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
103.9225

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{2-[(5S)-5-[(2R)-2-methoxy-2-methyl-3-[(2Z)-4-methyl-5-oxofuran-2-ylidene]propyl]-2-oxo-5H-furan-3-yl]ethyl}-3-methylbut-2-enal

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
   -2.0307   -2.7602   -4.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -1.6391   -3.9237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2399   -1.2799   -2.9964 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8194   -2.4981   -2.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1068   -0.6534   -3.7980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -0.5743   -3.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2101    0.0405   -4.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3592   -0.0286   -3.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    0.4540   -3.9297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0479   -0.7163   -2.3235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8536   -0.9477   -1.4372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -1.0520   -2.2816 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1177   -0.4670   -1.3480 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9302   -1.2232   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059   -0.4748    0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152   -0.8116    2.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9481   -0.1157    3.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5842   -0.3886    2.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.7452    2.8672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7154   -2.6165    3.4040 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1464    0.4758    1.7846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4772    0.1410    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834    1.8902    1.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6631    0.8213    0.4758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9952    1.7701    1.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6542    0.7888   -0.8838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786   -2.6637   -5.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -3.6895   -4.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8312   -2.8096   -5.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -3.1631   -2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6859   -3.1074   -1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -2.2097   -1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249   -0.1908   -4.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0640    0.4930   -5.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0634    1.1773   -3.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -0.3792   -3.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7187    0.9443   -4.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652    0.2210   -1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582    0.7122   -2.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8726   -0.9359   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -2.2491   -0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312   -1.8987    2.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541   -0.5337    2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554    0.9559    3.2119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9385   -0.4480    4.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145   -1.9324    2.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6102    0.7038    0.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -0.9126    0.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    0.4049    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4288    2.0029    0.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    2.5940    1.7822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2086    2.2028    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
  3 13  1  0
 13 14  1  0
 16 25  1  0
 16 17  1  0
 25 27  1  0
 17 18  1  0
 14 27  1  0
 18 19  1  0
 12 10  1  0
 19 20  1  0
 10  8  1  0
 20 21  2  0
  8  7  2  0
 20 47  1  0
  7  6  1  0
 19 22  2  3
 14 15  1  0
 22 23  1  0
  5  3  1  0
 22 24  1  0
  5  6  2  0
 25 26  2  0
  6 12  1  0
  3  4  1  0
  8  9  1  0
 14 41  1  6
  3  2  1  6
 10 11  2  0
  2  1  1  0
 15 42  1  0
  7 35  1  0
  5 34  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 13 39  1  0
 13 40  1  0
 17 43  1  0
 17 44  1  0
 18 45  1  0
 18 46  1  0
 23 48  1  0
 23 49  1  0
 23 50  1  0
 24 51  1  0
 24 52  1  0
 24 53  1  0
  4 31  1  0
  4 32  1  0
  4 33  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.031  -2.760  -4.763  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.284  -1.639  -3.924  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.240  -1.280  -2.996  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.819  -2.498  -2.159  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.107  -0.653  -3.798  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.190  -0.574  -3.469  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.210   0.041  -4.245  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.359  -0.029  -3.582  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.710   0.454  -3.930  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.048  -0.716  -2.324  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.854  -0.948  -1.437  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.720  -1.052  -2.282  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.829  -0.148  -2.118  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.118  -0.467  -1.348  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.930  -1.223  -0.088  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.206  -0.475   0.979  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.115  -0.812   2.424  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.948  -0.116   3.146  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.584  -0.389   2.533  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.040  -1.745   2.867  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.715  -2.616   3.404  0.00  0.00           O+0
HETATM   22  C   UNK     0       0.146   0.476   1.785  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.477   0.141   1.146  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.283   1.890   1.465  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.663   0.821   0.476  0.00  0.00           C+0
HETATM   26  O   UNK     0      -3.995   1.770   1.162  0.00  0.00           O+0
HETATM   27  O   UNK     0      -3.654   0.789  -0.884  0.00  0.00           O+0
HETATM   28  H   UNK     0      -1.079  -2.664  -5.292  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.053  -3.689  -4.188  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.831  -2.810  -5.507  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.157  -3.163  -2.726  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.686  -3.107  -1.882  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.293  -2.210  -1.244  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.425  -0.191  -4.732  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.064   0.493  -5.214  0.00  0.00           H+0
HETATM   36  H   UNK     0       5.063   1.177  -3.188  0.00  0.00           H+0
HETATM   37  H   UNK     0       5.419  -0.379  -3.965  0.00  0.00           H+0
HETATM   38  H   UNK     0       4.719   0.944  -4.909  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.065   0.221  -1.418  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.058   0.712  -2.767  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.873  -0.936  -1.987  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.600  -2.249  -0.025  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.031  -1.899   2.542  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.054  -0.534   2.919  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.155   0.956   3.212  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.938  -0.448   4.193  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.014  -1.932   2.617  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.610   0.704   0.215  0.00  0.00           H+0
HETATM   49  H   UNK     0       1.561  -0.913   0.867  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.298   0.405   1.820  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.429   2.003   0.385  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.494   2.594   1.782  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.209   2.203   1.949  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3   13    5    4    2                                             
CONECT    4    3   31   32   33                                             
CONECT    5    3    6   34                                                  
CONECT    6    7    5   12                                                  
CONECT    7    8    6   35                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   36   37   38                                             
CONECT   10   12    8   11                                                  
CONECT   11   10                                                            
CONECT   12   10    6                                                       
CONECT   13    3   14   39   40                                             
CONECT   14   13   27   15   41                                             
CONECT   15   16   14   42                                                  
CONECT   16   15   25   17                                                  
CONECT   17   16   18   43   44                                             
CONECT   18   17   19   45   46                                             
CONECT   19   18   20   22                                                  
CONECT   20   19   21   47                                                  
CONECT   21   20                                                            
CONECT   22   19   23   24                                                  
CONECT   23   22   48   49   50                                             
CONECT   24   22   51   52   53                                             
CONECT   25   16   27   26                                                  
CONECT   26   25                                                            
CONECT   27   25   14                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37    9                                                            
CONECT   38    9                                                            
CONECT   39   13                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   20                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   23                                                            
CONECT   51   24                                                            
CONECT   52   24                                                            
CONECT   53   24                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

RDKit          3D

53 54  0  0  0  0  0  0  0  0999 V2000
   -2.0307   -2.7602   -4.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₆

Average Mass

374.4330 Da

Monoisotopic Mass

374.17294 Da

IUPAC Name

2-{2-[(5S)-5-[(2R)-2-methoxy-2-methyl-3-[(2Z)-4-methyl-5-oxo-2,5-dihydrofuran-2-ylidene]propyl]-2-oxo-2,5-dihydrofuran-3-yl]ethyl}-3-methylbut-2-enal

Traditional Name

2-{2-[(5S)-5-[(2R)-2-methoxy-2-methyl-3-[(2Z)-4-methyl-5-oxofuran-2-ylidene]propyl]-2-oxo-5H-furan-3-yl]ethyl}-3-methylbut-2-enal

CAS Registry Number

Not Available

SMILES

[H]C(=O)C(=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C1=C([H])[C@@]([H])(OC1=O)C([H])([H])[C@@](OC([H])([H])[H])(C(\[H])=C1/OC(=O)C(=C1[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C21H26O6/c1-13(2)16(12-22)7-6-15-9-18(27-20(15)24)11-21(4,25-5)10-17-8-14(3)19(23)26-17/h8-10,12,18H,6-7,11H2,1-5H3/b17-10-/t18-,21+/m1/s1

InChI Key

MSDPTAGLGJLKRT-NRASONNRSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Antillogorgia bipinnata	JEOL database	Ospina, C. A., et al, J. Nat. Prod. 68, 1519 (2005)

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	3.11	ALOGPS
logP	3.06	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	78.9 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	103.92 m³·mol⁻¹	ChemAxon
Polarizability	39.18 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

Not Available

References

General References

Ospina, C. A., et al. (2005). Ospina, C. A., et al, J. Nat. Prod. 68, 1519 (2005). J. Nat. Prod..

Showing NP-Card for caucanolide E (NP0028664)

MOL for NP0028664 (caucanolide E)

3D MOL for NP0028664 (caucanolide E)

3D SDF for NP0028664 (caucanolide E)

3D-SDF for NP0028664 (caucanolide E)

PDB for NP0028664 (caucanolide E)

3D PDB for NP0028664 (caucanolide E)

SMILES for NP0028664 (caucanolide E)

INCHI for NP0028664 (caucanolide E)

Structure for NP0028664 (caucanolide E)

3D Structure for NP0028664 (caucanolide E)