NP-MRD: Showing NP-Card for Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (NP0335522)

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Record Information

Version

2.0

Created at

2024-09-11 01:59:37 UTC

Updated at

2024-09-11 01:59:37 UTC

NP-MRD ID

NP0335522

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester

Description

Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-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)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304312D          

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M  END


  Mrv2104 05262304312D          

113124  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0335522

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(COC(C)=O)C(O)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C74H114O39/c1-26-53(107-61-47(89)40(82)32(79)22-99-61)46(88)51(93)63(101-26)112-59-57(110-65-50(92)45(87)43(85)35(105-65)24-98-28(3)77)54(103-29(4)78)27(2)102-66(59)113-68(97)74-18-17-69(5,6)19-31(74)30-11-12-37-70(7)15-14-39(71(8,25-76)36(70)13-16-72(37,9)73(30,10)20-38(74)81)106-67-58(111-64-49(91)44(86)42(84)34(21-75)104-64)55(52(94)56(109-67)60(95)96)108-62-48(90)41(83)33(80)23-100-62/h11,25-27,31-59,61-67,75,79-94H,12-24H2,1-10H3,(H,95,96)

> <INCHI_KEY>
HQXVDKYGUHXBNZ-UHFFFAOYNA-N

> <FORMULA>
C74H114O39

> <MOLECULAR_WEIGHT>
1627.687

> <EXACT_MASS>
1626.693723851

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_ATOM_COUNT>
227

> <JCHEM_AVERAGE_POLARIZABILITY>
165.81102487776207

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-3.938968078333337

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.659913031228179

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.281826181604573

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7391450977695686

> <JCHEM_POLAR_SURFACE_AREA>
597.1700000000002

> <JCHEM_REFRACTIVITY>
366.0007999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[5-(acetyloxy)-4-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-3-({3,4-dihydroxy-6-methyl-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl}oxy)-6-methyloxan-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-trihydroxyoxan-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       2.279   1.587   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.279   0.048   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.947  -0.722   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.388   0.048   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.388   1.587   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.722  -3.802   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.722  -2.262   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.388  -3.032   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.947  -2.262   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.279  -3.032   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.942  -0.840   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.679  -1.723   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       3.028  -3.694   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.722  -0.722   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.054   0.048   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.389  -0.722   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.389  -2.262   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.054  -3.032   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.720  -1.492   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.720  -3.032   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.055  -2.262   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.389  -3.032   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.389  -4.572   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -9.721  -5.342   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.054  -4.572   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.389  -5.342   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.720  -4.572   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.055  -5.342   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.064  -6.522   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.045  -6.522   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.519  -7.967   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.935   3.538   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.947   2.357   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -0.044   3.538   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.473  -4.220   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.654  -3.232   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.101  -3.758   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.368  -5.275   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.187  -6.263   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       4.742  -5.737   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.457  -7.780   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       8.815  -5.801   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       8.633  -2.473   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.387  -1.715   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.082  -7.318   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       7.902  -8.308   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      10.529  -7.844   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.565  -0.725   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       8.012  -1.251   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.192  -0.263   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.926   1.254   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.478   1.780   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.298   0.792   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.640  -0.789   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.104   2.244   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       7.211   3.296   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       4.850   1.318   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       9.837   3.761   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       8.389   4.287   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       8.122   5.804   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.303   6.792   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      10.750   6.266   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      11.017   4.749   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       9.036   8.308   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      11.928   7.256   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      12.464   4.223   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      10.606  -2.819   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      11.595  -1.639   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      11.133  -4.266   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      12.649  -4.533   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      13.637  -3.353   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      13.111  -1.908   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      14.102  -0.727   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      15.618  -0.994   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      15.154  -3.622   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      13.175  -5.981   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      10.142  -5.444   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      16.606   0.183   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      16.080   1.631   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      18.123  -0.083   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -11.056  -4.572   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -11.056  -3.032   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -12.390  -2.262   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -13.722  -3.032   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -13.707  -4.538   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0     -12.390  -5.342   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -12.390  -0.260   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0     -15.144  -5.370   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0     -15.169  -2.506   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      -9.721  -2.262   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -16.501  -4.585   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0     -15.144  -6.881   0.000  0.00  0.00           O+0
HETATM   93  C   UNK     0      -9.721  -0.722   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0     -14.122   0.741   0.000  0.00  0.00           C+0
HETATM   95  O   UNK     0     -14.122   2.280   0.000  0.00  0.00           O+0
HETATM   96  C   UNK     0     -15.457   3.050   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -16.789   2.280   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -16.789   0.741   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0     -15.457  -0.029   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      -8.389   0.048   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0     -11.056   0.048   0.000  0.00  0.00           O+0
HETATM  102  C   UNK     0     -11.056   1.587   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0      -9.721   2.357   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0      -8.389   1.587   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -12.390   2.357   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0     -12.390   3.897   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      -9.721   3.897   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -7.055   2.357   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      -7.055  -0.722   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0     -18.123   3.050   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0     -18.123  -0.029   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0     -15.457  -1.569   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0      -2.284  -4.367   0.000  0.00  0.00           C+0
CONECT    1    2   33                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    9   12                                             
CONECT    4    3    5   14                                                  
CONECT    5    4   33                                                       
CONECT    6    7                                                            
CONECT    7    6    8   14   18                                             
CONECT    8    7    9                                                       
CONECT    9    3    8   10                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12    3   11   13                                                  
CONECT   13   12   35                                                       
CONECT   14    4    7   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18    7   17   25  113                                             
CONECT   19   20                                                            
CONECT   20   17   19   21   27                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   28                                                  
CONECT   24   23   81                                                       
CONECT   25   18   26                                                       
CONECT   26   25   27                                                       
CONECT   27   20   26   28                                                  
CONECT   28   23   27   29   30                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33    1    5   32   34                                             
CONECT   34   33                                                            
CONECT   35   13   36   40                                                  
CONECT   36   35   37   44                                                  
CONECT   37   36   38   43                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   35   39                                                       
CONECT   41   39                                                            
CONECT   42   38   45                                                       
CONECT   43   37   67                                                       
CONECT   44   36   48                                                       
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   44   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51   54                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   53   56                                                  
CONECT   53   48   52   57                                                  
CONECT   54   50                                                            
CONECT   55   51   58                                                       
CONECT   56   52                                                            
CONECT   57   53                                                            
CONECT   58   55   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   64                                                  
CONECT   62   61   63   65                                                  
CONECT   63   58   62   66                                                  
CONECT   64   61                                                            
CONECT   65   62                                                            
CONECT   66   63                                                            
CONECT   67   43   68   69                                                  
CONECT   68   67   72                                                       
CONECT   69   67   70   77                                                  
CONECT   70   69   71   76                                                  
CONECT   71   70   72   75                                                  
CONECT   72   68   71   73                                                  
CONECT   73   72   74                                                       
CONECT   74   73   78                                                       
CONECT   75   71                                                            
CONECT   76   70                                                            
CONECT   77   69                                                            
CONECT   78   74   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81   24   82   86                                                  
CONECT   82   81   83   90                                                  
CONECT   83   82   84   87                                                  
CONECT   84   83   85   89                                                  
CONECT   85   84   86   88                                                  
CONECT   86   81   85                                                       
CONECT   87   83   94                                                       
CONECT   88   85   91   92                                                  
CONECT   89   84                                                            
CONECT   90   82   93                                                       
CONECT   91   88                                                            
CONECT   92   88                                                            
CONECT   93   90  100  101                                                  
CONECT   94   87   95   99                                                  
CONECT   95   94   96                                                       
CONECT   96   95   97                                                       
CONECT   97   96   98  110                                                  
CONECT   98   97   99  111                                                  
CONECT   99   94   98  112                                                  
CONECT  100   93  104  109                                                  
CONECT  101   93  102                                                       
CONECT  102  101  103  105                                                  
CONECT  103  102  104  107                                                  
CONECT  104  100  103  108                                                  
CONECT  105  102  106                                                       
CONECT  106  105                                                            
CONECT  107  103                                                            
CONECT  108  104                                                            
CONECT  109  100                                                            
CONECT  110   97                                                            
CONECT  111   98                                                            
CONECT  112   99                                                            
CONECT  113   18                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  248    0
END

View in JSmol

Synonyms

Value	Source
Quillaate 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester	Generator

Chemical Formula

C₇₄H₁₁₄O₃₉

Average Mass

1627.6870 Da

Monoisotopic Mass

1626.69372 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(OC(=O)C34CCC(C)(C)CC3C3=CCC5C6(C)CCC(OC7OC(C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)=O)C(C)(C=O)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(COC(C)=O)C(O)C(O)C2O)C(O)C(O)C1OC1OCC(O)C(O)C1O

InChI Identifier

InChI=1/C74H114O39/c1-26-53(107-61-47(89)40(82)32(79)22-99-61)46(88)51(93)63(101-26)112-59-57(110-65-50(92)45(87)43(85)35(105-65)24-98-28(3)77)54(103-29(4)78)27(2)102-66(59)113-68(97)74-18-17-69(5,6)19-31(74)30-11-12-37-70(7)15-14-39(71(8,25-76)36(70)13-16-72(37,9)73(30,10)20-38(74)81)106-67-58(111-64-49(91)44(86)42(84)34(21-75)104-64)55(52(94)56(109-67)60(95)96)108-62-48(90)41(83)33(80)23-100-62/h11,25-27,31-59,61-67,75,79-94H,12-24H2,1-10H3,(H,95,96)

InChI Key

HQXVDKYGUHXBNZ-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
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Carboxylic acid
Acetal
Oxacycle
Aldehyde
Alcohol
Organooxygen compound
Organic oxygen compound
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
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	-3.9	ChemAxon
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	597.17 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	366 m³·mol⁻¹	ChemAxon
Polarizability	165.81 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)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (NP0335522)

MOL for NP0335522 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D MOL for NP0335522 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D SDF for NP0335522 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D-SDF for NP0335522 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

PDB for NP0335522 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D PDB for NP0335522 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

SMILES for NP0335522 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

INCHI for NP0335522 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

Structure for NP0335522 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D Structure for NP0335522 (Quillaic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[6-acetyl-glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)