Np mrd loader

Showing NP-Card for Capsorubinidione (NP0335854)

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Record Information
Version2.0
Created at2024-09-11 03:33:30 UTC
Updated at2024-09-11 03:33:30 UTC
NP-MRD IDNP0335854
Secondary Accession NumbersNone
Natural Product Identification
Common NameCapsorubinidione
DescriptionCapsorubinidione belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on Capsorubinidione.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335854 (Capsorubinidione)


  Mrv2104 05262306052D          

 44 45  0  0  0  0            999 V2000
   -4.5413    4.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    7.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   10.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4677   -0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1265    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3680    6.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1068    7.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1750    7.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    5.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    6.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    8.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    5.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    7.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    8.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050    9.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7494    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709    9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4590   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791    0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144    8.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343    4.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    7.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904    2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    9.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6340   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623    7.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6230    8.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7140    0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2818    7.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0465    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3680    7.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1491   -1.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419    7.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875    1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300    8.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
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 31 21  1  0  0  0  0
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 33 25  1  0  0  0  0
 33 27  1  0  0  0  0
 34 26  1  0  0  0  0
 34 28  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37  5  1  0  0  0  0
 37  6  1  0  0  0  0
 37 25  1  0  0  0  0
 38  7  1  0  0  0  0
 38  8  1  0  0  0  0
 38 26  1  0  0  0  0
 39  9  1  0  0  0  0
 39 27  1  0  0  0  0
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 39 37  1  0  0  0  0
 40 10  1  0  0  0  0
 40 28  1  0  0  0  0
 40 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41 33  2  0  0  0  0
 42 34  2  0  0  0  0
 43 35  2  0  0  0  0
 44 36  2  0  0  0  0
M  END
Download

3D MOL for NP0335854 (Capsorubinidione)

Download
3D SDF for NP0335854 (Capsorubinidione)

  Mrv2104 05262306052D          

 44 45  0  0  0  0            999 V2000
   -4.5413    4.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7812    7.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1355    1.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9669   10.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4677   -0.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1265    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3680    6.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1068    7.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5986    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1750    7.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372    5.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    6.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0314    3.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    8.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    5.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1402    7.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4794    3.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431    8.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8384    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9050    9.6387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    2.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2640    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7494    2.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709    9.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4590   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4748    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3791    0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6144    8.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7343    4.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    7.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3904    2.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7119    9.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6340   -0.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0623    7.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4945    1.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6230    8.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7140    0.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2818    7.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0465    0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3680    7.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1491   -1.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2419    7.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6875    1.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4300    8.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  2  0  0  0  0
 15 11  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 23 21  2  0  0  0  0
 24 22  2  0  0  0  0
 29  1  1  0  0  0  0
 29 15  2  0  0  0  0
 29 17  1  0  0  0  0
 30  2  1  0  0  0  0
 30 16  2  0  0  0  0
 30 18  1  0  0  0  0
 31  3  1  0  0  0  0
 31 19  2  0  0  0  0
 31 21  1  0  0  0  0
 32  4  1  0  0  0  0
 32 20  2  0  0  0  0
 32 22  1  0  0  0  0
 33 25  1  0  0  0  0
 33 27  1  0  0  0  0
 34 26  1  0  0  0  0
 34 28  1  0  0  0  0
 35 23  1  0  0  0  0
 36 24  1  0  0  0  0
 37  5  1  0  0  0  0
 37  6  1  0  0  0  0
 37 25  1  0  0  0  0
 38  7  1  0  0  0  0
 38  8  1  0  0  0  0
 38 26  1  0  0  0  0
 39  9  1  0  0  0  0
 39 27  1  0  0  0  0
 39 35  1  0  0  0  0
 39 37  1  0  0  0  0
 40 10  1  0  0  0  0
 40 28  1  0  0  0  0
 40 36  1  0  0  0  0
 40 38  1  0  0  0  0
 41 33  2  0  0  0  0
 42 34  2  0  0  0  0
 43 35  2  0  0  0  0
 44 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0335854

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C/C=C(\C)/C=C\C(=O)C1(C)CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C40H52O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21-,24-22+,29-15+,30-16+,31-19+,32-20-

> <INCHI_KEY>
YOYRSOYUXNJBMN-SBFVYLSTNA-N

> <FORMULA>
C40H52O4

> <MOLECULAR_WEIGHT>
596.852

> <EXACT_MASS>
596.386560154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
72.52424118099636

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z,4E,6Z,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethyl-1,20-bis(1,2,2-trimethyl-4-oxocyclopentyl)icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

> <JCHEM_LOGP>
9.075099878666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.535808818189466

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6122838370741395

> <JCHEM_POLAR_SURFACE_AREA>
68.28

> <JCHEM_REFRACTIVITY>
192.92060000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2Z,4E,6Z,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethyl-1,20-bis(1,2,2-trimethyl-4-oxocyclopentyl)icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335854 (Capsorubinidione)
Download
PDB for NP0335854 (Capsorubinidione)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -8.477   8.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.325  14.423   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.586   3.482   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.272  19.777   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -15.806  -0.018   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -15.169   1.942   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.887  11.816   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -13.266  13.347   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.184   2.658   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.393  14.559   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.416  10.989   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.386  12.134   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -7.525   5.771   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.813  16.528   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.940   9.525   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.862  13.598   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.495   6.916   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.307  16.207   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -9.032   6.091   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -7.289  17.992   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.568   5.267   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.826  17.168   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -12.599   4.123   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -11.332  17.488   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -13.923  -0.856   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.220  13.027   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -11.908   0.608   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.480  15.505   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.971   8.380   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.831  14.743   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -10.062   4.947   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.796  18.312   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.383  -0.856   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -9.450  14.361   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.123   2.658   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.363  16.344   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -14.399   0.608   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.726  13.347   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.153   1.513   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.887  14.879   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -11.478  -2.102   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -7.918  14.522   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.617   2.338   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0     -13.869  16.664   0.000  0.00  0.00           O+0
CONECT    1   29                                                            
CONECT    2   30                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   37                                                            
CONECT    6   37                                                            
CONECT    7   38                                                            
CONECT    8   38                                                            
CONECT    9   39                                                            
CONECT   10   40                                                            
CONECT   11   12   15                                                       
CONECT   12   11   16                                                       
CONECT   13   17   19                                                       
CONECT   14   18   20                                                       
CONECT   15   11   29                                                       
CONECT   16   12   30                                                       
CONECT   17   13   29                                                       
CONECT   18   14   30                                                       
CONECT   19   13   31                                                       
CONECT   20   14   32                                                       
CONECT   21   23   31                                                       
CONECT   22   24   32                                                       
CONECT   23   21   35                                                       
CONECT   24   22   36                                                       
CONECT   25   33   37                                                       
CONECT   26   34   38                                                       
CONECT   27   33   39                                                       
CONECT   28   34   40                                                       
CONECT   29    1   15   17                                                  
CONECT   30    2   16   18                                                  
CONECT   31    3   19   21                                                  
CONECT   32    4   20   22                                                  
CONECT   33   25   27   41                                                  
CONECT   34   26   28   42                                                  
CONECT   35   23   39   43                                                  
CONECT   36   24   40   44                                                  
CONECT   37    5    6   25   39                                             
CONECT   38    7    8   26   40                                             
CONECT   39    9   27   35   37                                             
CONECT   40   10   28   36   38                                             
CONECT   41   33                                                            
CONECT   42   34                                                            
CONECT   43   35                                                            
CONECT   44   36                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

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3D PDB for NP0335854 (Capsorubinidione)
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SMILES for NP0335854 (Capsorubinidione)
C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C/C=C(\C)/C=C\C(=O)C1(C)CC(=O)CC1(C)C
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INCHI for NP0335854 (Capsorubinidione)
InChI=1/C40H52O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21-,24-22+,29-15+,30-16+,31-19+,32-20-
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SynonymsNot Available
Chemical FormulaC40H52O4
Average Mass596.8520 Da
Monoisotopic Mass596.38656 Da
IUPAC Name(2Z,4E,6Z,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethyl-1,20-bis(1,2,2-trimethyl-4-oxocyclopentyl)icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
Traditional Name(2Z,4E,6Z,8E,10E,12E,14E,16Z,18E)-4,8,13,17-tetramethyl-1,20-bis(1,2,2-trimethyl-4-oxocyclopentyl)icosa-2,4,6,8,10,12,14,16,18-nonaene-1,20-dione
CAS Registry NumberNot Available
SMILES
C/C(/C=C/C=C(/C)\C=C\C(=O)C1(C)CC(=O)CC1(C)C)=C\C=C\C=C(/C)\C=C/C=C(\C)/C=C\C(=O)C1(C)CC(=O)CC1(C)C
InChI Identifier
InChI=1/C40H52O4/c1-29(17-13-19-31(3)21-23-35(43)39(9)27-33(41)25-37(39,5)6)15-11-12-16-30(2)18-14-20-32(4)22-24-36(44)40(10)28-34(42)26-38(40,7)8/h11-24H,25-28H2,1-10H3/b12-11+,17-13-,18-14+,23-21-,24-22+,29-15+,30-16+,31-19+,32-20-
InChI KeyYOYRSOYUXNJBMN-SBFVYLSTNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTriterpenoids  
Direct ParentTriterpenoids  
Alternative Parents
Substituents
  • Triterpenoid
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Enone
    • 

  • Acryloyl-group
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP9.08ChemAxon
pKa (Strongest Acidic)19.54ChemAxon
pKa (Strongest Basic)-4.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area68.28 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity192.92 m³·mol⁻¹ChemAxon
Polarizability72.52 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available