NP-MRD: Showing NP-Card for Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (NP0335432)

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Record Information

Version

2.0

Created at

2024-09-11 01:35:08 UTC

Updated at

2024-09-11 01:35:08 UTC

NP-MRD ID

NP0335432

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304072D          

111122  0  0  0  0            999 V2000
   -4.6589    1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2068    3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -1.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2099    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9145    0.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858    1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4858   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6292    3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4858    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3437    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3734    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7740    6.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3734   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7739    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7740    5.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0595    1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7714    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0569   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3437    1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2016    4.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv2104 05262304072D          

111122  0  0  0  0            999 V2000
   -4.6589    1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2068    3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8134    4.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2003    2.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6589    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450    3.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0595    6.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3437    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3424   -0.2975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7740    0.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.7740    5.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9161    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -0.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2016    1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4871    0.5275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6305    0.1150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0335432

> <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(CO)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/C73H114O38/c1-25-38(80)42(84)47(89)61(98-25)106-54-51(93)55(59(94)95)107-66(57(54)109-64-49(91)44(86)41(83)33(22-75)103-64)104-37-14-15-69(7)34(70(37,8)24-76)13-16-71(9)35(69)12-11-29-30-19-68(5,6)17-18-73(30,36(79)20-72(29,71)10)67(96)111-65-58(110-62-50(92)45(87)52(26(2)99-62)105-60-46(88)39(81)31(78)23-97-60)56(53(27(3)100-65)101-28(4)77)108-63-48(90)43(85)40(82)32(21-74)102-63/h11,24-27,30-58,60-66,74-75,78-93H,12-23H2,1-10H3,(H,94,95)

> <INCHI_KEY>
BDQOUIBLWSGNMU-UHFFFAOYNA-N

> <FORMULA>
C73H114O38

> <MOLECULAR_WEIGHT>
1599.677

> <EXACT_MASS>
1598.698809231

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_ATOM_COUNT>
225

> <JCHEM_AVERAGE_POLARIZABILITY>
162.6337881295262

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <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-(hydroxymethyl)oxan-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>
-3.963518464000001

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.659699322703142

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.319888317926958

> <JCHEM_PKA_STRONGEST_BASIC>
-3.739145227604952

> <JCHEM_POLAR_SURFACE_AREA>
591.1000000000004

> <JCHEM_REFRACTIVITY>
361.2680999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <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-(hydroxymethyl)oxan-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      -8.697   3.295   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      20.919   5.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.310  -1.325   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.311  -2.095   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.985   7.554   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.965   7.554   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.306   2.525   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.963  -2.505   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.992   2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.307   0.217   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.974   4.065   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.640   3.295   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.640  -1.325   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.639   0.985   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.973   1.755   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.974  -0.555   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.309   5.605   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.309   4.065   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.641   5.605   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.641   0.985   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      20.644  -1.325   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.029  -7.485   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      19.311  11.765   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.983  -2.505   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.697   1.755   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.311   5.605   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.310   0.215   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.977  -1.325   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.308   3.295   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.641   4.065   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.644  12.535   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.644   0.215   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.029  -5.945   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.307  -0.555   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.640   1.755   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.975   1.755   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.639  -0.555   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -10.030   0.985   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.978  11.765   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.978   0.985   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.363  -5.175   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.030  -0.555   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.978   2.525   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.363  -3.635   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      17.977   7.915   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      21.978  10.225   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.697  -1.325   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      20.644   3.295   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.029  -2.865   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.643   7.145   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.696   0.985   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.311   7.145   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      16.643   0.985   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -4.695  -0.555   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.362   1.755   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      16.643   2.525   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.362  -1.325   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      15.310   3.295   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.362   3.295   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      20.644   9.455   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -7.363  -0.555   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      16.643   5.605   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      19.311   2.525   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.696  -3.635   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      13.976   2.525   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.028  -0.555   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      11.309   2.525   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       9.975   6.375   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.307   0.985   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       1.973  -1.325   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.974   0.985   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       7.307   1.757   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       9.975   3.295   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      21.978  -2.095   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      -4.696  -8.255   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       1.510  -3.952   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      16.643  -2.095   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      20.644  14.075   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      10.601   0.348   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -11.364   1.755   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      23.312  12.535   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      23.312   0.215   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      -8.697  -5.945   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0     -11.364  -1.325   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      23.312   3.295   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -8.917  -3.305   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      17.977   9.455   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      23.312   9.455   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -9.602  -2.571   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      20.644   4.835   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      -6.934  -1.619   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      15.310   7.915   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -6.029   1.755   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -4.696   4.065   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      -2.028   4.065   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      11.309   0.985   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0      19.311  10.225   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      -7.363   0.985   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      17.977   4.835   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      13.976   0.985   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      17.977   0.215   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      19.311   0.985   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      -4.696  -5.175   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -0.695  -1.325   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      20.644   7.915   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      -6.029  -1.325   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      -2.028   0.985   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      17.977   3.295   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      -3.362  -2.865   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      15.310   4.835   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      12.642   3.295   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   68                                                            
CONECT    6   68                                                            
CONECT    7   69                                                            
CONECT    8   70                                                            
CONECT    9   71                                                            
CONECT   10   72                                                            
CONECT   11   12   29                                                       
CONECT   12   11   35                                                       
CONECT   13   16   34                                                       
CONECT   14   15   37                                                       
CONECT   15   14   69                                                       
CONECT   16   13   71                                                       
CONECT   17   18   68                                                       
CONECT   18   17   73                                                       
CONECT   19   30   68                                                       
CONECT   20   36   72                                                       
CONECT   21   32   74                                                       
CONECT   22   33   75                                                       
CONECT   23   31   97                                                       
CONECT   24   70   76                                                       
CONECT   25    1   38   98                                                  
CONECT   26    2   52   99                                                  
CONECT   27    3   53  100                                                  
CONECT   28    4   77  101                                                  
CONECT   29   11   30   72                                                  
CONECT   30   19   29   73                                                  
CONECT   31   23   39   78                                                  
CONECT   32   21   40  102                                                  
CONECT   33   22   41  103                                                  
CONECT   34   13   69   70                                                  
CONECT   35   12   69   71                                                  
CONECT   36   20   73   79                                                  
CONECT   37   14   70  104                                                  
CONECT   38   25   42   80                                                  
CONECT   39   31   46   81                                                  
CONECT   40   32   43   82                                                  
CONECT   41   33   44   83                                                  
CONECT   42   38   47   84                                                  
CONECT   43   40   48   85                                                  
CONECT   44   41   49   86                                                  
CONECT   45   50   52   87                                                  
CONECT   46   39   60   88                                                  
CONECT   47   42   61   89                                                  
CONECT   48   43   63   90                                                  
CONECT   49   44   64   91                                                  
CONECT   50   45   62   92                                                  
CONECT   51   54   55   93                                                  
CONECT   52   26   45  105                                                  
CONECT   53   27   56  101                                                  
CONECT   54   51   57  106                                                  
CONECT   55   51   59  107                                                  
CONECT   56   53   58  108                                                  
CONECT   57   54   66  109                                                  
CONECT   58   56   65  110                                                  
CONECT   59   55   94   95                                                  
CONECT   60   46   97  105                                                  
CONECT   61   47   98  106                                                  
CONECT   62   50   99  110                                                  
CONECT   63   48  102  108                                                  
CONECT   64   49  103  109                                                  
CONECT   65   58  100  111                                                  
CONECT   66   57  104  107                                                  
CONECT   67   73   96  111                                                  
CONECT   68    5    6   17   19                                             
CONECT   69    7   15   34   35                                             
CONECT   70    8   24   34   37                                             
CONECT   71    9   16   35   72                                             
CONECT   72   10   20   29   71                                             
CONECT   73   18   30   36   67                                             
CONECT   74   21                                                            
CONECT   75   22                                                            
CONECT   76   24                                                            
CONECT   77   28                                                            
CONECT   78   31                                                            
CONECT   79   36                                                            
CONECT   80   38                                                            
CONECT   81   39                                                            
CONECT   82   40                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
CONECT   88   46                                                            
CONECT   89   47                                                            
CONECT   90   48                                                            
CONECT   91   49                                                            
CONECT   92   50                                                            
CONECT   93   51                                                            
CONECT   94   59                                                            
CONECT   95   59                                                            
CONECT   96   67                                                            
CONECT   97   23   60                                                       
CONECT   98   25   61                                                       
CONECT   99   26   62                                                       
CONECT  100   27   65                                                       
CONECT  101   28   53                                                       
CONECT  102   32   63                                                       
CONECT  103   33   64                                                       
CONECT  104   37   66                                                       
CONECT  105   52   60                                                       
CONECT  106   54   61                                                       
CONECT  107   55   66                                                       
CONECT  108   56   63                                                       
CONECT  109   57   64                                                       
CONECT  110   58   62                                                       
CONECT  111   65   67                                                       
MASTER        0    0    0    0    0    0    0    0  111    0  244    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₇₃H₁₁₄O₃₈

Average Mass

1599.6770 Da

Monoisotopic Mass

1598.69881 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-(hydroxymethyl)oxan-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-(hydroxymethyl)oxan-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(CO)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/C73H114O38/c1-25-38(80)42(84)47(89)61(98-25)106-54-51(93)55(59(94)95)107-66(57(54)109-64-49(91)44(86)41(83)33(22-75)103-64)104-37-14-15-69(7)34(70(37,8)24-76)13-16-71(9)35(69)12-11-29-30-19-68(5,6)17-18-73(30,36(79)20-72(29,71)10)67(96)111-65-58(110-62-50(92)45(87)52(26(2)99-62)105-60-46(88)39(81)31(78)23-97-60)56(53(27(3)100-65)101-28(4)77)108-63-48(90)43(85)40(82)32(21-74)102-63/h11,24-27,30-58,60-66,74-75,78-93H,12-23H2,1-10H3,(H,94,95)

InChI Key

BDQOUIBLWSGNMU-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	-4	ChemAxon
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	591.1 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	361.27 m³·mol⁻¹	ChemAxon
Polarizability	162.63 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-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (NP0335432)

MOL for NP0335432 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D MOL for NP0335432 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D SDF for NP0335432 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D-SDF for NP0335432 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

PDB for NP0335432 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D PDB for NP0335432 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

SMILES for NP0335432 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

INCHI for NP0335432 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

Structure for NP0335432 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D Structure for NP0335432 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[xylosyl-(1->4)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)