NP-MRD: Showing NP-Card for Ganoderic acid R (NP0335905)

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Record Information

Version

2.0

Created at

2024-09-11 03:47:58 UTC

Updated at

2024-09-11 03:47:58 UTC

NP-MRD ID

NP0335905

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Ganoderic acid R

Description

Ganoderic acid R is also known as ganoderate R. Based on a literature review very few articles have been published on Ganoderic acid R.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262306202D          

 40 43  0  0  0  0            999 V2000
    5.9657    1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421    2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    2.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    3.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    3.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20 10  2  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  1  0  0  0  0
 25 15  2  0  0  0  0
 26 11  2  0  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 28 13  1  0  0  0  0
 29 16  1  0  0  0  0
 30 20  1  0  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32  7  1  0  0  0  0
 32 17  1  0  0  0  0
 32 25  1  0  0  0  0
 32 28  1  0  0  0  0
 33  8  1  0  0  0  0
 33 19  1  0  0  0  0
 33 24  1  0  0  0  0
 34  9  1  0  0  0  0
 34 18  1  0  0  0  0
 34 26  1  0  0  0  0
 34 33  1  0  0  0  0
 35 22  2  0  0  0  0
 36 23  2  0  0  0  0
 37 30  2  0  0  0  0
 38 30  1  0  0  0  0
 39 22  1  0  0  0  0
 39 27  1  0  0  0  0
 40 23  1  0  0  0  0
 40 29  1  0  0  0  0
M  END


  Mrv2104 05262306202D          

 40 43  0  0  0  0            999 V2000
    5.9657    1.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    0.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    0.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4991   -2.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7787   -2.3755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7762   -2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6900    0.0961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1741    0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0119   -1.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6421    2.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9067   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3312    1.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7188   -2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4801   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8779    0.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3142   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -0.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1629   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0658    0.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4593    2.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030    0.3804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6870   -1.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7094   -0.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1582   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6264   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5139    1.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2506   -1.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945   -0.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7702    2.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -1.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8142   -1.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6840    2.3344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1551   -2.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2638    3.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5874    3.0115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076    1.7959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4067   -1.1154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20  1  1  0  0  0  0
 20 10  2  0  0  0  0
 21  2  1  0  0  0  0
 22  3  1  0  0  0  0
 23  4  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  1  0  0  0  0
 25 15  2  0  0  0  0
 26 11  2  0  0  0  0
 26 25  1  0  0  0  0
 27 12  1  0  0  0  0
 27 21  1  0  0  0  0
 28 13  1  0  0  0  0
 29 16  1  0  0  0  0
 30 20  1  0  0  0  0
 31  5  1  0  0  0  0
 31  6  1  0  0  0  0
 31 28  1  0  0  0  0
 31 29  1  0  0  0  0
 32  7  1  0  0  0  0
 32 17  1  0  0  0  0
 32 25  1  0  0  0  0
 32 28  1  0  0  0  0
 33  8  1  0  0  0  0
 33 19  1  0  0  0  0
 33 24  1  0  0  0  0
 34  9  1  0  0  0  0
 34 18  1  0  0  0  0
 34 26  1  0  0  0  0
 34 33  1  0  0  0  0
 35 22  2  0  0  0  0
 36 23  2  0  0  0  0
 37 30  2  0  0  0  0
 38 30  1  0  0  0  0
 39 22  1  0  0  0  0
 39 27  1  0  0  0  0
 40 23  1  0  0  0  0
 40 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335905

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C34H50O6/c1-20(30(37)38)10-12-27(39-22(3)35)21(2)24-14-18-34(9)26-11-13-28-31(5,6)29(40-23(4)36)16-17-32(28,7)25(26)15-19-33(24,34)8/h10-11,15,21,24,27-29H,12-14,16-19H2,1-9H3,(H,37,38)/b20-10+

> <INCHI_KEY>
RXLRLJSRXDHQCH-KEBDBYFINA-N

> <FORMULA>
C34H50O6

> <MOLECULAR_WEIGHT>
554.768

> <EXACT_MASS>
554.36073933

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
64.34809546929777

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-5-(acetyloxy)-6-[7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid

> <JCHEM_LOGP>
6.1099294870000005

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.402688922381535

> <JCHEM_PKA_STRONGEST_BASIC>
-6.702791367921238

> <JCHEM_POLAR_SURFACE_AREA>
89.9

> <JCHEM_REFRACTIVITY>
157.274

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-5-(acetyloxy)-6-[7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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      11.136   2.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.453   0.499   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.508   1.715   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.598  -3.802   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      14.520  -4.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.382  -3.762   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.488   0.179   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.792   0.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.356  -3.399   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.665   3.774   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.026  -3.624   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.085   2.347   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.542  -3.895   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.496  -1.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.972   0.451   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      15.520  -0.363   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.004  -0.092   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.771  -2.849   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.456   0.722   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.191   3.984   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.979   0.710   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.089   3.142   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.082  -3.531   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.924  -0.506   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.495  -0.998   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.503  -2.175   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.559   2.137   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.534  -2.717   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.043  -1.811   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.771   5.411   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.050  -2.988   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      13.011  -1.269   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.463  -0.456   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.987  -1.904   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.143   4.358   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      17.090  -4.708   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       9.826   6.627   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.296   5.621   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.614   3.352   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      17.559  -2.082   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   21                                                            
CONECT    3   22                                                            
CONECT    4   23                                                            
CONECT    5   31                                                            
CONECT    6   31                                                            
CONECT    7   32                                                            
CONECT    8   33                                                            
CONECT    9   34                                                            
CONECT   10   12   20                                                       
CONECT   11   13   26                                                       
CONECT   12   10   27                                                       
CONECT   13   11   28                                                       
CONECT   14   18   24                                                       
CONECT   15   19   25                                                       
CONECT   16   17   29                                                       
CONECT   17   16   32                                                       
CONECT   18   14   34                                                       
CONECT   19   15   33                                                       
CONECT   20    1   10   30                                                  
CONECT   21    2   24   27                                                  
CONECT   22    3   35   39                                                  
CONECT   23    4   36   40                                                  
CONECT   24   14   21   33                                                  
CONECT   25   15   26   32                                                  
CONECT   26   11   25   34                                                  
CONECT   27   12   21   39                                                  
CONECT   28   13   31   32                                                  
CONECT   29   16   31   40                                                  
CONECT   30   20   37   38                                                  
CONECT   31    5    6   28   29                                             
CONECT   32    7   17   25   28                                             
CONECT   33    8   19   24   34                                             
CONECT   34    9   18   26   33                                             
CONECT   35   22                                                            
CONECT   36   23                                                            
CONECT   37   30                                                            
CONECT   38   30                                                            
CONECT   39   22   27                                                       
CONECT   40   23   29                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   86    0
END

View in JSmol

Synonyms

Value	Source
Ganoderate R	Generator

Chemical Formula

C₃₄H₅₀O₆

Average Mass

554.7680 Da

Monoisotopic Mass

554.36074 Da

IUPAC Name

(2E)-5-(acetyloxy)-6-[7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,3aH,5H,5aH,6H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E)-5-(acetyloxy)-6-[7-(acetyloxy)-3a,6,6,9a,11a-pentamethyl-1H,2H,3H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-1-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

CC(C(C\C=C(/C)C(O)=O)OC(C)=O)C1CCC2(C)C3=CCC4C(C)(C)C(CCC4(C)C3=CCC12C)OC(C)=O

InChI Identifier

InChI=1/C34H50O6/c1-20(30(37)38)10-12-27(39-22(3)35)21(2)24-14-18-34(9)26-11-13-28-31(5,6)29(40-23(4)36)16-17-32(28,7)25(26)15-19-33(24,34)8/h10-11,15,21,24,27-29H,12-14,16-19H2,1-9H3,(H,37,38)/b20-10+

InChI Key

RXLRLJSRXDHQCH-KEBDBYFINA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.11	ChemAxon
pKa (Strongest Acidic)	4.4	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	157.27 m³·mol⁻¹	ChemAxon
Polarizability	64.35 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Ganoderic acid R (NP0335905)

MOL for NP0335905 (Ganoderic acid R)

3D MOL for NP0335905 (Ganoderic acid R)

3D SDF for NP0335905 (Ganoderic acid R)

3D-SDF for NP0335905 (Ganoderic acid R)

PDB for NP0335905 (Ganoderic acid R)

3D PDB for NP0335905 (Ganoderic acid R)

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INCHI for NP0335905 (Ganoderic acid R)

Structure for NP0335905 (Ganoderic acid R)

3D Structure for NP0335905 (Ganoderic acid R)