NP-MRD: Showing NP-Card for Saponin S13 (NP0335352)

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Record Information

Version

2.0

Created at

2024-09-11 01:12:27 UTC

Updated at

2024-09-11 01:12:27 UTC

NP-MRD ID

NP0335352

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saponin S13

Description

Based on a literature review very few articles have been published on Saponin S13.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262303442D          

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    6.8342    3.3137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0811    0.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9776    4.5512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7394    0.0137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0335352

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1C(C)OC(OC(=O)C23CCC(C)(CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(COC(C)=O)C5CCC4(C)C2(C)CC3)C(=O)OC)C(OC2OC(C)C(O)C(OC(=O)C(C)CC)C2OC(C)=O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C75H116O34/c1-15-31(3)61(91)103-53-34(6)98-67(59(57(53)107-64-52(88)48(84)46(82)40(29-77)101-64)108-66-58(99-36(8)79)54(44(80)33(5)97-66)104-62(92)32(4)16-2)109-69(94)75-25-23-70(9,68(93)95-14)27-38(75)37-17-18-42-71(10)21-20-43(72(11,30-96-35(7)78)41(71)19-22-74(42,13)73(37,12)24-26-75)102-65-56(50(86)49(85)55(105-65)60(89)90)106-63-51(87)47(83)45(81)39(28-76)100-63/h17,31-34,38-59,63-67,76-77,80-88H,15-16,18-30H2,1-14H3,(H,89,90)

> <INCHI_KEY>
CRFMJTZRXVWVJF-UHFFFAOYNA-N

> <FORMULA>
C75H116O34

> <MOLECULAR_WEIGHT>
1561.719

> <EXACT_MASS>
1560.734800815

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
225

> <JCHEM_AVERAGE_POLARIZABILITY>
161.86413913650048

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(8a-{[(3-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4-[(acetyloxy)methyl]-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-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>
2.8550159489999984

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911210066127689

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3374975146527306

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786216379974603

> <JCHEM_POLAR_SURFACE_AREA>
500.7000000000002

> <JCHEM_REFRACTIVITY>
364.9606999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-[(8a-{[(3-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4-[(acetyloxy)methyl]-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-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      24.760   5.416   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.756  -3.824   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      22.998   4.170   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.756  -0.744   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      16.051   0.159   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.426   8.496   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.391   0.336   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.756   3.876   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.434  12.755   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.755   7.726   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.431   2.696   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.756   5.416   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.456   7.675   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.876  15.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.427   6.186   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.090  -3.054   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.422   9.266   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.089   8.496   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.089   3.876   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.088   6.186   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.421   6.956   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.422   4.646   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.757  10.806   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.090   6.186   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      12.757   9.266   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.423   6.956   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.090  10.806   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.581  -2.284   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      22.093   3.875   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.411   2.696   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      22.093   5.416   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      10.090  -1.514   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      15.425   1.566   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      18.092   7.726   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.874   0.069   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.090   3.106   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.756   8.496   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.090   9.266   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.581  -0.744   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      20.759   3.105   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.755   4.646   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.089   6.956   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.088   4.646   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.091   0.796   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.914   0.026   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.759   1.565   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.914   1.566   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.425   0.796   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.247   6.186   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.247   4.646   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.581   2.336   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      18.092   1.566   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.092   6.186   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.757   1.566   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.913   6.956   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.913   3.876   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      16.758   5.416   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.757   3.106   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.425   6.186   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.913   8.496   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      20.759   6.186   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.423  -0.744   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -3.247   1.566   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      18.092   3.106   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -0.580   4.646   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      14.091   3.876   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.424   7.726   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      12.413  12.755   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      12.757   7.726   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      11.423  11.576   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.755   6.186   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       3.421   3.876   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       8.756   6.956   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       7.422   6.186   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      11.424   8.496   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -5.914  -3.054   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      23.426   3.105   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       4.348  -1.378   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      10.090   1.566   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      14.091  -0.744   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -7.248  -0.744   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      22.093   0.795   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -7.248   2.336   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      19.425  -0.744   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -4.581   6.956   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -4.750   4.782   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      -4.581   3.876   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      16.758   1.180   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -3.247   9.266   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      -0.580   9.266   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      20.759   7.726   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      12.757  -1.514   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      13.930  12.488   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      12.757   6.186   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      11.887  14.202   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0       3.885   1.249   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      15.424   3.106   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      16.758   8.496   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      11.423   3.876   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      -3.247   0.026   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      19.425   3.876   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0       0.754   3.876   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      19.426   5.416   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      11.423   0.796   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -0.580   6.186   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -1.913   2.336   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      16.758   3.876   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      14.091   5.416   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      14.091   8.496   0.000  0.00  0.00           O+0
CONECT    1   15                                                            
CONECT    2   16                                                            
CONECT    3   31                                                            
CONECT    4   32                                                            
CONECT    5   33                                                            
CONECT    6   34                                                            
CONECT    7   35                                                            
CONECT    8   36                                                            
CONECT    9   70                                                            
CONECT   10   71                                                            
CONECT   11   72                                                            
CONECT   12   73                                                            
CONECT   13   74                                                            
CONECT   14   95                                                            
CONECT   15    1   31                                                       
CONECT   16    2   32                                                       
CONECT   17   18   37                                                       
CONECT   18   17   42                                                       
CONECT   19   22   41                                                       
CONECT   20   21   43                                                       
CONECT   21   20   71                                                       
CONECT   22   19   74                                                       
CONECT   23   25   70                                                       
CONECT   24   26   73                                                       
CONECT   25   23   75                                                       
CONECT   26   24   75                                                       
CONECT   27   38   70                                                       
CONECT   28   39   76                                                       
CONECT   29   40   77                                                       
CONECT   30   72   96                                                       
CONECT   31    3   15   61                                                  
CONECT   32    4   16   62                                                  
CONECT   33    5   44   97                                                  
CONECT   34    6   53   98                                                  
CONECT   35    7   78   96                                                  
CONECT   36    8   79   99                                                  
CONECT   37   17   38   73                                                  
CONECT   38   27   37   75                                                  
CONECT   39   28   45  100                                                  
CONECT   40   29   46  101                                                  
CONECT   41   19   71   72                                                  
CONECT   42   18   71   74                                                  
CONECT   43   20   72  102                                                  
CONECT   44   33   54   80                                                  
CONECT   45   39   47   81                                                  
CONECT   46   40   48   82                                                  
CONECT   47   45   51   83                                                  
CONECT   48   46   52   84                                                  
CONECT   49   50   55   85                                                  
CONECT   50   49   56   86                                                  
CONECT   51   47   63   87                                                  
CONECT   52   48   64   88                                                  
CONECT   53   34   57  103                                                  
CONECT   54   44   58  104                                                  
CONECT   55   49   60  105                                                  
CONECT   56   50   65  106                                                  
CONECT   57   53   59  107                                                  
CONECT   58   54   66   99                                                  
CONECT   59   57   67  108                                                  
CONECT   60   55   89   90                                                  
CONECT   61   31   91  103                                                  
CONECT   62   32   92  104                                                  
CONECT   63   51  100  106                                                  
CONECT   64   52  101  107                                                  
CONECT   65   56  102  105                                                  
CONECT   66   58   97  108                                                  
CONECT   67   59   98  109                                                  
CONECT   68   70   93   95                                                  
CONECT   69   75   94  109                                                  
CONECT   70    9   23   27   68                                             
CONECT   71   10   21   41   42                                             
CONECT   72   11   30   41   43                                             
CONECT   73   12   24   37   74                                             
CONECT   74   13   22   42   73                                             
CONECT   75   25   26   38   69                                             
CONECT   76   28                                                            
CONECT   77   29                                                            
CONECT   78   35                                                            
CONECT   79   36                                                            
CONECT   80   44                                                            
CONECT   81   45                                                            
CONECT   82   46                                                            
CONECT   83   47                                                            
CONECT   84   48                                                            
CONECT   85   49                                                            
CONECT   86   50                                                            
CONECT   87   51                                                            
CONECT   88   52                                                            
CONECT   89   60                                                            
CONECT   90   60                                                            
CONECT   91   61                                                            
CONECT   92   62                                                            
CONECT   93   68                                                            
CONECT   94   69                                                            
CONECT   95   14   68                                                       
CONECT   96   30   35                                                       
CONECT   97   33   66                                                       
CONECT   98   34   67                                                       
CONECT   99   36   58                                                       
CONECT  100   39   63                                                       
CONECT  101   40   64                                                       
CONECT  102   43   65                                                       
CONECT  103   53   61                                                       
CONECT  104   54   62                                                       
CONECT  105   55   65                                                       
CONECT  106   56   63                                                       
CONECT  107   57   64                                                       
CONECT  108   59   66                                                       
CONECT  109   67   69                                                       
MASTER        0    0    0    0    0    0    0    0  109    0  236    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₅H₁₁₆O₃₄

Average Mass

1561.7190 Da

Monoisotopic Mass

1560.73480 Da

IUPAC Name

6-[(8a-{[(3-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4-[(acetyloxy)methyl]-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-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-{[3-(acetyloxy)-5-hydroxy-6-methyl-4-[(2-methylbutanoyl)oxy]oxan-2-yl]oxy}-6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]carbonyl}-4-[(acetyloxy)methyl]-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-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

CCC(C)C(=O)OC1C(C)OC(OC(=O)C23CCC(C)(CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(COC(C)=O)C5CCC4(C)C2(C)CC3)C(=O)OC)C(OC2OC(C)C(O)C(OC(=O)C(C)CC)C2OC(C)=O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C75H116O34/c1-15-31(3)61(91)103-53-34(6)98-67(59(57(53)107-64-52(88)48(84)46(82)40(29-77)101-64)108-66-58(99-36(8)79)54(44(80)33(5)97-66)104-62(92)32(4)16-2)109-69(94)75-25-23-70(9,68(93)95-14)27-38(75)37-17-18-42-71(10)21-20-43(72(11,30-96-35(7)78)41(71)19-22-74(42,13)73(37,12)24-26-75)102-65-56(50(86)49(85)55(105-65)60(89)90)106-63-51(87)47(83)45(81)39(28-76)100-63/h17,31-34,38-59,63-67,76-77,80-88H,15-16,18-30H2,1-14H3,(H,89,90)

InChI Key

CRFMJTZRXVWVJF-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
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acid ester
Pyran
Oxane
Fatty acyl
Hydroxy acid
Methyl ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organooxygen compound
Carbonyl group
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Alcohol
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	2.86	ChemAxon
pKa (Strongest Acidic)	3.34	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	500.7 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	364.96 m³·mol⁻¹	ChemAxon
Polarizability	161.86 Å³	ChemAxon
Number of Rings	10	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

Showing NP-Card for Saponin S13 (NP0335352)

MOL for NP0335352 (Saponin S13)

3D MOL for NP0335352 (Saponin S13)

3D SDF for NP0335352 (Saponin S13)

3D-SDF for NP0335352 (Saponin S13)

PDB for NP0335352 (Saponin S13)

3D PDB for NP0335352 (Saponin S13)

SMILES for NP0335352 (Saponin S13)

INCHI for NP0335352 (Saponin S13)

Structure for NP0335352 (Saponin S13)

3D Structure for NP0335352 (Saponin S13)