NP-MRD: Showing NP-Card for (+)-Ganosinensin A (NP0081600)

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Record Information

Version

2.0

Created at

2022-04-29 02:36:13 UTC

Updated at

2022-04-29 02:36:13 UTC

NP-MRD ID

NP0081600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Ganosinensin A

Description

(2R,3S,6R)-2,3-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl]heptyl (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. (+)-Ganosinensin A is found in Ganoderma sinense. Based on a literature review very few articles have been published on (2R,3S,6R)-2,3-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadeca-1(17),9-dien-14-yl]heptyl (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292204362D          

 60 64  0  0  1  0            999 V2000
   -0.3323   -0.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -1.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5838   -2.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035   -3.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404   -2.5662    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7601   -1.7902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2920   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1041   -1.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -2.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -2.2259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8526   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7358   -3.5281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643   -3.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4798   -1.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959   -2.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6762   -1.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1444   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5008   -1.3814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7301   -2.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473   -2.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071   -0.7301    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6962    0.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8244   -0.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3307   -0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1480   -0.3044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6543    0.3469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.1607    0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9779    0.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.3015    1.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1734    2.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6798    2.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8206    3.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3270    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0161    4.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1988    4.9062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6925    4.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8752    4.3677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1442    3.9163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3562    2.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0453    3.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5516    3.8293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2407    4.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7471    5.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4362    6.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9425    6.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6317    7.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1380    8.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8271    8.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8144    7.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4235    4.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0030    0.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3057   -0.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4589   -1.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0361   -0.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1983   -2.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 15  1  6  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  1 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  6  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 51 54  1  0  0  0  0
 47 55  1  0  0  0  0
 27 56  1  6  0  0  0
 27 57  1  6  0  0  0
 26 58  1  6  0  0  0
 17 59  1  6  0  0  0
 16 60  1  1  0  0  0
M  END

     RDKit          3D

132136  0  0  0  0  0  0  0  0999 V2000
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    9.4650    1.8984    1.9135 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292204362D          

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M  END
> <DATABASE_ID>
NP0081600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@H](O)[C@](C)(O)COC(=O)C(\CC\C=C(/C)CC\C=C(/C)CO)=C/C(=O)C1=CC(O)=CC=C1O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C51H72O9/c1-32(12-10-14-33(2)30-52)13-11-15-35(28-42(55)37-29-36(53)17-19-41(37)54)46(58)60-31-51(9,59)45(57)21-16-34(3)38-22-26-50(8)40-18-20-43-47(4,5)44(56)24-25-48(43,6)39(40)23-27-49(38,50)7/h13-14,17-19,23,28-29,34,38,43,45,52-54,57,59H,10-12,15-16,20-22,24-27,30-31H2,1-9H3/b32-13+,33-14+,35-28-/t34-,38-,43+,45+,48-,49-,50+,51-/m1/s1

> <INCHI_KEY>
VAEJXEVKHVVLMH-ODHMFEJESA-N

> <FORMULA>
C51H72O9

> <MOLECULAR_WEIGHT>
829.128

> <EXACT_MASS>
828.517633898

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
132

> <JCHEM_AVERAGE_POLARIZABILITY>
97.56990149065103

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,6R)-2,3-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]heptyl (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate

> <ALOGPS_LOGP>
7.66

> <JCHEM_LOGP>
9.809136207666667

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.645055555585314

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.630373093419948

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0797068162575387

> <JCHEM_POLAR_SURFACE_AREA>
161.59

> <JCHEM_REFRACTIVITY>
241.36100000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.11e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,6R)-2,3-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]heptyl (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -0.620  -1.622   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.097  -3.071   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.090  -4.248   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.567  -5.696   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.949  -5.967   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.942  -4.790   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.419  -3.342   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.412  -2.164   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.928  -2.436   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.451  -3.884   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.967  -4.155   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.458  -5.061   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.240  -6.586   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.600  -6.094   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.896  -1.893   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.606  -3.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.129  -2.529   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.136  -1.351   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.668  -2.579   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.096  -4.058   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.822  -4.922   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.613  -1.363   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.033   0.064   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.139  -1.573   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.084  -0.358   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.610  -0.568   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -10.555   0.648   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.500   1.863   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -13.025   1.653   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -13.971   2.869   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -15.496   2.658   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -13.390   4.295   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -14.336   5.511   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -15.861   5.300   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0     -16.441   3.874   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0     -16.806   6.516   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -18.332   6.305   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -19.277   7.521   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -18.697   8.948   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -17.171   9.158   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -16.226   7.942   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -14.700   8.153   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -20.803   7.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -11.865   4.506   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.284   5.932   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -12.230   7.148   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -11.649   8.574   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -12.595   9.790   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.014  11.217   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.959  12.433   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -12.379  13.859   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.324  15.075   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -12.744  16.501   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -10.854  14.070   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -10.124   8.785   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -9.339   1.593   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -11.771  -0.298   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -10.190  -1.995   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -3.801  -1.143   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.237  -5.472   0.000  0.00  0.00           C+0
CONECT    1    2   18                                                       
CONECT    2    1    3    7                                                  
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   12                                                  
CONECT    7    6    2    8   15                                             
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13   14                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    7                                                            
CONECT   16    3   17   21   60                                             
CONECT   17   16   18   19   59                                             
CONECT   18   17    1                                                       
CONECT   19   17   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   58                                                  
CONECT   27   26   28   56   57                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   44                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41                                                            
CONECT   43   38                                                            
CONECT   44   32   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   54                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   51                                                            
CONECT   55   47                                                            
CONECT   56   27                                                            
CONECT   57   27                                                            
CONECT   58   26                                                            
CONECT   59   17                                                            
CONECT   60   16                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  128    0
END

View in JSmol

Synonyms

Value	Source
(2R,3S,6R)-2,3-Dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0,.0,]heptadeca-1(17),9-dien-14-yl]heptyl (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoic acid	Generator

Chemical Formula

C₅₁H₇₂O₉

Average Mass

829.1280 Da

Monoisotopic Mass

828.51763 Da

IUPAC Name

(2R,3S,6R)-2,3-dihydroxy-2-methyl-6-[(2S,7R,11R,14R,15R)-2,6,6,11,15-pentamethyl-5-oxotetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-14-yl]heptyl (2Z,5E,9E)-2-[2-(2,5-dihydroxyphenyl)-2-oxoethylidene]-11-hydroxy-6,10-dimethylundeca-5,9-dienoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@H](O)[C@](C)(O)COC(=O)C(\CC\C=C(/C)CC\C=C(/C)CO)=C/C(=O)C1=CC(O)=CC=C1O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C

InChI Identifier

InChI=1S/C51H72O9/c1-32(12-10-14-33(2)30-52)13-11-15-35(28-42(55)37-29-36(53)17-19-41(37)54)46(58)60-31-51(9,59)45(57)21-16-34(3)38-22-26-50(8)40-18-20-43-47(4,5)44(56)24-25-48(43,6)39(40)23-27-49(38,50)7/h13-14,17-19,23,28-29,34,38,43,45,52-54,57,59H,10-12,15-16,20-22,24-27,30-31H2,1-9H3/b32-13+,33-14+,35-28-/t34-,38-,43+,45+,48-,49-,50+,51-/m1/s1

InChI Key

VAEJXEVKHVVLMH-ODHMFEJESA-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 sinense	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
25-hydroxysteroid
24-hydroxysteroid
Dihydroxy bile acid, alcohol, or derivatives
Cholane-skeleton
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
Steroid ester
14-alpha-methylsteroid
3-oxo-5-alpha-steroid
Oxosteroid
3-oxosteroid
3-oxo-delta-7-steroid
Steroid
Delta-7-steroid
Prenylbenzoquinol
Long chain fatty alcohol
Fatty alcohol
Aryl ketone
Hydroquinone
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Alpha,beta-unsaturated ketone
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Enone
Acryloyl-group
Cyclic ketone
Secondary alcohol
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

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	7.66	ALOGPS
logP	9.81	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	7.63	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	161.59 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	241.36 m³·mol⁻¹	ChemAxon
Polarizability	97.57 Å³	ChemAxon
Number of Rings	5	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

162910218

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Ganosinensin A (NP0081600)

MOL for NP0081600 ((+)-Ganosinensin A)

3D MOL for NP0081600 ((+)-Ganosinensin A)

3D SDF for NP0081600 ((+)-Ganosinensin A)

3D-SDF for NP0081600 ((+)-Ganosinensin A)

PDB for NP0081600 ((+)-Ganosinensin A)

3D PDB for NP0081600 ((+)-Ganosinensin A)

SMILES for NP0081600 ((+)-Ganosinensin A)

INCHI for NP0081600 ((+)-Ganosinensin A)

Structure for NP0081600 ((+)-Ganosinensin A)

3D Structure for NP0081600 ((+)-Ganosinensin A)