Np mrd loader

Showing NP-Card for Ganoderiol C (NP0048897)

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Record Information
Version2.0
Created at2022-03-17 21:03:55 UTC
Updated at2022-03-17 21:03:55 UTC
NP-MRD IDNP0048897
Secondary Accession NumbersNone
Natural Product Identification
Common NameGanoderiol C
DescriptionGanoderiol C belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Ganoderiol C is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, ganoderiol C has been detected, but not quantified in, mushrooms. Ganoderiol C is found in Ganoderma lucidum . This could make ganoderiol C a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0048897 (Ganoderiol C)


  Mrv0541 05061310012D          

 37 40  0  0  0  0            999 V2000
    2.6753    1.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 26 11  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  5  1  0  0  0  0
 29 15  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31  7  1  0  0  0  0
 31 17  1  0  0  0  0
 31 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32  8  1  0  0  0  0
 32 19  1  0  0  0  0
 32 26  1  0  0  0  0
 33 19  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  1  0  0  0  0
 36 32  1  0  0  0  0
 37  9  1  0  0  0  0
 37 23  1  0  0  0  0
M  END
Download

3D MOL for NP0048897 (Ganoderiol C)

Download
3D SDF for NP0048897 (Ganoderiol C)

  Mrv0541 05061310012D          

 37 40  0  0  0  0            999 V2000
    2.6753    1.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583   -2.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    0.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4206    0.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3344   -1.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185   -2.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6563    0.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    0.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0302   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5238   -2.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245   -0.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223   -1.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587   -1.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102   -1.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3061   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -1.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538   -1.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8026   -0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390   -0.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2934   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708   -0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784   -1.2788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -0.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7998   -2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234   -3.5188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0511   -0.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -1.5648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1484   -3.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193    1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 11 10  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 20  2  1  0  0  0  0
 20 10  1  0  0  0  0
 21 12  1  0  0  0  0
 21 20  1  0  0  0  0
 22 13  1  0  0  0  0
 23 18  1  0  0  0  0
 24 18  1  0  0  0  0
 25 14  1  0  0  0  0
 26 11  1  0  0  0  0
 27 22  2  0  0  0  0
 27 23  1  0  0  0  0
 28  3  1  0  0  0  0
 28  4  1  0  0  0  0
 28 24  1  0  0  0  0
 28 25  1  0  0  0  0
 29  5  1  0  0  0  0
 29 15  1  0  0  0  0
 29 22  1  0  0  0  0
 29 24  1  0  0  0  0
 30  6  1  0  0  0  0
 30 16  1  0  0  0  0
 30 21  1  0  0  0  0
 31  7  1  0  0  0  0
 31 17  1  0  0  0  0
 31 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32  8  1  0  0  0  0
 32 19  1  0  0  0  0
 32 26  1  0  0  0  0
 33 19  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  1  0  0  0  0
 36 32  1  0  0  0  0
 37  9  1  0  0  0  0
 37 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0048897

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO)C1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C32H54O5/c1-9-37-23-18-24-28(3,4)25(34)14-15-29(24,5)22-13-16-30(6)21(12-17-31(30,7)27(22)23)20(2)10-11-26(35)32(8,36)19-33/h20-21,23-24,26,33,35-36H,9-19H2,1-8H3

> <INCHI_KEY>
NBPAZLNDCXUMSM-UHFFFAOYSA-N

> <FORMULA>
C32H54O5

> <MOLECULAR_WEIGHT>
518.7682

> <EXACT_MASS>
518.397124838

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
62.178995540315455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-ethoxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
4.851974840666666

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579268393660769

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.189671190919626

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1028507388909476

> <JCHEM_POLAR_SURFACE_AREA>
86.99000000000001

> <JCHEM_REFRACTIVITY>
148.629

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-ethoxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0048897 (Ganoderiol C)
Download
PDB for NP0048897 (Ganoderiol 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       4.994   2.864   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.029  -4.979   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.990   1.591   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      13.852   0.919   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.958  -3.022   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.261  -3.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.825   0.556   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.709  -4.618   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.987   1.687   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.923  -3.342   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.978  -4.558   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.966  -0.858   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.442  -3.293   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.990  -2.480   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.473  -2.751   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.926  -3.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.240   0.007   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.011   1.052   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.438  -6.779   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.448  -3.553   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.394  -2.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.965  -1.845   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.495   0.781   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.004  -0.125   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.513  -1.032   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.548  -4.347   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.972  -0.668   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.520   0.146   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.481  -1.574   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.933  -2.387   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.456  -0.939   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.493  -5.563   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -3.964  -6.568   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      15.029  -0.761   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -1.128  -2.921   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.277  -6.508   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       7.503   1.958   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   20                                                            
CONECT    3   28                                                            
CONECT    4   28                                                            
CONECT    5   29                                                            
CONECT    6   30                                                            
CONECT    7   31                                                            
CONECT    8   32                                                            
CONECT    9    1   37                                                       
CONECT   10   11   20                                                       
CONECT   11   10   26                                                       
CONECT   12   17   21                                                       
CONECT   13   16   22                                                       
CONECT   14   15   25                                                       
CONECT   15   14   29                                                       
CONECT   16   13   30                                                       
CONECT   17   12   31                                                       
CONECT   18   23   24                                                       
CONECT   19   32   33                                                       
CONECT   20    2   10   21                                                  
CONECT   21   12   20   30                                                  
CONECT   22   13   27   29                                                  
CONECT   23   18   27   37                                                  
CONECT   24   18   28   29                                                  
CONECT   25   14   28   34                                                  
CONECT   26   11   32   35                                                  
CONECT   27   22   23   31                                                  
CONECT   28    3    4   24   25                                             
CONECT   29    5   15   22   24                                             
CONECT   30    6   16   21   31                                             
CONECT   31    7   17   27   30                                             
CONECT   32    8   19   26   36                                             
CONECT   33   19                                                            
CONECT   34   25                                                            
CONECT   35   26                                                            
CONECT   36   32                                                            
CONECT   37    9   23                                                       
MASTER        0    0    0    0    0    0    0    0   37    0   80    0
END

Download
3D PDB for NP0048897 (Ganoderiol C)
Download
SMILES for NP0048897 (Ganoderiol C)
CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO)C1(C)CC2
Download
INCHI for NP0048897 (Ganoderiol C)
InChI=1S/C32H54O5/c1-9-37-23-18-24-28(3,4)25(34)14-15-29(24,5)22-13-16-30(6)21(12-17-31(30,7)27(22)23)20(2)10-11-26(35)32(8,36)19-33/h20-21,23-24,26,33,35-36H,9-19H2,1-8H3
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View in JSmol
Synonyms
ValueSource
7a-Ethoxy-24,25,26-trihydroxy-8-lanosten-3-oneHMDB
Chemical FormulaC32H54O5
Average Mass518.7682 Da
Monoisotopic Mass518.39712 Da
IUPAC Name9-ethoxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one
Traditional Name9-ethoxy-2,6,6,11,15-pentamethyl-14-(5,6,7-trihydroxy-6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(10)-en-5-one
CAS Registry Number114567-44-1
SMILES
CCOC1CC2C(C)(C)C(=O)CCC2(C)C2=C1C1(C)CCC(C(C)CCC(O)C(C)(O)CO)C1(C)CC2
InChI Identifier
InChI=1S/C32H54O5/c1-9-37-23-18-24-28(3,4)25(34)14-15-29(24,5)22-13-16-30(6)21(12-17-31(30,7)27(22)23)20(2)10-11-26(35)32(8,36)19-33/h20-21,23-24,26,33,35-36H,9-19H2,1-8H3
InChI KeyNBPAZLNDCXUMSM-UHFFFAOYSA-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 ParentsNot Available
SubstituentsNot Available
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
logP5.59ALOGPS
logP4.85ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)13.19ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity148.63 m³·mol⁻¹ChemAxon
Polarizability62.18 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0037781  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB016923  
KNApSAcK IDC00023859  
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15602259  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References