NP-MRD: Showing NP-Card for (22S,24E)-3β,22-7α-methoxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid (NP0015061)

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Record Information

Version

1.0

Created at

2021-01-06 00:11:06 UTC

Updated at

2021-07-15 17:18:55 UTC

NP-MRD ID

NP0015061

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(22S,24E)-3β,22-7α-methoxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid

Provided By

NPAtlas

Description

(22S,24E)-3β,22-7α-methoxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid is found in Ganoderma lucidum and Ganoderma sp. BCC 16642. It was first documented in 2012 (PMID: 34383397). Based on a literature review very few articles have been published on CHEMBL3787499 (PMID: 26716912) (PMID: 34383398) (PMID: 34383396) (PMID: 34384147).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107093D          

102105  0  0  0  0            999 V2000
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   -1.6729   -1.7433   -2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107093D          

102105  0  0  0  0            999 V2000
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  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
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 24 25  1  0  0  0  0
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 28 43  1  0  0  0  0
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 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19  3  1  0  0  0  0
 43 20  1  0  0  0  0
 16  5  1  0  0  0  0
 46 18  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  1 49  1  0  0  0  0
  3 50  1  1  0  0  0
  4 51  1  0  0  0  0
  4 52  1  0  0  0  0
  5 53  1  6  0  0  0
  7 54  1  0  0  0  0
  7 55  1  0  0  0  0
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  8 57  1  0  0  0  0
  8 58  1  0  0  0  0
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  9 60  1  6  0  0  0
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 44 98  1  0  0  0  0
 45 99  1  0  0  0  0
 45100  1  0  0  0  0
 46101  1  0  0  0  0
 46102  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0015061

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(=C(/[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])[C@@]3([H])OC([H])([H])[H])C([H])([H])[H])\C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/b20-12+/t21-,26+,27-,28+,29-,30-,31-,35+,36+,37-/m0/s1

> <INCHI_KEY>
GXKWNYCHKLAQPO-KGGJRMPESA-N

> <FORMULA>
C37H56O9

> <MOLECULAR_WEIGHT>
644.846

> <EXACT_MASS>
644.392433383

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
102

> <JCHEM_AVERAGE_POLARIZABILITY>
73.1754977456531

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.094480923666667

> <ALOGPS_LOGS>
-6.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.41620371210062

> <JCHEM_PKA_STRONGEST_BASIC>
-4.150406642073968

> <JCHEM_POLAR_SURFACE_AREA>
125.43

> <JCHEM_REFRACTIVITY>
173.0911

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
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   -3.6756   -0.1001   -0.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0681    0.3927   -0.0270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4517    0.9043   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  8 57  1  0
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  9 60  1  6
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 30 84  1  0
 31 85  1  1
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 35 91  1  0
 38 92  1  0
 41 93  1  0
 41 94  1  0
 41 95  1  0
 44 96  1  0
 44 97  1  0
 44 98  1  0
 45 99  1  0
 45100  1  0
 46101  1  0
 46102  1  0
M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0      -1.531  -3.089  -2.948  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.673  -1.743  -2.580  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.025  -1.555  -1.279  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.456  -1.049  -1.295  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.676  -0.100  -0.154  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.068   0.393  -0.027  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.452   0.904  -1.431  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.111  -0.628   0.310  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.070   1.579   0.902  0.00  0.00           C+0
HETATM   10  O   UNK     0      -6.292   1.771   1.566  0.00  0.00           O+0
HETATM   11  C   UNK     0      -7.058   2.918   1.410  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.342   3.161   2.085  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.585   3.795   0.622  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.892   1.571   1.857  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.468   0.196   2.249  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.039  -0.659   1.090  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.392  -2.072   1.400  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.551  -0.517   0.803  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.112  -0.725  -0.462  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.157  -0.108  -0.753  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.011   1.403  -0.502  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.779  -0.189  -2.075  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.502   0.931  -2.889  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.058   0.949  -4.164  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.184   2.226  -4.870  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.138  -0.151  -4.713  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.257  -0.360  -1.799  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.436  -0.270  -0.296  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.716  -0.913   0.033  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.929  -2.336  -0.305  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.265  -0.672   1.412  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.532   0.776   1.718  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.496   1.416   0.832  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.632   1.957   1.252  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.979   1.933   2.693  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.539   2.578   0.297  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.300   2.630  -0.930  0.00  0.00           O+0
HETATM   38  O   UNK     0       8.715   3.134   0.770  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.518  -1.351   1.466  0.00  0.00           O+0
HETATM   40  C   UNK     0       5.819  -2.327   2.373  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.125  -3.034   2.425  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.946  -2.660   3.224  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.167  -0.683   0.265  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.964  -2.171   0.423  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.776  -0.073   1.585  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.669  -0.166   1.925  0.00  0.00           C+0
HETATM   47  H   UNK     0      -1.249  -3.202  -3.998  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.547  -3.571  -2.850  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.887  -3.651  -2.240  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.108  -2.604  -0.846  0.00  0.00           H+0
HETATM   51  H   UNK     0      -3.670  -0.457  -2.230  0.00  0.00           H+0
HETATM   52  H   UNK     0      -4.190  -1.880  -1.312  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.080   0.828  -0.426  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.721   0.024  -2.056  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.372   1.528  -1.377  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.640   1.513  -1.859  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.103  -0.256  -0.091  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.925  -1.552  -0.286  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.284  -0.808   1.372  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.898   2.505   0.275  0.00  0.00           H+0
HETATM   61  H   UNK     0      -8.310   2.791   3.126  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.473   4.280   2.163  0.00  0.00           H+0
HETATM   63  H   UNK     0      -9.226   2.795   1.515  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.186   2.132   2.744  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.999   2.084   1.418  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.379  -0.291   2.717  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.762   0.259   3.077  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.479  -2.688   1.579  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.968  -2.137   2.350  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.979  -2.600   0.628  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.361   1.873  -1.468  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.852   1.880  -0.075  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.889   1.588   0.178  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.524  -1.050  -2.724  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.105   2.735  -4.516  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.707   2.901  -4.789  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.320   2.064  -5.968  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.885   0.373  -2.338  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.655  -1.343  -2.126  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.583   0.832  -0.089  0.00  0.00           H+0
HETATM   81  H   UNK     0       4.467  -0.346  -0.623  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.166  -2.855  -0.869  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.890  -2.529  -0.878  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.104  -2.956   0.628  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.663  -1.111   2.223  0.00  0.00           H+0
HETATM   86  H   UNK     0       3.547   1.288   1.725  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.862   0.792   2.800  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.304   1.468  -0.225  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.224   2.438   3.324  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.930   2.483   2.854  0.00  0.00           H+0
HETATM   91  H   UNK     0       7.175   0.887   3.021  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.112   3.995   0.420  0.00  0.00           H+0
HETATM   93  H   UNK     0       7.872  -2.446   1.862  0.00  0.00           H+0
HETATM   94  H   UNK     0       7.447  -3.225   3.470  0.00  0.00           H+0
HETATM   95  H   UNK     0       6.991  -3.985   1.864  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.805  -2.707  -0.506  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.792  -2.542   1.061  0.00  0.00           H+0
HETATM   98  H   UNK     0       0.063  -2.326   1.052  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.190   0.962   1.707  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.312  -0.678   2.374  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.892  -0.930   2.731  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.932   0.807   2.431  0.00  0.00           H+0
CONECT    1    2   47   48   49                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   19   50                                             
CONECT    4    3    5   51   52                                             
CONECT    5    4    6   16   53                                             
CONECT    6    5    7    8    9                                             
CONECT    7    6   54   55   56                                             
CONECT    8    6   57   58   59                                             
CONECT    9    6   10   14   60                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11   61   62   63                                             
CONECT   13   11                                                            
CONECT   14    9   15   64   65                                             
CONECT   15   14   16   66   67                                             
CONECT   16   15   17   18    5                                             
CONECT   17   16   68   69   70                                             
CONECT   18   16   19   46                                                  
CONECT   19   18   20    3                                                  
CONECT   20   19   21   22   43                                             
CONECT   21   20   71   72   73                                             
CONECT   22   20   23   27   74                                             
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   75   76   77                                             
CONECT   26   24                                                            
CONECT   27   22   28   78   79                                             
CONECT   28   27   29   43   80                                             
CONECT   29   28   30   31   81                                             
CONECT   30   29   82   83   84                                             
CONECT   31   29   32   39   85                                             
CONECT   32   31   33   86   87                                             
CONECT   33   32   34   88                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   89   90   91                                             
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   92                                                       
CONECT   39   31   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   93   94   95                                             
CONECT   42   40                                                            
CONECT   43   28   44   45   20                                             
CONECT   44   43   96   97   98                                             
CONECT   45   43   46   99  100                                             
CONECT   46   45   18  101  102                                             
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    1                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    5                                                            
CONECT   54    7                                                            
CONECT   55    7                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   14                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   15                                                            
CONECT   68   17                                                            
CONECT   69   17                                                            
CONECT   70   17                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   25                                                            
CONECT   76   25                                                            
CONECT   77   25                                                            
CONECT   78   27                                                            
CONECT   79   27                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   32                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   35                                                            
CONECT   90   35                                                            
CONECT   91   35                                                            
CONECT   92   38                                                            
CONECT   93   41                                                            
CONECT   94   41                                                            
CONECT   95   41                                                            
CONECT   96   44                                                            
CONECT   97   44                                                            
CONECT   98   44                                                            
CONECT   99   45                                                            
CONECT  100   45                                                            
CONECT  101   46                                                            
CONECT  102   46                                                            
MASTER        0    0    0    0    0    0    0    0  102    0  210    0
END

RDKit          3D

102105  0  0  0  0  0  0  0  0999 V2000
   -1.5314   -3.0890   -2.9476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6729   -1.7433   -2.5801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0253   -1.5551   -1.2789 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4559   -1.0489   -1.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6756   -0.1001   -0.1538 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0681    0.3927   -0.0270 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4517    0.9043   -1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1106   -0.6284    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0701    1.5792    0.9024 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2916    1.7711    1.5660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0581    2.9175    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3422    3.1613    2.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5852    3.7951    0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8915    1.5710    1.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4679    0.1962    2.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0392   -0.6589    1.0897 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3919   -2.0721    1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -0.5173    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1117   -0.7254   -0.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1565   -0.1084   -0.7525 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0112    1.4026   -0.5019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7786   -0.1891   -2.0753 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5021    0.9309   -2.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0576    0.9494   -4.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1836    2.2261   -4.8698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1381   -0.1505   -4.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572   -0.3595   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4363   -0.2704   -0.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7162   -0.9128    0.0330 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9285   -2.3361   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2648   -0.6717    1.4124 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5325    0.7756    1.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    1.4157    0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6315    1.9573    1.2524 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9794    1.9329    2.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5390    2.5783    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    2.6295   -0.9298 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7147    3.1337    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5181   -1.3511    1.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -2.3269    2.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1253   -3.0335    2.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459   -2.6595    3.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1671   -0.6827    0.2645 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9642   -2.1705    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7760   -0.0734    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -0.1658    1.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -3.2022   -3.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471   -3.5715   -2.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -3.6506   -2.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1078   -2.6040   -0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -0.4574   -2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904   -1.8800   -1.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0799    0.8276   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7210    0.0238   -2.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3723    1.5280   -1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401    1.5126   -1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1029   -0.2555   -0.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9250   -1.5520   -0.2863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839   -0.8075    1.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8983    2.5049    0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4470   -3.2247    3.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9910   -3.9846    1.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8047   -2.7072   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0625   -2.3259    1.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    0.9620    1.7069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -0.6778    2.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8916   -0.9302    2.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317    0.8066    2.4308 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2E,5S,6S)-5-(Acetyloxy)-6-[(2S,5S,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoate	Generator

Chemical Formula

C₃₇H₅₆O₉

Average Mass

644.8460 Da

Monoisotopic Mass

644.39243 Da

IUPAC Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

Traditional Name

(2E,5S,6S)-5-(acetyloxy)-6-[(2S,5S,7R,9R,11R,12S,14R,15R)-5,12-bis(acetyloxy)-9-methoxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-2-methylhept-2-enoic acid

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H]2C(C)(C)[C@H](CC[C@]2(C)C2=C1[C@]1(C)[C@H](C[C@H]([C@H](C)[C@H](C\C=C(/C)C(O)=O)OC(C)=O)[C@@]1(C)CC2)OC(C)=O)OC(C)=O

InChI Identifier

InChI=1S/C37H56O9/c1-20(33(41)42)12-13-27(44-22(3)38)21(2)26-18-31(46-24(5)40)37(10)32-25(14-17-36(26,37)9)35(8)16-15-30(45-23(4)39)34(6,7)29(35)19-28(32)43-11/h12,21,26-31H,13-19H2,1-11H3,(H,41,42)/b20-12+/t21-,26+,27-,28+,29-,30-,31-,35+,36+,37-/m0/s1

InChI Key

GXKWNYCHKLAQPO-KGGJRMPESA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Ganoderma lucidum	Fungi	KNApSAcK
Ganoderma sp. BCC 16642	NPAtlas	26716912

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	6.06	ALOGPS
logP	5.09	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.42	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	125.43 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	173.09 m³·mol⁻¹	ChemAxon
Polarizability	73.18 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

NPAtlas ID

NPA021824

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58914576

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

127032138

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Isaka M, Chinthanom P, Sappan M, Danwisetkanjana K, Boonpratuang T, Choeyklin R: Antitubercular Lanostane Triterpenes from Cultures of the Basidiomycete Ganoderma sp. BCC 16642. J Nat Prod. 2016 Jan 22;79(1):161-9. doi: 10.1021/acs.jnatprod.5b00826. Epub 2015 Dec 30. [PubMed:26716912 ]
Mitchell PM: The cost-effectiveness of what in health and care?. 2021 Feb. [PubMed:34383398 ]
Authors unspecified: Ozanimod. 2012. [PubMed:34383397 ]
Authors unspecified: Ponesimod. 2012. [PubMed:34383396 ]
Lee J, Cho Y, Choi KH, Hwang I, Oh YL: Metastatic leiomyosarcoma of the thyroid gland: cytologic findings and differential diagnosis. J Pathol Transl Med. 2021 Aug 13. pii: jptm.2021.06.23. doi: 10.4132/jptm.2021.06.23. [PubMed:34384147 ]

Showing NP-Card for (22S,24E)-3β,22-7α-methoxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid (NP0015061)

MOL for NP0015061 ((22S,24E)-3β,22-7α-methoxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

3D MOL for NP0015061 ((22S,24E)-3β,22-7α-methoxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

3D SDF for NP0015061 ((22S,24E)-3β,22-7α-methoxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

3D-SDF for NP0015061 ((22S,24E)-3β,22-7α-methoxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

PDB for NP0015061 ((22S,24E)-3β,22-7α-methoxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

3D PDB for NP0015061 ((22S,24E)-3β,22-7α-methoxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

SMILES for NP0015061 ((22S,24E)-3β,22-7α-methoxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

INCHI for NP0015061 ((22S,24E)-3β,22-7α-methoxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

Structure for NP0015061 ((22S,24E)-3β,22-7α-methoxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)

3D Structure for NP0015061 ((22S,24E)-3β,22-7α-methoxy-3β,15α,22-triacetoxylanosta-8,24-dien-26-oic acid)