Np mrd loader

Showing NP-Card for Ganoderic acid theta (NP0337151)

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Record Information
Version2.0
Created at2024-09-11 09:32:07 UTC
Updated at2024-09-11 09:32:08 UTC
NP-MRD IDNP0337151
Secondary Accession NumbersNone
Natural Product Identification
Common NameGanoderic acid theta
DescriptionGanoderic acid theta is also known as ganoderate theta. Ganoderic acid theta was first documented in 2000 (PMID: 10923835). Based on a literature review very few articles have been published on Ganoderic acid theta.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0337151 (Ganoderic acid theta)


  Mrv2104 05262312042D          

 38 41  0  0  0  0            999 V2000
   -3.9622   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778   -2.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -2.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    0.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    1.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    2.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    1.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 15 37  2  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END
Download

3D MOL for NP0337151 (Ganoderic acid theta)

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3D SDF for NP0337151 (Ganoderic acid theta)

  Mrv2104 05262312042D          

 38 41  0  0  0  0            999 V2000
   -3.9622   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9622   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2480   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -2.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -1.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -0.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207    0.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839   -0.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6778   -2.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6608   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351   -2.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -2.0362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962   -1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3962    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3839    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3316    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0996    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5309    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    1.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8152    0.6874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2466    0.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6778    1.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    2.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6399   -1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    1.6714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 22  2  0  0  0  0
 15 16  1  0  0  0  0
 15 37  2  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0337151

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(O)\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O

> <INCHI_IDENTIFIER>
InChI=1/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h11,14,16-17,19-20,25,31,33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+

> <INCHI_KEY>
FKJPUWHTFMQAOG-RVDMUPIBNA-N

> <FORMULA>
C30H42O8

> <MOLECULAR_WEIGHT>
530.658

> <EXACT_MASS>
530.287968312

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
57.34743250116336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-6-{7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,4,10-trioxo-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-4-hydroxy-2-methylhept-2-enoic acid

> <JCHEM_LOGP>
2.950545508333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.894939610575527

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.138702494733579

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7785809169558161

> <JCHEM_POLAR_SURFACE_AREA>
149.2

> <JCHEM_REFRACTIVITY>
141.19520000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-{7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,4,10-trioxo-1H,2H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-1-yl}-4-hydroxy-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0337151 (Ganoderic acid theta)
Download
PDB for NP0337151 (Ganoderic acid theta)
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      -7.396  -1.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.396  -3.030   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.063  -3.801   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.732  -3.030   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.732  -1.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.063  -0.721   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.399  -3.801   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.068  -3.030   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.068  -1.489   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.399  -0.721   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.740  -0.721   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.740   0.813   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.068   1.579   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.399   0.813   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.717  -1.193   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.613   0.047   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.717   1.283   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -8.732  -3.801   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -6.833  -5.137   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.292  -5.137   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.732   0.047   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.732   1.579   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.740  -3.801   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.740  -2.262   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.740   2.354   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.717   2.825   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.619   3.595   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.053   3.595   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.388   2.825   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.724   3.595   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.060   2.825   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.396   3.595   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.388   1.283   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.060   1.283   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.732   2.825   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       7.396   5.137   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       1.194  -2.658   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -2.068   3.120   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   19   20                                             
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10   21                                             
CONECT    6    1    5                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   23                                                  
CONECT    9    8   10   11                                                  
CONECT   10    5    9   14                                                  
CONECT   11    9   12   15   24                                             
CONECT   12   11   13   17   25                                             
CONECT   13   12   14   38                                                  
CONECT   14   10   13   22                                                  
CONECT   15   11   16   37                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16   26                                                  
CONECT   18    2                                                            
CONECT   19    3                                                            
CONECT   20    3                                                            
CONECT   21    5                                                            
CONECT   22   14                                                            
CONECT   23    8                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   17   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   35   36                                                  
CONECT   33   29                                                            
CONECT   34   31                                                            
CONECT   35   32                                                            
CONECT   36   32                                                            
CONECT   37   15                                                            
CONECT   38   13                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   82    0
END

Download
3D PDB for NP0337151 (Ganoderic acid theta)
Download
SMILES for NP0337151 (Ganoderic acid theta)
CC(CC(O)\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O
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INCHI for NP0337151 (Ganoderic acid theta)
InChI=1/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h11,14,16-17,19-20,25,31,33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+
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Synonyms
ValueSource
Ganoderate thetaGenerator
Chemical FormulaC30H42O8
Average Mass530.6580 Da
Monoisotopic Mass530.28797 Da
IUPAC Name(2E)-6-{7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,4,10-trioxo-1H,2H,3H,3aH,4H,5H,5aH,6H,7H,8H,9H,9aH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl}-4-hydroxy-2-methylhept-2-enoic acid
Traditional Name(2E)-6-{7,11-dihydroxy-3a,6,6,9a,11a-pentamethyl-3,4,10-trioxo-1H,2H,5H,5aH,7H,8H,9H,11H-cyclopenta[a]phenanthren-1-yl}-4-hydroxy-2-methylhept-2-enoic acid
CAS Registry NumberNot Available
SMILES
CC(CC(O)\C=C(/C)C(O)=O)C1CC(=O)C2(C)C3=C(C(=O)C(O)C12C)C1(C)CCC(O)C(C)(C)C1CC3=O
InChI Identifier
InChI=1/C30H42O8/c1-14(10-16(31)11-15(2)26(37)38)17-12-21(34)30(7)22-18(32)13-19-27(3,4)20(33)8-9-28(19,5)23(22)24(35)25(36)29(17,30)6/h11,14,16-17,19-20,25,31,33,36H,8-10,12-13H2,1-7H3,(H,37,38)/b15-11+
InChI KeyFKJPUWHTFMQAOG-RVDMUPIBNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP2.95ChemAxon
pKa (Strongest Acidic)4.14ChemAxon
pKa (Strongest Basic)-0.78ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area149.2 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity141.2 m³·mol⁻¹ChemAxon
Polarizability57.35 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
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 References
  1. Min BS, Gao JJ, Nakamura N, Hattori M: Triterpenes from the spores of Ganoderma lucidum and their cytotoxicity against meth-A and LLC tumor cells. Chem Pharm Bull (Tokyo). 2000 Jul;48(7):1026-33. doi: 10.1248/cpb.48.1026. [PubMed:10923835  ]