NP-MRD: Showing NP-Card for Silenoside A (NP0337032)

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Record Information

Version

2.0

Created at

2024-09-11 08:58:29 UTC

Updated at

2024-09-11 08:58:29 UTC

NP-MRD ID

NP0337032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Silenoside A

Description

Silenoside A belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton. Based on a literature review very few articles have been published on Silenoside A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262311302D          

 95105  0  0  0  0            999 V2000
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M  END


  Mrv2104 05262311302D          

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    1.0097    0.7215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3819   -1.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5846    2.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7267    2.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    0.3091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5846    4.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8495   -2.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -3.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    1.9590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -0.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    5.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1557    5.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -2.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109    4.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2977    5.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    2.3715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7062    2.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4412    3.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5833    3.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965    0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    2.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4206   -1.3409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5627   -0.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688    4.4341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7267    4.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2772    0.7215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109    2.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -1.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5820    1.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0337032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C64H100O31/c1-24-34(69)38(73)49(93-54-44(79)41(76)46(25(2)87-54)90-53-45(80)47(29(68)22-85-53)91-52-42(77)35(70)28(67)21-84-52)56(86-24)95-58(83)64-17-15-59(3,4)19-27(64)26-9-10-32-60(5)13-12-33(61(6,23-66)31(60)11-14-63(32,8)62(26,7)16-18-64)89-57-50(40(75)39(74)48(92-57)51(81)82)94-55-43(78)37(72)36(71)30(20-65)88-55/h9,23-25,27-50,52-57,65,67-80H,10-22H2,1-8H3,(H,81,82)

> <INCHI_KEY>
WTPMILJLGNKZSN-UHFFFAOYNA-N

> <FORMULA>
C64H100O31

> <MOLECULAR_WEIGHT>
1365.473

> <EXACT_MASS>
1364.62485644

> <JCHEM_ACCEPTOR_COUNT>
30

> <JCHEM_ATOM_COUNT>
195

> <JCHEM_AVERAGE_POLARIZABILITY>
139.62709573941464

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-{[(3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-1.819572186333335

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.725542354567256

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3099360728140224

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6933901050933353

> <JCHEM_POLAR_SURFACE_AREA>
485.65000000000026

> <JCHEM_REFRACTIVITY>
313.7689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-{[(3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic 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      11.220  -0.963   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.555   5.197   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.896   7.917   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875   7.917   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.783   2.887   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.127  -2.143   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.218   0.577   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.511  -0.060   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.885   4.427   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.551   3.657   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.551  -0.963   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.450   1.347   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.116   2.117   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.885  -0.193   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.219   5.967   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.552   1.347   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.219   4.427   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.886   2.117   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.552   5.967   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.786  -2.503   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.557   5.197   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.223   5.197   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.106  -2.143   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.221   0.577   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.221   5.967   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.218   3.657   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.552   4.427   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.891   5.967   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      20.556   5.967   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -11.452  -3.273   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.783  -0.193   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.551   2.117   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.450  -0.193   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.554   1.347   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.891   7.507   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.452  -4.813   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -10.118  -5.583   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      12.554   2.887   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.785   1.347   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.785  -0.193   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.888   8.277   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      24.557   8.277   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.785  -4.813   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.554   7.507   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.223   8.277   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.221   7.507   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.556   7.507   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.451   2.117   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      11.220   3.657   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.451  -0.963   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -7.451   3.657   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      23.224   7.507   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.889   7.507   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.554   5.967   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.785  -3.273   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       9.887   2.887   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.117  -0.193   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.219   2.887   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       5.886   6.737   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -0.783   1.347   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.116  -0.963   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.218   2.117   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.885   1.347   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.886   3.657   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -14.119  -3.273   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -2.580  -3.590   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      27.225   5.197   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      21.890   5.197   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      13.888   0.577   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      27.225   8.277   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0     -12.786  -5.583   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0     -10.118  -7.123   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      13.888   3.657   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0     -10.118   2.117   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0     -10.118  -0.963   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.888   9.817   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      24.557   9.817   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -7.451  -5.583   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      11.220   8.277   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      19.222   9.817   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -6.117   4.427   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -8.785   4.427   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       7.219   1.347   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      23.224   5.967   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      17.889   5.967   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       9.887   1.347   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      13.888   5.197   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0     -10.118  -2.503   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -4.784  -0.963   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      16.555   8.277   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      21.890   8.277   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      -6.117   1.347   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      11.220   5.197   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -7.451  -2.503   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0       8.553   3.657   0.000  0.00  0.00           O+0
CONECT    1   24                                                            
CONECT    2   25                                                            
CONECT    3   59                                                            
CONECT    4   59                                                            
CONECT    5   60                                                            
CONECT    6   61                                                            
CONECT    7   62                                                            
CONECT    8   63                                                            
CONECT    9   10   26                                                       
CONECT   10    9   32                                                       
CONECT   11   14   31                                                       
CONECT   12   13   33                                                       
CONECT   13   12   60                                                       
CONECT   14   11   63                                                       
CONECT   15   17   59                                                       
CONECT   16   18   62                                                       
CONECT   17   15   64                                                       
CONECT   18   16   64                                                       
CONECT   19   27   59                                                       
CONECT   20   30   65                                                       
CONECT   21   28   84                                                       
CONECT   22   29   85                                                       
CONECT   23   61   66                                                       
CONECT   24    1   34   86                                                  
CONECT   25    2   46   87                                                  
CONECT   26    9   27   62                                                  
CONECT   27   19   26   64                                                  
CONECT   28   21   35   67                                                  
CONECT   29   22   47   68                                                  
CONECT   30   20   36   88                                                  
CONECT   31   11   60   61                                                  
CONECT   32   10   60   63                                                  
CONECT   33   12   61   89                                                  
CONECT   34   24   38   69                                                  
CONECT   35   28   42   70                                                  
CONECT   36   30   37   71                                                  
CONECT   37   36   43   72                                                  
CONECT   38   34   49   73                                                  
CONECT   39   40   48   74                                                  
CONECT   40   39   50   75                                                  
CONECT   41   44   46   76                                                  
CONECT   42   35   52   77                                                  
CONECT   43   37   55   78                                                  
CONECT   44   41   54   79                                                  
CONECT   45   47   53   80                                                  
CONECT   46   25   41   90                                                  
CONECT   47   29   45   91                                                  
CONECT   48   39   51   92                                                  
CONECT   49   38   56   93                                                  
CONECT   50   40   57   94                                                  
CONECT   51   48   81   82                                                  
CONECT   52   42   84   91                                                  
CONECT   53   45   85   90                                                  
CONECT   54   44   87   93                                                  
CONECT   55   43   88   94                                                  
CONECT   56   49   86   95                                                  
CONECT   57   50   89   92                                                  
CONECT   58   64   83   95                                                  
CONECT   59    3    4   15   19                                             
CONECT   60    5   13   31   32                                             
CONECT   61    6   23   31   33                                             
CONECT   62    7   16   26   63                                             
CONECT   63    8   14   32   62                                             
CONECT   64   17   18   27   58                                             
CONECT   65   20                                                            
CONECT   66   23                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   34                                                            
CONECT   70   35                                                            
CONECT   71   36                                                            
CONECT   72   37                                                            
CONECT   73   38                                                            
CONECT   74   39                                                            
CONECT   75   40                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
CONECT   78   43                                                            
CONECT   79   44                                                            
CONECT   80   45                                                            
CONECT   81   51                                                            
CONECT   82   51                                                            
CONECT   83   58                                                            
CONECT   84   21   52                                                       
CONECT   85   22   53                                                       
CONECT   86   24   56                                                       
CONECT   87   25   54                                                       
CONECT   88   30   55                                                       
CONECT   89   33   57                                                       
CONECT   90   46   53                                                       
CONECT   91   47   52                                                       
CONECT   92   48   57                                                       
CONECT   93   49   54                                                       
CONECT   94   50   55                                                       
CONECT   95   56   58                                                       
MASTER        0    0    0    0    0    0    0    0   95    0  210    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₄H₁₀₀O₃₁

Average Mass

1365.4730 Da

Monoisotopic Mass

1364.62486 Da

IUPAC Name

6-[(8a-{[(3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

6-[(8a-{[(3-{[5-({3,5-dihydroxy-4-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-4,5-dihydroxy-6-methyloxan-2-yl)oxy]carbonyl}-4-formyl-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl)oxy]-3,4-dihydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC(=O)C23CCC(C)(C)CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(C=O)C5CCC4(C)C2(C)CC3)C(OC2OC(C)C(OC3OCC(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1/C64H100O31/c1-24-34(69)38(73)49(93-54-44(79)41(76)46(25(2)87-54)90-53-45(80)47(29(68)22-85-53)91-52-42(77)35(70)28(67)21-84-52)56(86-24)95-58(83)64-17-15-59(3,4)19-27(64)26-9-10-32-60(5)13-12-33(61(6,23-66)31(60)11-14-63(32,8)62(26,7)16-18-64)89-57-50(40(75)39(74)48(92-57)51(81)82)94-55-43(78)37(72)36(71)30(20-65)88-55/h9,23-25,27-50,52-57,65,67-80H,10-22H2,1-8H3,(H,81,82)

InChI Key

WTPMILJLGNKZSN-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Steroid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Pyran
Oxane
Fatty acyl
Hydroxy acid
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Oxacycle
Carboxylic acid derivative
Acetal
Carboxylic acid
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Alcohol
Aldehyde
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-1.8	ChemAxon
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	30	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	485.65 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	313.77 m³·mol⁻¹	ChemAxon
Polarizability	139.63 Å³	ChemAxon
Number of Rings	11	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 Silenoside A (NP0337032)

MOL for NP0337032 (Silenoside A)

3D MOL for NP0337032 (Silenoside A)

3D SDF for NP0337032 (Silenoside A)

3D-SDF for NP0337032 (Silenoside A)

PDB for NP0337032 (Silenoside A)

3D PDB for NP0337032 (Silenoside A)

SMILES for NP0337032 (Silenoside A)

INCHI for NP0337032 (Silenoside A)

Structure for NP0337032 (Silenoside A)

3D Structure for NP0337032 (Silenoside A)