Np mrd loader

Showing NP-Card for Cucurbitacin C (NP0048046)

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Record Information
Version2.0
Created at2022-03-17 20:50:13 UTC
Updated at2022-03-17 20:50:13 UTC
NP-MRD IDNP0048046
Secondary Accession NumbersNone
Natural Product Identification
Common NameCucurbitacin C
DescriptionCucurbitacin C 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 C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Cucurbitacin C has been detected, but not quantified in, cucumbers and fruits. Cucurbitacin C is found in Bryonia alba , Citrullus colocynthis , Cucumis sativus and Cucurbita foetidissima. This could make cucurbitacin C a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048046 (Cucurbitacin C)


  Mrv0541 05061308012D          

 40 43  0  0  0  0            999 V2000
   11.6556    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3152    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6627    0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -3.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -3.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287    1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6825    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171    0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8492    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035   -0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4890    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0695    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5964    0.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285   -0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684    2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2841    1.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954    1.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -0.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  2  0  0  0  0
 18  1  1  0  0  0  0
 19  9  2  0  0  0  0
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 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 14  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 22  1  0  0  0  0
 30  7  1  0  0  0  0
 30 16  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31  8  1  0  0  0  0
 31 24  1  0  0  0  0
 31 26  1  0  0  0  0
 32 17  1  0  0  0  0
 32 20  1  0  0  0  0
 32 22  1  0  0  0  0
 32 25  1  0  0  0  0
 33 18  2  0  0  0  0
 34 21  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 31  1  0  0  0  0
 38 18  1  0  0  0  0
 38 27  1  0  0  0  0
 17 39  1  0  0  0  0
 25 40  2  0  0  0  0
M  END
Download

3D MOL for NP0048046 (Cucurbitacin C)

Download
3D SDF for NP0048046 (Cucurbitacin C)

  Mrv0541 05061308012D          

 40 43  0  0  0  0            999 V2000
   11.6556    1.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3152    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6627    0.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7138   -3.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533   -3.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1236   -1.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1168    0.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    0.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   -2.7525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1772   -1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241   -2.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4640   -1.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1287    1.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6825    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8204   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3171    0.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8022   -0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8492    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -2.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -1.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3035   -0.6824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217   -1.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662   -2.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    1.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8167   -0.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4890    1.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818   -2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351   -1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0328   -0.2734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0695    0.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062   -1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5964    0.0672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285   -0.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528   -2.7604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7684    2.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2841    1.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2954    1.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4038   -0.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560    0.0710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 14 13  2  0  0  0  0
 18  1  1  0  0  0  0
 19  9  2  0  0  0  0
 20 10  1  0  0  0  0
 20 19  1  0  0  0  0
 21 15  1  0  0  0  0
 22 11  1  0  0  0  0
 23 12  1  0  0  0  0
 24 13  1  0  0  0  0
 25 16  1  0  0  0  0
 26 21  1  0  0  0  0
 27  2  1  0  0  0  0
 27  3  1  0  0  0  0
 27 14  1  0  0  0  0
 28  4  1  0  0  0  0
 28  5  1  0  0  0  0
 28 19  1  0  0  0  0
 28 23  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 29 22  1  0  0  0  0
 30  7  1  0  0  0  0
 30 16  1  0  0  0  0
 30 26  1  0  0  0  0
 30 29  1  0  0  0  0
 31  8  1  0  0  0  0
 31 24  1  0  0  0  0
 31 26  1  0  0  0  0
 32 17  1  0  0  0  0
 32 20  1  0  0  0  0
 32 22  1  0  0  0  0
 32 25  1  0  0  0  0
 33 18  2  0  0  0  0
 34 21  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  2  0  0  0  0
 37 31  1  0  0  0  0
 38 18  1  0  0  0  0
 38 27  1  0  0  0  0
 17 39  1  0  0  0  0
 25 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0048046

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+

> <INCHI_KEY>
DGIGXLXLGBAJJN-BUHFOSPRSA-N

> <FORMULA>
C32H48O8

> <MOLECULAR_WEIGHT>
560.7187

> <EXACT_MASS>
560.334918512

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
62.02010216969717

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-6-[5,13-dihydroxy-1-(hydroxymethyl)-6,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.159852057666666

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.621618672798917

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.93835093706144

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8705403425165058

> <JCHEM_POLAR_SURFACE_AREA>
141.36

> <JCHEM_REFRACTIVITY>
152.14810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cucurbitacin C

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048046 (Cucurbitacin C)
Download
PDB for NP0048046 (Cucurbitacin C)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      21.757   1.916   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.388   3.914   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.037   0.903   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.932  -6.322   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.953  -6.328   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.431  -3.582   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.418   1.021   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.662   0.964   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.607  -5.138   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.931  -2.065   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.938  -4.364   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.599  -2.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.174   3.226   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.207   2.084   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.731  -2.522   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.925   0.256   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.097  -1.512   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      20.252   1.591   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.271  -4.372   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.267  -2.832   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.633  -1.274   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.934  -2.824   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.604  -4.379   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.668   2.901   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.594  -0.518   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.725  -0.030   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.713   2.408   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.939  -5.145   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.266  -2.051   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      11.261  -0.510   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.196   1.435   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.598  -2.058   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      19.780   0.125   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.173  -1.270   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.272  -5.153   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.634   4.043   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.730   1.907   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      19.218   2.733   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.354  -0.049   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       7.198   0.133   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   27                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8   31                                                            
CONECT    9   11   19                                                       
CONECT   10   12   20                                                       
CONECT   11    9   22                                                       
CONECT   12   10   23                                                       
CONECT   13   14   24                                                       
CONECT   14   13   27                                                       
CONECT   15   21   29                                                       
CONECT   16   25   30                                                       
CONECT   17   32   39                                                       
CONECT   18    1   33   38                                                  
CONECT   19    9   20   28                                                  
CONECT   20   10   19   32                                                  
CONECT   21   15   26   34                                                  
CONECT   22   11   29   32                                                  
CONECT   23   12   28   35                                                  
CONECT   24   13   31   36                                                  
CONECT   25   16   32   40                                                  
CONECT   26   21   30   31                                                  
CONECT   27    2    3   14   38                                             
CONECT   28    4    5   19   23                                             
CONECT   29    6   15   22   30                                             
CONECT   30    7   16   26   29                                             
CONECT   31    8   24   26   37                                             
CONECT   32   17   20   22   25                                             
CONECT   33   18                                                            
CONECT   34   21                                                            
CONECT   35   23                                                            
CONECT   36   24                                                            
CONECT   37   31                                                            
CONECT   38   18   27                                                       
CONECT   39   17                                                            
CONECT   40   25                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

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3D PDB for NP0048046 (Cucurbitacin C)
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SMILES for NP0048046 (Cucurbitacin C)
CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC12C
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INCHI for NP0048046 (Cucurbitacin C)
InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+
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Synonyms
ValueSource
Cucurbitacine (c)HMDB
(3E)-6-[5,13-Dihydroxy-1-(hydroxymethyl)-6,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetic acidGenerator
Cucurbitacin CMeSH
Chemical FormulaC32H48O8
Average Mass560.7187 Da
Monoisotopic Mass560.33492 Da
IUPAC Name(3E)-6-[5,13-dihydroxy-1-(hydroxymethyl)-6,6,11,15-tetramethyl-17-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-14-yl]-6-hydroxy-2-methyl-5-oxohept-3-en-2-yl acetate
Traditional Namecucurbitacin C
CAS Registry Number5988-76-1
SMILES
CC(=O)OC(C)(C)\C=C\C(=O)C(C)(O)C1C(O)CC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(CO)C(=O)CC12C
InChI Identifier
InChI=1S/C32H48O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,13-14,20-23,26,33,35-36,39H,10-12,15-17H2,1-8H3/b14-13+
InChI KeyDGIGXLXLGBAJJN-BUHFOSPRSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Bryonia albaPlant
Citrullus colocynthisPlant
Cucumis sativusLOTUS Database
Cucumis sativus L.FooDB
Cucurbita foetidissimaLOTUS Database
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
  • Cucurbitacin skeleton
    • 

  • Triterpenoid
    • 

  • 22-oxosteroid
    • 

  • 21-oxosteroid
    • 

  • 20-hydroxysteroid
    • 

  • Steroid ester
    • 

  • 3-hydroxy-delta-5-steroid
    • 

  • Hydroxysteroid
    • 

  • 3-hydroxysteroid
    • 

  • 11-oxosteroid
    • 

  • Oxosteroid
    • 

  • 16-hydroxysteroid
    • 

  • Delta-5-steroid
    • 

  • Acyloin
    • 

  • Acryloyl-group
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Cyclic alcohol
    • 

  • Alpha-hydroxy ketone
    • 

  • Enone
    • 

  • Tertiary alcohol
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Ketone
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Organic oxygen compound
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP3.19ALOGPS
logP2.16ChemAxon
logS-4.7ALOGPS
pKa (Strongest Acidic)12.94ChemAxon
pKa (Strongest Basic)-0.87ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area141.36 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity152.15 m³·mol⁻¹ChemAxon
Polarizability62.02 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0034706  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013239  
KNApSAcK IDC00003684  
Chemspider ID4730532  
KEGG Compound IDC08795  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5874476  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References