MiMeDB: Showing metabocard for Ganoderic acid N (MMDBc0010668)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-05-15 02:46:08 UTC

Update Date

2022-12-15 22:51:44 UTC

MiMeDB ID

MMDBc0010668

Metabolite Identification

Common Name

Ganoderic acid N

Description

Ganoderic acid N, also known as ganoderate N, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on Ganoderic acid N.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652305152104462D          

 42 45  0  0  1  0            999 V2000
   -0.4374   -2.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -1.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -2.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -3.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2419   -1.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -3.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -3.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -1.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    3.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  8  1  0  0  0  0
 22 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 23  2  0  0  0  0
 25 15  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  1  0  0  0
 27  9  1  0  0  0  0
 27 19  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  1  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 13  1  0  0  0  0
 20 29  1  1  0  0  0
 30  7  1  6  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 16  2  0  0  0  0
 17 32  1  1  0  0  0
 33 18  2  0  0  0  0
 34 21  2  0  0  0  0
 35 22  2  0  0  0  0
 36 25  2  0  0  0  0
 37 25  1  0  0  0  0
 38 29  1  0  0  0  0
 39 15  1  0  0  0  0
 17 40  1  6  0  0  0
 19 41  1  6  0  0  0
 20 42  1  6  0  0  0
M  END


  Mrv1652305152104462D          

 42 45  0  0  1  0            999 V2000
   -0.4374   -2.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7119    3.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7094    2.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232    0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1073    0.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2124   -0.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451    2.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5655   -1.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520    2.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867    1.7614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -0.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    0.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -2.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0592   -1.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.6391    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8111    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    2.1537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3574    0.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5278    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962    2.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914    1.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7610   -3.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    1.3777    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4672    0.9421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8637    0.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475    1.7180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2419   -1.2108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3081    3.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -0.1741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399    1.8134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1230    3.0489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4501   -3.9290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5783   -3.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5151    0.8239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7483   -1.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1202    3.4151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    2.0084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1676    1.1244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0  0  0  0
 15  1  1  0  0  0  0
 15 10  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  1  0  0  0  0
 17 11  1  0  0  0  0
 18 14  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  8  1  0  0  0  0
 22 12  1  0  0  0  0
 23 18  1  0  0  0  0
 24 17  1  0  0  0  0
 24 23  2  0  0  0  0
 25 15  1  0  0  0  0
 26  2  1  0  0  0  0
 26  3  1  0  0  0  0
 26 19  1  0  0  0  0
 26 21  1  0  0  0  0
 27  4  1  1  0  0  0
 27  9  1  0  0  0  0
 27 19  1  0  0  0  0
 27 23  1  0  0  0  0
 28  5  1  1  0  0  0
 28 14  1  0  0  0  0
 28 20  1  0  0  0  0
 29  6  1  0  0  0  0
 29 13  1  0  0  0  0
 20 29  1  1  0  0  0
 30  7  1  6  0  0  0
 30 22  1  0  0  0  0
 30 24  1  0  0  0  0
 30 28  1  0  0  0  0
 31 16  2  0  0  0  0
 17 32  1  1  0  0  0
 33 18  2  0  0  0  0
 34 21  2  0  0  0  0
 35 22  2  0  0  0  0
 36 25  2  0  0  0  0
 37 25  1  0  0  0  0
 38 29  1  0  0  0  0
 39 15  1  0  0  0  0
 17 40  1  6  0  0  0
 19 41  1  6  0  0  0
 20 42  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0010668

> <DATABASE_NAME>
MIME

> <SMILES>
[H]C(C)(CC(=O)CC(C)(O)[C@@]1([H])CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])C[C@]3([H])O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H42O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-20,32,38H,8-14H2,1-7H3,(H,36,37)/t15?,17-,19-,20-,27-,28+,29?,30-/m0/s1

> <INCHI_KEY>
XXHBQOHASACCAP-QNYQZGHFSA-N

> <FORMULA>
C30H42O8

> <MOLECULAR_WEIGHT>
530.658

> <EXACT_MASS>
530.287968312

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.35784742211554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-6-[(2S,7R,9S,11R,14S,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.7076098450000003

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.23591134476089

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.211419772736281

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9883822493331644

> <JCHEM_POLAR_SURFACE_AREA>
146.04

> <JCHEM_REFRACTIVITY>
139.6351

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-6-[(2S,7R,9S,11R,14S,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0      -0.816  -4.902   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.929   5.737   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.791   5.064   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.897   1.123   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.200   0.373   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.396  -0.352   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.764   4.702   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.929   1.666   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.413   1.394   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.922  -3.265   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.950   5.197   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.095   3.288   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.557  -0.623   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.865   0.581   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.342  -4.692   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.977  -2.050   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.434   4.926   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.381   0.852   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.943   4.020   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.667   1.809   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.452   3.114   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.179   4.152   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.904   2.301   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.911   3.478   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.287  -5.908   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.459   4.291   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.420   2.572   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.872   1.759   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.612   0.593   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.395   3.207   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.452  -2.260   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.442   6.104   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       4.374  -0.325   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.968   3.385   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.230   5.691   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -2.707  -7.334   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -4.813  -5.697   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.828   1.538   0.000  0.00  0.00           O+0
HETATM   39  H   UNK     0      -1.397  -3.476   0.000  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.958   6.375   0.000  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.427   3.749   0.000  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.180   2.099   0.000  0.00  0.00           H+0
CONECT    1   15                                                            
CONECT    2   26                                                            
CONECT    3   26                                                            
CONECT    4   27                                                            
CONECT    5   28                                                            
CONECT    6   29                                                            
CONECT    7   30                                                            
CONECT    8    9   21                                                       
CONECT    9    8   27                                                       
CONECT   10   15   16                                                       
CONECT   11   17   19                                                       
CONECT   12   20   22                                                       
CONECT   13   16   29                                                       
CONECT   14   18   28                                                       
CONECT   15    1   10   25   39                                             
CONECT   16   10   13   31                                                  
CONECT   17   11   24   32   40                                             
CONECT   18   14   23   33                                                  
CONECT   19   11   26   27   41                                             
CONECT   20   12   28   29   42                                             
CONECT   21    8   26   34                                                  
CONECT   22   12   30   35                                                  
CONECT   23   18   24   27                                                  
CONECT   24   17   23   30                                                  
CONECT   25   15   36   37                                                  
CONECT   26    2    3   19   21                                             
CONECT   27    4    9   19   23                                             
CONECT   28    5   14   20   30                                             
CONECT   29    6   13   20   38                                             
CONECT   30    7   22   24   28                                             
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   21                                                            
CONECT   35   22                                                            
CONECT   36   25                                                            
CONECT   37   25                                                            
CONECT   38   29                                                            
CONECT   39   15                                                            
CONECT   40   17                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   90    0
END

Synonyms

Value	Source
Ganoderate N	Generator

Chemical Formula

C₃₀H₄₂O₈

Average Molecular Weight

530.658

Monoisotopic Molecular Weight

530.287968312

IUPAC Name

6-hydroxy-6-[(2S,7R,9S,11R,14S,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

Traditional Name

6-hydroxy-6-[(2S,7R,9S,11R,14S,15R)-9-hydroxy-2,6,6,11,15-pentamethyl-5,12,17-trioxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methyl-4-oxoheptanoic acid

CAS Registry Number

Not Available

SMILES

[H]C(C)(CC(=O)CC(C)(O)[C@@]1([H])CC(=O)[C@@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@]1([H])C[C@]3([H])O)C(O)=O

InChI Identifier

InChI=1S/C30H42O8/c1-15(25(36)37)10-16(31)13-29(6,38)20-12-22(35)30(7)24-17(32)11-19-26(2,3)21(34)8-9-27(19,4)23(24)18(33)14-28(20,30)5/h15,17,19-20,32,38H,8-14H2,1-7H3,(H,36,37)/t15?,17-,19-,20-,27-,28+,29?,30-/m0/s1

InChI Key

XXHBQOHASACCAP-QNYQZGHFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Dihydroxy bile acid, alcohol, or derivatives
Hydroxy bile acid, alcohol, or derivatives
23-oxosteroid
Bile acid, alcohol, or derivatives
20-hydroxysteroid
Steroid acid
3-oxosteroid
14-alpha-methylsteroid
Hydroxysteroid
11-oxosteroid
15-oxosteroid
Oxosteroid
7-alpha-hydroxysteroid
7-hydroxysteroid
3-oxo-5-alpha-steroid
Steroid
Medium-chain keto acid
Gamma-keto acid
Cyclohexenone
Beta-hydroxy ketone
Keto acid
Tertiary alcohol
Secondary alcohol
Cyclic ketone
Ketone
Carboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Alcohol
Organooxygen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	0.031 g/L	ALOGPS
logP	3.04	ALOGPS
logP	2.71	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	4.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	146.04 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.64 m³·mol⁻¹	ChemAxon
Polarizability	57.36 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Basidiomycota	4	Human Feces	Metabolic reconstruction;

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

C00023844

Chemspider ID

78442635

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585924

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

van Santen JA, Poynton EF, Iskakova D, McMann E, Alsup TA, Clark TN, Fergusson CH, Fewer DP, Hughes AH, McCadden CA, Parra J, Soldatou S, Rudolf JD, Janssen EM, Duncan KR, Linington RG: The Natural Products Atlas 2.0: a database of microbially-derived natural products. Nucleic Acids Res. 2022 Jan 7;50(D1):D1317-D1323. doi: 10.1093/nar/gkab941. [PubMed:34718710 ]

Showing metabocard for Ganoderic acid N (MMDBc0010668)

MOL for #<Metabolite:0x000055b76e0d6788>

3D MOL for #<Metabolite:0x000055b76e0d6788>

3D SDF for #<Metabolite:0x000055b76e0d6788>

3D-SDF for #<Metabolite:0x000055b76e0d6788>

PDB for #<Metabolite:0x000055b76e0d6788>

3D PDB for #<Metabolite:0x000055b76e0d6788>

SMILES for #<Metabolite:0x000055b76e0d6788>

INCHI for #<Metabolite:0x000055b76e0d6788>

Structure for #<Metabolite:0x000055b76e0d6788>

3D Structure for #<Metabolite:0x000055b76e0d6788>