Np mrd loader

Showing NP-Card for Ganoderic acid Me (NP0048216)

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Record Information
Version2.0
Created at2022-03-17 20:52:58 UTC
Updated at2022-03-17 20:52:58 UTC
NP-MRD IDNP0048216
Secondary Accession NumbersNone
Natural Product Identification
Common NameGanoderic acid Me
DescriptionGanoderic acid Me, also known as ganoderate me, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderic acid Me is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, ganoderic acid me has been detected, but not quantified in, mushrooms. Ganoderic acid Me is found in Ganoderma lucidum . This could make ganoderic acid me a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048216 (Ganoderic acid Me)


  Mrv0541 02241209022D          

 40 43  0  0  0  0            999 V2000
   -1.8460   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -1.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    2.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -1.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156    0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    1.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -2.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
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3D MOL for NP0048216 (Ganoderic acid Me)

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3D SDF for NP0048216 (Ganoderic acid Me)

  Mrv0541 02241209022D          

 40 43  0  0  0  0            999 V2000
   -1.8460   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160    1.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978    0.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844    1.6260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3844   -0.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2978   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828   -0.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0828    1.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460    0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -0.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -0.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2747   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9883   -1.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859    2.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372    1.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443    2.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6972    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5043    1.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0556    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3372   -1.0593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0289   -2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5596   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0904   -2.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8013    0.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4156    0.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1172    1.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7859   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0388   -2.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0227   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156   -1.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019   -0.4324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  2  0  0  0  0
 28 35  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0048216

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12-13,15,20,26-29H,10-11,14,16-19H2,1-9H3,(H,37,38)/b21-12+

> <INCHI_KEY>
OTUZGGSAOMCYNC-CIAFOILYSA-N

> <FORMULA>
C34H50O6

> <MOLECULAR_WEIGHT>
554.7572

> <EXACT_MASS>
554.360739332

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
64.18731260072951

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
7.69

> <JCHEM_LOGP>
6.1878832169999995

> <ALOGPS_LOGS>
-6.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.656691364092332

> <JCHEM_PKA_STRONGEST_BASIC>
-6.703145109656011

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
157.197

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.17e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0048216 (Ganoderic acid Me)
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PDB for NP0048216 (Ganoderic acid Me)
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      -3.446  -2.347   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.111  -3.117   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.777  -2.347   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.777  -0.807   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.111  -0.037   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.111   1.503   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.777   2.273   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.556   1.503   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.718   3.035   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.718  -1.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.556  -0.037   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.021  -0.512   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.927   0.733   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.021   1.980   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.446   0.733   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.446  -0.807   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.778  -0.037   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.113  -0.807   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.113  -2.347   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -7.445  -3.117   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.467   4.588   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.496   3.443   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.003   3.764   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.035   2.619   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.541   2.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.570   1.796   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.077   2.116   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.496  -1.977   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.787  -4.295   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.778  -3.117   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.769  -4.295   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.096   0.332   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.109   0.972   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.552   3.582   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       1.467  -3.117   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.939  -4.588   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.042  -2.801   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.777  -2.347   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.109  -3.117   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -8.777  -0.807   0.000  0.00  0.00           O+0
CONECT    1    2   16   30                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   11                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11   14                                             
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    4    8   10   12                                             
CONECT   12   11   13   28                                                  
CONECT   13   12   14                                                       
CONECT   14    8   13   22                                                  
CONECT   15   16                                                            
CONECT   16    1    5   15   17                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   30                                                  
CONECT   20   19   38                                                       
CONECT   21   22                                                            
CONECT   22   14   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   33   34                                                  
CONECT   28   12   35                                                       
CONECT   29   30                                                            
CONECT   30    1   19   29   31                                             
CONECT   31   30                                                            
CONECT   32   26                                                            
CONECT   33   27                                                            
CONECT   34   27                                                            
CONECT   35   28   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   20   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

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3D PDB for NP0048216 (Ganoderic acid Me)
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SMILES for NP0048216 (Ganoderic acid Me)
CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O
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INCHI for NP0048216 (Ganoderic acid Me)
InChI=1S/C34H50O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12-13,15,20,26-29H,10-11,14,16-19H2,1-9H3,(H,37,38)/b21-12+
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Synonyms
ValueSource
Ganoderate meGenerator
(-)-Ganoderic acid meHMDB
3alpha,15alpha-Diacetoxy-5alpha-lanosta-7,9(11),24E-trien-26-Oic acidHMDB
Ganodermic acid RHMDB
(2E)-6-[5,12-Bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoateGenerator
Ganoderic acid meMeSH
Chemical FormulaC34H50O6
Average Mass554.7572 Da
Monoisotopic Mass554.36074 Da
IUPAC Name(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid
Traditional Name(2E)-6-[5,12-bis(acetyloxy)-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadeca-1(17),9-dien-14-yl]-2-methylhept-2-enoic acid
CAS Registry Number108026-93-3
SMILES
CC(CC\C=C(/C)C(O)=O)C1CC(OC(C)=O)C2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O
InChI Identifier
InChI=1S/C34H50O6/c1-20(11-10-12-21(2)30(37)38)26-19-29(40-23(4)36)34(9)25-13-14-27-31(5,6)28(39-22(3)35)16-17-32(27,7)24(25)15-18-33(26,34)8/h12-13,15,20,26-29H,10-11,14,16-19H2,1-9H3,(H,37,38)/b21-12+
InChI KeyOTUZGGSAOMCYNC-CIAFOILYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Agaricus bisporusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Ganoderma lucidumFungi
Pleurotus ostreatusFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description 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
    • 

  • Cholane-skeleton
    • 

  • Bile acid, alcohol, or derivatives
    • 

  • Steroid ester
    • 

  • Steroid acid
    • 

  • Steroid
    • 

  • Delta-7-steroid
    • 

  • Tricarboxylic acid or derivatives
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • 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
logP7.69ALOGPS
logP6.19ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)4.66ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area89.9 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity157.2 m³·mol⁻¹ChemAxon
Polarizability64.19 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0035333  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB014003  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13969079  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References