NP-MRD: Showing NP-Card for (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester (NP0335311)

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Record Information

Version

2.0

Created at

2024-09-11 01:01:20 UTC

Updated at

2024-09-11 01:01:20 UTC

NP-MRD ID

NP0335311

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester

Description

(3B,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] 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 (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262303332D          

120132  0  0  0  0            999 V2000
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M  END


  Mrv2104 05262303332D          

120132  0  0  0  0            999 V2000
   13.2607    5.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0335311

> <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)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C78H124O42/c1-26-40(86)56(114-66-51(97)46(92)43(89)33(21-79)109-66)60(117-65-50(96)42(88)32(84)25-105-65)69(106-26)119-62-59(116-67-52(98)47(93)44(90)34(22-80)110-67)55(108-28(3)82)27(2)107-70(62)120-72(103)78-18-17-73(4,5)19-30(78)29-11-12-37-75(8)15-14-39(74(6,7)36(75)13-16-76(37,9)77(29,10)20-38(78)85)112-71-61(118-68-53(99)48(94)45(91)35(23-81)111-68)57(54(100)58(115-71)63(101)102)113-64-49(95)41(87)31(83)24-104-64/h11,26-27,30-62,64-71,79-81,83-100H,12-25H2,1-10H3,(H,101,102)

> <INCHI_KEY>
VJZCSBCQSQEMOM-UHFFFAOYNA-N

> <FORMULA>
C78H124O42

> <MOLECULAR_WEIGHT>
1733.808

> <EXACT_MASS>
1732.756718033

> <JCHEM_ACCEPTOR_COUNT>
40

> <JCHEM_ATOM_COUNT>
244

> <JCHEM_AVERAGE_POLARIZABILITY>
174.71922098068217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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>
-5.1840054810000025

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.659978176776324

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3619700445078142

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7391450952300374

> <JCHEM_POLAR_SURFACE_AREA>
653.1800000000004

> <JCHEM_REFRACTIVITY>
388.47079999999954

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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      24.753  10.790   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.363   3.805   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.697   3.035   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.019  12.684   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.039  12.684   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.017   2.625   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.037   2.625   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.360   7.655   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.037   7.651   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.362   5.344   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.028   9.195   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.694   8.425   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.694   3.805   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.693   6.115   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.027   6.885   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.028   4.575   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.362  10.735   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.362   9.194   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.695  10.735   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.695   6.115   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.366  14.584   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.698   3.804   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.643   2.264   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.976   4.574   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.697  16.895   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.365  10.734   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.363   5.345   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.031   3.804   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.361   8.425   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.695   9.195   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.976   6.114   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.364  17.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      26.032  15.354   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.698   5.344   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.309   1.495   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.360   4.574   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.694   6.885   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.029   6.885   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.693   4.575   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.365  12.274   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -4.643   6.884   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.030  16.895   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.032  16.894   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      26.032   6.114   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -3.309  -0.045   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      24.698  17.664   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.032   7.654   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.975  -0.816   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.309   6.114   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.030  15.355   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      23.365  16.894   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      24.698   8.424   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -0.642  -0.046   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.642   6.114   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      20.697   6.115   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      22.031  13.044   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -0.642   4.574   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.692   6.884   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.697   7.655   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      20.697  12.275   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       0.692   3.805   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      19.363   8.425   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.692   8.425   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.309   4.574   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      19.364  14.585   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      23.365  15.354   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      23.365   7.654   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -0.642   1.495   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      20.697  10.735   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      18.030   7.655   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       2.026   4.575   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      15.362   7.655   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      14.029  11.505   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.027   3.804   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       7.360   6.115   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      10.028   6.114   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      11.361   6.884   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      14.029   8.424   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      28.699  15.354   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      26.032   3.034   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -5.976   1.494   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      23.365   3.034   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -7.310   6.884   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      19.364  19.205   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      14.655   5.478   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      24.698  13.044   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      -4.643   8.424   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      16.696  17.665   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      27.366  17.664   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      27.366   5.344   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      -4.643  -0.815   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      24.698  19.204   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      27.366   8.424   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -1.975  -2.355   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -2.800   7.379   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      16.696  14.585   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      22.031  17.664   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      24.698   9.964   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0       0.692  -0.815   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      -1.103   7.411   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0       2.026   9.195   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      -0.642   9.195   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      15.362   6.115   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -4.643   3.804   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      20.697  15.355   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      22.031   9.964   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      18.030   6.115   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      22.031   5.344   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      24.698  14.584   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      23.365   6.114   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      -1.975   2.265   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0       3.359   3.805   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      -1.975   3.804   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      22.031  14.584   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0       2.026   6.114   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      22.031   8.424   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      19.364  13.045   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0       0.692   2.265   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      19.364   9.965   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      16.696   8.425   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   73                                                            
CONECT    5   73                                                            
CONECT    6   74                                                            
CONECT    7   74                                                            
CONECT    8   75                                                            
CONECT    9   76                                                            
CONECT   10   77                                                            
CONECT   11   12   29                                                       
CONECT   12   11   37                                                       
CONECT   13   16   36                                                       
CONECT   14   15   39                                                       
CONECT   15   14   75                                                       
CONECT   16   13   76                                                       
CONECT   17   18   73                                                       
CONECT   18   17   78                                                       
CONECT   19   30   73                                                       
CONECT   20   38   77                                                       
CONECT   21   33   79                                                       
CONECT   22   34   80                                                       
CONECT   23   35   81                                                       
CONECT   24   31  104                                                       
CONECT   25   32  105                                                       
CONECT   26    1   40  106                                                  
CONECT   27    2   55  107                                                  
CONECT   28    3   82  108                                                  
CONECT   29   11   30   77                                                  
CONECT   30   19   29   78                                                  
CONECT   31   24   41   83                                                  
CONECT   32   25   42   84                                                  
CONECT   33   21   43  109                                                  
CONECT   34   22   44  110                                                  
CONECT   35   23   45  111                                                  
CONECT   36   13   74   75                                                  
CONECT   37   12   75   76                                                  
CONECT   38   20   78   85                                                  
CONECT   39   14   74  112                                                  
CONECT   40   26   56   86                                                  
CONECT   41   31   49   87                                                  
CONECT   42   32   50   88                                                  
CONECT   43   33   46   89                                                  
CONECT   44   34   47   90                                                  
CONECT   45   35   48   91                                                  
CONECT   46   43   51   92                                                  
CONECT   47   44   52   93                                                  
CONECT   48   45   53   94                                                  
CONECT   49   41   64   95                                                  
CONECT   50   42   65   96                                                  
CONECT   51   46   66   97                                                  
CONECT   52   47   67   98                                                  
CONECT   53   48   68   99                                                  
CONECT   54   57   58  100                                                  
CONECT   55   27   59  108                                                  
CONECT   56   40   60  114                                                  
CONECT   57   54   61  113                                                  
CONECT   58   54   63  115                                                  
CONECT   59   55   62  116                                                  
CONECT   60   56   69  117                                                  
CONECT   61   57   71  118                                                  
CONECT   62   59   70  119                                                  
CONECT   63   58  101  102                                                  
CONECT   64   49  104  113                                                  
CONECT   65   50  105  117                                                  
CONECT   66   51  109  114                                                  
CONECT   67   52  110  116                                                  
CONECT   68   53  111  118                                                  
CONECT   69   60  106  119                                                  
CONECT   70   62  107  120                                                  
CONECT   71   61  112  115                                                  
CONECT   72   78  103  120                                                  
CONECT   73    4    5   17   19                                             
CONECT   74    6    7   36   39                                             
CONECT   75    8   15   36   37                                             
CONECT   76    9   16   37   77                                             
CONECT   77   10   20   29   76                                             
CONECT   78   18   30   38   72                                             
CONECT   79   21                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   28                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   38                                                            
CONECT   86   40                                                            
CONECT   87   41                                                            
CONECT   88   42                                                            
CONECT   89   43                                                            
CONECT   90   44                                                            
CONECT   91   45                                                            
CONECT   92   46                                                            
CONECT   93   47                                                            
CONECT   94   48                                                            
CONECT   95   49                                                            
CONECT   96   50                                                            
CONECT   97   51                                                            
CONECT   98   52                                                            
CONECT   99   53                                                            
CONECT  100   54                                                            
CONECT  101   63                                                            
CONECT  102   63                                                            
CONECT  103   72                                                            
CONECT  104   24   64                                                       
CONECT  105   25   65                                                       
CONECT  106   26   69                                                       
CONECT  107   27   70                                                       
CONECT  108   28   55                                                       
CONECT  109   33   66                                                       
CONECT  110   34   67                                                       
CONECT  111   35   68                                                       
CONECT  112   39   71                                                       
CONECT  113   57   64                                                       
CONECT  114   56   66                                                       
CONECT  115   58   71                                                       
CONECT  116   59   67                                                       
CONECT  117   60   65                                                       
CONECT  118   61   68                                                       
CONECT  119   62   69                                                       
CONECT  120   70   72                                                       
MASTER        0    0    0    0    0    0    0    0  120    0  264    0
END

View in JSmol

Synonyms

Value	Source
(3b,16a)-Dihydroxy-12-oleanen-28-Oate 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester	Generator

Chemical Formula

C₇₈H₁₂₄O₄₂

Average Mass

1733.8080 Da

Monoisotopic Mass

1732.75672 Da

IUPAC Name

6-{[8a-({[5-(acetyloxy)-3-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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)-3-[(5-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl)oxy]-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-8-hydroxy-4,4,6a,6b,11,11,14b-heptamethyl-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)C6CCC5(C)C3(C)CC4O)OC(C)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(OC2OCC(O)C(O)C2O)C(OC2OC(CO)C(O)C(O)C2O)C1O

InChI Identifier

InChI=1/C78H124O42/c1-26-40(86)56(114-66-51(97)46(92)43(89)33(21-79)109-66)60(117-65-50(96)42(88)32(84)25-105-65)69(106-26)119-62-59(116-67-52(98)47(93)44(90)34(22-80)110-67)55(108-28(3)82)27(2)107-70(62)120-72(103)78-18-17-73(4,5)19-30(78)29-11-12-37-75(8)15-14-39(74(6,7)36(75)13-16-76(37,9)77(29,10)20-38(78)85)112-71-61(118-68-53(99)48(94)45(91)35(23-81)111-68)57(54(100)58(115-71)63(101)102)113-64-49(95)41(87)31(83)24-104-64/h11,26-27,30-62,64-71,79-81,83-100H,12-25H2,1-10H3,(H,101,102)

InChI Key

VJZCSBCQSQEMOM-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
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Tricarboxylic acid or derivatives
Beta-hydroxy acid
Fatty acyl
Hydroxy acid
Pyran
Oxane
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Acetal
Polyol
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Carboxylic acid
Primary alcohol
Hydrocarbon derivative
Organic oxide
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen 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	-5.2	ChemAxon
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	40	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	653.18 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	388.47 m³·mol⁻¹	ChemAxon
Polarizability	174.72 Å³	ChemAxon
Number of Rings	13	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

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Showing NP-Card for (3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester (NP0335311)

MOL for NP0335311 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)

3D MOL for NP0335311 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)

3D SDF for NP0335311 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)

3D-SDF for NP0335311 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)

PDB for NP0335311 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)

3D PDB for NP0335311 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)

SMILES for NP0335311 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)

INCHI for NP0335311 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)

Structure for NP0335311 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)

3D Structure for NP0335311 ((3b,16a)-Dihydroxy-12-oleanen-28-oic acid 3-[galactosyl-(1->2)-[xylosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->2)]-rhamnosyl-(1->2)]-4-acetylfucosyl] ester)