NP-MRD: Showing NP-Card for Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester (NP0335455)

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Record Information

Version

2.0

Created at

2024-09-11 01:41:28 UTC

Updated at

2024-09-11 01:41:28 UTC

NP-MRD ID

NP0335455

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester

Description

Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester 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 Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304132D          

110121  0  0  0  0            999 V2000
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M  END


  Mrv2104 05262304132D          

110121  0  0  0  0            999 V2000
    2.3921    3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0335455

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(C)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C73H114O37/c1-25-38(79)42(83)47(88)61(97-25)105-54-51(92)55(59(93)94)106-66(57(54)108-64-49(90)44(85)41(82)33(22-74)102-64)103-37-15-16-69(8)34(70(37,9)24-75)14-17-71(10)35(69)13-12-30-31-20-68(6,7)18-19-73(31,36(78)21-72(30,71)11)67(95)110-65-58(56(53(28(4)100-65)101-29(5)76)107-62-48(89)43(84)39(80)26(2)98-62)109-63-50(91)45(86)52(27(3)99-63)104-60-46(87)40(81)32(77)23-96-60/h12,24-28,31-58,60-66,74,77-92H,13-23H2,1-11H3,(H,93,94)

> <INCHI_KEY>
AOFARUOREYHOHG-UHFFFAOYNA-N

> <FORMULA>
C73H114O37

> <MOLECULAR_WEIGHT>
1583.678

> <EXACT_MASS>
1582.703894611

> <JCHEM_ACCEPTOR_COUNT>
35

> <JCHEM_ATOM_COUNT>
224

> <JCHEM_AVERAGE_POLARIZABILITY>
159.76752513399302

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

> <JCHEM_LOGP>
-2.916608497333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.659763705682689

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.319888317927252

> <JCHEM_PKA_STRONGEST_BASIC>
-3.739145227604952

> <JCHEM_POLAR_SURFACE_AREA>
570.8700000000001

> <JCHEM_REFRACTIVITY>
359.72439999999983

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-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       4.465   5.605   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.465   4.065   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.132   3.295   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.798   4.065   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.798   5.605   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.464   0.215   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.464   1.755   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.798   0.985   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.132   1.755   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       3.758   0.348   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.465   2.525   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.799   3.295   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.464   3.295   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.869   4.065   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.203   3.295   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.203   1.755   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.869   0.985   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.537   2.525   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.537   0.985   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.871   1.755   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.204   0.985   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.204  -0.555   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -7.538  -1.325   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.869  -0.555   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.203  -1.325   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.537  -0.555   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.871  -1.325   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.593  -2.685   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.148  -2.685   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.963  -3.991   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.855   7.735   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.132   6.375   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.409   7.735   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.872  -0.555   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.205  -1.325   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -11.539  -0.555   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.539   0.985   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.205   1.755   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.872   0.985   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -10.205   3.295   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -12.873   1.755   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -12.873  -1.325   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -10.205  -2.865   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -8.872   4.065   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -11.539   4.065   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.133   2.525   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.466   3.295   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.800   2.525   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.800   0.985   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.466   0.215   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.133   0.985   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0       8.466  -1.325   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      11.134   0.215   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      11.134   3.295   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       8.466   4.835   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       9.800   5.605   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.800   7.145   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.134   7.915   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.467   7.145   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.467   5.605   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      11.134   4.835   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      13.911   5.715   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      13.801   7.915   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      11.134   9.455   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.466   7.915   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      13.801   9.455   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      12.467  10.225   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      12.467  11.765   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      13.801  12.535   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      15.135  11.765   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      15.135  10.225   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      13.801  14.075   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      16.468  12.535   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      16.468   9.455   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0     -11.539  -3.635   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -11.539  -5.175   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -12.873  -5.945   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0     -14.206  -5.175   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0     -14.206  -3.635   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -12.873  -2.865   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -15.540  -2.865   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0     -16.874  -3.635   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0     -15.540  -5.945   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -12.873  -7.485   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -10.205  -5.945   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       4.465   0.985   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      11.134  -1.325   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0       9.800  -2.095   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0      12.467  -2.095   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      12.467   2.525   0.000  0.00  0.00           C+0
HETATM   91  O   UNK     0      12.467   0.985   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      13.801   0.215   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      15.135   0.985   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      15.135   2.525   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      13.801   3.295   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      13.801  -1.325   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0      16.468   0.215   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      16.468   3.295   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      13.801   4.835   0.000  0.00  0.00           O+0
HETATM  100  C   UNK     0     -14.206  -0.555   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0     -15.540  -1.325   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0     -16.874  -0.555   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     -16.874   0.985   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0     -15.540   1.755   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -14.206   0.985   0.000  0.00  0.00           C+0
HETATM  106  C   UNK     0     -18.207  -1.325   0.000  0.00  0.00           C+0
HETATM  107  O   UNK     0     -18.207   1.755   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0     -15.540   3.295   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0     -13.580   2.392   0.000  0.00  0.00           O+0
HETATM  110  C   UNK     0      -0.243  -0.422   0.000  0.00  0.00           C+0
CONECT    1    2   32                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   11                                             
CONECT    4    3    5   13                                                  
CONECT    5    4   32                                                       
CONECT    6    7                                                            
CONECT    7    6    8   13   17                                             
CONECT    8    7    9                                                       
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
CONECT   11    3   12   86                                                  
CONECT   12   11   46                                                       
CONECT   13    4    7   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17    7   16   24  110                                             
CONECT   18   19                                                            
CONECT   19   16   18   20   26                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   34                                                       
CONECT   24   17   25                                                       
CONECT   25   24   26                                                       
CONECT   26   19   25   27                                                  
CONECT   27   22   26   28   29                                             
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29                                                            
CONECT   31   32                                                            
CONECT   32    1    5   31   33                                             
CONECT   33   32                                                            
CONECT   34   23   35   39                                                  
CONECT   35   34   36   43                                                  
CONECT   36   35   37   42                                                  
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   34   38                                                       
CONECT   40   38   44   45                                                  
CONECT   41   37                                                            
CONECT   42   36  100                                                       
CONECT   43   35   75                                                       
CONECT   44   40                                                            
CONECT   45   40                                                            
CONECT   46   12   47   51                                                  
CONECT   47   46   48   55                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   46   50                                                       
CONECT   52   50                                                            
CONECT   53   49   87                                                       
CONECT   54   48   90                                                       
CONECT   55   47   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58   65                                                  
CONECT   58   57   59   64                                                  
CONECT   59   58   60   63                                                  
CONECT   60   59   61   62                                                  
CONECT   61   56   60                                                       
CONECT   62   60                                                            
CONECT   63   59   66                                                       
CONECT   64   58                                                            
CONECT   65   57                                                            
CONECT   66   63   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70   72                                                  
CONECT   70   69   71   73                                                  
CONECT   71   66   70   74                                                  
CONECT   72   69                                                            
CONECT   73   70                                                            
CONECT   74   71                                                            
CONECT   75   43   76   80                                                  
CONECT   76   75   77   85                                                  
CONECT   77   76   78   84                                                  
CONECT   78   77   79   83                                                  
CONECT   79   78   80   81                                                  
CONECT   80   75   79                                                       
CONECT   81   79   82                                                       
CONECT   82   81                                                            
CONECT   83   78                                                            
CONECT   84   77                                                            
CONECT   85   76                                                            
CONECT   86   11                                                            
CONECT   87   53   88   89                                                  
CONECT   88   87                                                            
CONECT   89   87                                                            
CONECT   90   54   91   95                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93   96                                                  
CONECT   93   92   94   97                                                  
CONECT   94   93   95   98                                                  
CONECT   95   90   94   99                                                  
CONECT   96   92                                                            
CONECT   97   93                                                            
CONECT   98   94                                                            
CONECT   99   95                                                            
CONECT  100   42  101  105                                                  
CONECT  101  100  102                                                       
CONECT  102  101  103  106                                                  
CONECT  103  102  104  107                                                  
CONECT  104  103  105  108                                                  
CONECT  105  100  104  109                                                  
CONECT  106  102                                                            
CONECT  107  103                                                            
CONECT  108  104                                                            
CONECT  109  105                                                            
CONECT  110   17                                                            
MASTER        0    0    0    0    0    0    0    0  110    0  242    0
END

View in JSmol

Synonyms

Value	Source
Quillaate 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester	Generator

Chemical Formula

C₇₃H₁₁₄O₃₇

Average Mass

1583.6780 Da

Monoisotopic Mass

1582.70389 Da

IUPAC Name

6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

Traditional Name

6-{[8a-({[5-(acetyloxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyl-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}carbonyl)-4-formyl-8-hydroxy-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-hydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(OC(OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(C)CCC6(C(O)CC54C)C(=O)OC4OC(C)C(OC(C)=O)C(OC5OC(C)C(O)C(O)C5O)C4OC4OC(C)C(OC5OCC(O)C(O)C5O)C(O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1/C73H114O37/c1-25-38(79)42(83)47(88)61(97-25)105-54-51(92)55(59(93)94)106-66(57(54)108-64-49(90)44(85)41(82)33(22-74)102-64)103-37-15-16-69(8)34(70(37,9)24-75)14-17-71(10)35(69)13-12-30-31-20-68(6,7)18-19-73(31,36(78)21-72(30,71)11)67(95)110-65-58(56(53(28(4)100-65)101-29(5)76)107-62-48(89)43(84)39(80)26(2)98-62)109-63-50(91)45(86)52(27(3)99-63)104-60-46(87)40(81)32(77)23-96-60/h12,24-28,31-58,60-66,74,77-92H,13-23H2,1-11H3,(H,93,94)

InChI Key

AOFARUOREYHOHG-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
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Pyran
Oxane
Fatty acyl
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Carboxylic acid
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Aldehyde
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	-2.9	ChemAxon
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	35	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	570.87 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	359.72 m³·mol⁻¹	ChemAxon
Polarizability	159.77 Å³	ChemAxon
Number of Rings	12	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 Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester (NP0335455)

MOL for NP0335455 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester)

3D MOL for NP0335455 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester)

3D SDF for NP0335455 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester)

3D-SDF for NP0335455 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester)

PDB for NP0335455 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester)

3D PDB for NP0335455 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester)

SMILES for NP0335455 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester)

INCHI for NP0335455 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester)

Structure for NP0335455 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester)

3D Structure for NP0335455 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[xylosyl-(1->4)-rhamnosyl-(1->2)-[rhamnosyl-(1->3)]-4acetyl-fucosyl] ester)