Np mrd loader

Showing NP-Card for Cucurbitacin E (NP0048355)

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Record Information
Version2.0
Created at2022-03-17 20:55:10 UTC
Updated at2022-03-17 20:55:10 UTC
NP-MRD IDNP0048355
Secondary Accession NumbersNone
Natural Product Identification
Common NameCucurbitacin E
DescriptionCucurbitacin E belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions. Cucurbitacin E is found in Bacopa monnieri , Begonia nantoensis, Bryonia alba , Bryonia dioica , Citrullus colocynthis , Ecballium elaterium , Iberis amara L. and Momordica charantia . Cucurbitacin E is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048355 (Cucurbitacin E)


  Mrv0541 02241216282D          

 40 43  0  0  0  0            999 V2000
    0.3322    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    0.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    1.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -2.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -2.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -2.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -3.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581   -1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    2.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8815    2.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5534    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587    2.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -0.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    3.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    2.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  2  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 39  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
Download

3D MOL for NP0048355 (Cucurbitacin E)

Download
3D SDF for NP0048355 (Cucurbitacin E)

  Mrv0541 02241216282D          

 40 43  0  0  0  0            999 V2000
    0.3322    0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315    0.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3315   -0.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1702    0.9962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3581    1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9149    0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1034    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7339    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9224    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    0.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    1.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    1.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5132    2.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7747    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5800   -0.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9156    0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7270    1.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103   -2.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4724   -2.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7345   -2.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -3.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5466   -0.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3581   -1.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702   -1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2511    1.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937    2.0296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2505    2.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    2.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701    2.7675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5534    2.1032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587    2.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0368    3.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103   -0.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1770    3.2107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747    2.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    1.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5 39  1  0  0  0  0
  6  7  2  0  0  0  0
  6 36  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
 15 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 39  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C

> <INCHI_IDENTIFIER>
InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+

> <INCHI_KEY>
NDYMQXYDSVBNLL-OUKQBFOZSA-N

> <FORMULA>
C32H44O8

> <MOLECULAR_WEIGHT>
556.687

> <EXACT_MASS>
556.303618384

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
60.609566664571844

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-6-{4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl}-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.4833167283333326

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.942907424646467

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.086397009385625

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8838656995388243

> <JCHEM_POLAR_SURFACE_AREA>
138.2

> <JCHEM_REFRACTIVITY>
152.61180000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cucurbitacin E

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048355 (Cucurbitacin E)
Download
PDB for NP0048355 (Cucurbitacin E)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.620   1.860   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.619   1.447   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.619  -0.206   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      -7.784   1.860   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -6.268   2.273   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.441   1.034   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.926   1.172   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.237   2.548   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.722   2.548   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.135   1.034   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.860   1.721   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.446   3.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.825   3.513   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.825   5.029   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.446   5.442   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.683  -0.757   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.442   0.208   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.442   1.721   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.957   2.411   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       5.993  -3.789   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.615  -4.477   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.238  -3.789   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.754  -5.993   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.754  -1.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.268  -2.273   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.784  -2.548   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.651   1.172   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.202   2.548   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       5.028   3.789   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.201   3.789   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -3.512   5.166   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.998   5.166   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.033   3.926   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.483   4.340   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.069   5.855   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.993  -0.482   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       4.064   5.993   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -7.233   4.202   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.717   3.650   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.717   5.305   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6   39                                                  
CONECT    6    5    7   36                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    2    8   10   33                                             
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    1   11   13   34                                             
CONECT   13   12   14   28                                                  
CONECT   14   13   15   37                                                  
CONECT   15   14   34                                                       
CONECT   16   17   25                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18                                                            
CONECT   20   21   25                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   25                                                            
CONECT   25   16   20   24   26                                             
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   13   18   27   29                                             
CONECT   29   28                                                            
CONECT   30    8   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33    9   32   34                                                  
CONECT   34   12   15   33   35                                             
CONECT   35   34                                                            
CONECT   36    6                                                            
CONECT   37   14                                                            
CONECT   38   39                                                            
CONECT   39    5   30   38   40                                             
CONECT   40   39                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

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3D PDB for NP0048355 (Cucurbitacin E)
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SMILES for NP0048355 (Cucurbitacin E)
CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
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INCHI for NP0048355 (Cucurbitacin E)
InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+
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SynonymsNot Available
Chemical FormulaC32H44O8
Average Mass556.6870 Da
Monoisotopic Mass556.30362 Da
IUPAC Name(3E)-6-{4,13-dihydroxy-1,6,6,11,15-pentamethyl-5,17-dioxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-3,7-dien-14-yl}-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate
Traditional Namecucurbitacin E
CAS Registry Number18444-66-1
SMILES
CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(C=C(O)C(=O)C4(C)C)C3(C)C(=O)CC12C
InChI Identifier
InChI=1S/C32H44O8/c1-17(33)40-27(2,3)13-12-23(36)32(9,39)25-21(35)15-29(6)22-11-10-18-19(14-20(34)26(38)28(18,4)5)31(22,8)24(37)16-30(25,29)7/h10,12-14,19,21-22,25,34-35,39H,11,15-16H2,1-9H3/b13-12+
InChI KeyNDYMQXYDSVBNLL-OUKQBFOZSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bacopa monnieriPlant
Begonia nantoensisPlant
Bryonia albaPlant
Bryonia dioicaPlant
Citrullus colocynthisPlant
Citrullus lanatusFooDB
Cucumis meloFooDB
Cucumis sativus L.FooDB
Ecballium elateriumPlant
Iberis amaraPlant
Momordica charantiaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cucurbitacins. These are polycyclic compounds containing the tetracyclic cucurbitane nucleus skeleton, 19-(10->9b)-abeo-10alanost-5-ene (also known as 9b-methyl-19-nor lanosta-5-ene), with a variety of oxygenation functionalities at different positions.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassSteroids and steroid derivatives  
Sub ClassCucurbitacins  
Direct ParentCucurbitacins  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Cucurbitacin skeleton
    • 

  • 22-oxosteroid
    • 

  • 21-oxosteroid
    • 

  • 20-hydroxysteroid
    • 

  • Steroid ester
    • 

  • 3-oxo-delta-1-steroid
    • 

  • 3-oxosteroid
    • 

  • 2-hydroxysteroid
    • 

  • 16-hydroxysteroid
    • 

  • Hydroxysteroid
    • 

  • Oxosteroid
    • 

  • 11-oxosteroid
    • 

  • Delta-1-steroid
    • 

  • Cyclohexenone
    • 

  • Acyloin
    • 

  • Cyclic alcohol
    • 

  • Alpha-hydroxy ketone
    • 

  • Tertiary alcohol
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Acryloyl-group
    • 

  • Enone
    • 

  • Cyclic ketone
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Enol
    • 

  • Hydrocarbon derivative
    • 

  • Carbonyl group
    • 

  • Organic oxide
    • 

  • Alcohol
    • 

  • Organooxygen compound
    • 

  • Organic oxygen compound
    • 

  • Aliphatic homopolycyclic compound
Molecular FrameworkAliphatic homopolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.72ALOGPS
logP3.48ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)9.09ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area138.2 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity152.61 m³·mol⁻¹ChemAxon
Polarizability60.61 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014623  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkCucurbitacin E  
METLIN IDNot Available
PubChem Compound5353547  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available