NP-MRD: Showing NP-Card for Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (NP0336336)

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Record Information

Version

2.0

Created at

2024-09-11 05:46:32 UTC

Updated at

2024-09-11 05:46:32 UTC

NP-MRD ID

NP0336336

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308182D          

122134  0  0  0  0            999 V2000
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M  END


  Mrv2104 05262308182D          

122134  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0336336

> <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(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C79H124O43/c1-26-40(87)45(92)50(97)66(107-26)116-58-54(101)60(64(103)104)118-72(62(58)120-69-53(100)48(95)44(91)35(23-82)113-69)114-39-14-15-75(7)36(76(39,8)25-83)13-16-77(9)37(75)12-11-30-31-19-74(5,6)17-18-79(31,38(86)20-78(30,77)10)73(105)122-71-63(61(57(28(3)109-71)110-29(4)84)119-68-52(99)47(94)43(90)34(22-81)112-68)121-70-55(102)59(117-67-51(98)46(93)42(89)33(21-80)111-67)56(27(2)108-70)115-65-49(96)41(88)32(85)24-106-65/h11,25-28,31-63,65-72,80-82,85-102H,12-24H2,1-10H3,(H,103,104)

> <INCHI_KEY>
JOBJJOSSDRZNJO-UHFFFAOYNA-N

> <FORMULA>
C79H124O43

> <MOLECULAR_WEIGHT>
1761.818

> <EXACT_MASS>
1760.751632653

> <JCHEM_ACCEPTOR_COUNT>
41

> <JCHEM_ATOM_COUNT>
246

> <JCHEM_AVERAGE_POLARIZABILITY>
176.37340632402066

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
22

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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>
-5.734354109666672

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
13

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.592723863432312

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.319888317656913

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9470618483876883

> <JCHEM_POLAR_SURFACE_AREA>
670.2500000000005

> <JCHEM_REFRACTIVITY>
393.68139999999954

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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     -10.165   1.327   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.396   3.636   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      13.842  -3.293   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.843  -4.063   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.517   5.586   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.497   5.586   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.838   0.557   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.495  -4.473   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.515   0.548   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.840  -1.753   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.506   2.097   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.172   1.327   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.172  -3.293   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.829  -0.983   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.505  -0.213   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.506  -2.523   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.841   3.637   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.841   2.097   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.173   3.637   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.173  -0.983   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.174   7.487   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      19.176  -3.294   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.497  -9.453   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.843   9.797   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.485  -4.473   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.165  -0.213   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.843   3.637   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.842  -1.753   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.509  -3.293   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.840   1.327   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.173   2.097   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.176  10.566   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.508   8.257   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      19.176  -1.754   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.497  -7.913   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.839  -2.523   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.172  -0.213   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.507  -0.213   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.829  -2.523   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.498  -0.983   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      20.510   9.796   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.508   9.797   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.510  -0.984   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.831  -7.143   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.498  -2.523   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.842  10.567   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      20.510   0.556   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.831  -5.603   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      20.510   8.256   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.165  -3.293   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.175   9.797   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      19.176   1.326   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -7.497  -4.833   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.164  -0.983   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      15.175   5.177   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      17.843   5.177   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      15.175  -0.983   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -6.164  -2.523   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      16.509   5.947   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -4.830  -0.213   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      15.175   0.557   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -4.830  -3.293   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      13.842   1.327   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -4.830   1.327   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      19.176   7.486   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -8.831  -2.523   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      15.175   8.257   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      17.843   0.557   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -6.164  -5.603   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      15.175   3.637   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.508   0.557   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -3.496  -2.523   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       9.841   0.557   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       8.507   4.407   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       1.838  -0.983   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.505  -3.293   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       4.506  -0.983   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       5.840  -0.213   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       8.507   1.327   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      11.174   5.947   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      20.510  -4.064   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      -6.164 -10.223   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       0.042  -5.920   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      15.175  -4.063   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      19.176  12.106   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       9.133  -1.620   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0     -12.832  -0.213   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      21.844  10.566   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      11.174  10.567   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      21.844  -1.754   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -10.165  -7.913   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0     -12.832  -3.293   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      13.842  12.107   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      21.844   1.326   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0     -10.165  -4.833   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      21.844   7.486   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0     -11.070  -4.539   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      16.509  10.567   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      19.176   2.866   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      -8.402  -3.587   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      -7.497  -0.213   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      13.842   5.947   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      -6.164   2.097   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      -3.496   2.097   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0       9.841  -0.983   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0      17.843   8.257   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      -8.831  -0.983   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      16.509   2.867   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0      12.508  -0.983   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      16.509  -1.753   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0      13.842   7.487   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      17.843  -0.983   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      -6.164  -7.143   0.000  0.00  0.00           O+0
HETATM  114  O   UNK     0      -2.163  -3.293   0.000  0.00  0.00           O+0
HETATM  115  O   UNK     0      19.176   5.946   0.000  0.00  0.00           O+0
HETATM  116  O   UNK     0      -7.497  -3.293   0.000  0.00  0.00           O+0
HETATM  117  O   UNK     0      16.509   7.487   0.000  0.00  0.00           O+0
HETATM  118  O   UNK     0      -3.496  -0.983   0.000  0.00  0.00           O+0
HETATM  119  O   UNK     0      16.509   1.327   0.000  0.00  0.00           O+0
HETATM  120  O   UNK     0      -4.830  -4.833   0.000  0.00  0.00           O+0
HETATM  121  O   UNK     0      13.842   2.867   0.000  0.00  0.00           O+0
HETATM  122  O   UNK     0      11.174   1.327   0.000  0.00  0.00           O+0
CONECT    1   26                                                            
CONECT    2   27                                                            
CONECT    3   28                                                            
CONECT    4   29                                                            
CONECT    5   74                                                            
CONECT    6   74                                                            
CONECT    7   75                                                            
CONECT    8   76                                                            
CONECT    9   77                                                            
CONECT   10   78                                                            
CONECT   11   12   30                                                       
CONECT   12   11   37                                                       
CONECT   13   16   36                                                       
CONECT   14   15   39                                                       
CONECT   15   14   75                                                       
CONECT   16   13   77                                                       
CONECT   17   18   74                                                       
CONECT   18   17   79                                                       
CONECT   19   31   74                                                       
CONECT   20   38   78                                                       
CONECT   21   33   80                                                       
CONECT   22   34   81                                                       
CONECT   23   35   82                                                       
CONECT   24   32  106                                                       
CONECT   25   76   83                                                       
CONECT   26    1   40  107                                                  
CONECT   27    2   56  108                                                  
CONECT   28    3   57  109                                                  
CONECT   29    4   84  110                                                  
CONECT   30   11   31   78                                                  
CONECT   31   19   30   79                                                  
CONECT   32   24   41   85                                                  
CONECT   33   21   42  111                                                  
CONECT   34   22   43  112                                                  
CONECT   35   23   44  113                                                  
CONECT   36   13   75   76                                                  
CONECT   37   12   75   77                                                  
CONECT   38   20   79   86                                                  
CONECT   39   14   76  114                                                  
CONECT   40   26   45   87                                                  
CONECT   41   32   49   88                                                  
CONECT   42   33   46   89                                                  
CONECT   43   34   47   90                                                  
CONECT   44   35   48   91                                                  
CONECT   45   40   50   92                                                  
CONECT   46   42   51   93                                                  
CONECT   47   43   52   94                                                  
CONECT   48   44   53   95                                                  
CONECT   49   41   65   96                                                  
CONECT   50   45   66   97                                                  
CONECT   51   46   67   98                                                  
CONECT   52   47   68   99                                                  
CONECT   53   48   69  100                                                  
CONECT   54   58   60  101                                                  
CONECT   55   59   70  102                                                  
CONECT   56   27   59  115                                                  
CONECT   57   28   61  110                                                  
CONECT   58   54   62  116                                                  
CONECT   59   55   56  117                                                  
CONECT   60   54   64  118                                                  
CONECT   61   57   63  119                                                  
CONECT   62   58   72  120                                                  
CONECT   63   61   71  121                                                  
CONECT   64   60  103  104                                                  
CONECT   65   49  106  115                                                  
CONECT   66   50  107  116                                                  
CONECT   67   51  111  117                                                  
CONECT   68   52  112  119                                                  
CONECT   69   53  113  120                                                  
CONECT   70   55  108  121                                                  
CONECT   71   63  109  122                                                  
CONECT   72   62  114  118                                                  
CONECT   73   79  105  122                                                  
CONECT   74    5    6   17   19                                             
CONECT   75    7   15   36   37                                             
CONECT   76    8   25   36   39                                             
CONECT   77    9   16   37   78                                             
CONECT   78   10   20   30   77                                             
CONECT   79   18   31   38   73                                             
CONECT   80   21                                                            
CONECT   81   22                                                            
CONECT   82   23                                                            
CONECT   83   25                                                            
CONECT   84   29                                                            
CONECT   85   32                                                            
CONECT   86   38                                                            
CONECT   87   40                                                            
CONECT   88   41                                                            
CONECT   89   42                                                            
CONECT   90   43                                                            
CONECT   91   44                                                            
CONECT   92   45                                                            
CONECT   93   46                                                            
CONECT   94   47                                                            
CONECT   95   48                                                            
CONECT   96   49                                                            
CONECT   97   50                                                            
CONECT   98   51                                                            
CONECT   99   52                                                            
CONECT  100   53                                                            
CONECT  101   54                                                            
CONECT  102   55                                                            
CONECT  103   64                                                            
CONECT  104   64                                                            
CONECT  105   73                                                            
CONECT  106   24   65                                                       
CONECT  107   26   66                                                       
CONECT  108   27   70                                                       
CONECT  109   28   71                                                       
CONECT  110   29   57                                                       
CONECT  111   33   67                                                       
CONECT  112   34   68                                                       
CONECT  113   35   69                                                       
CONECT  114   39   72                                                       
CONECT  115   56   65                                                       
CONECT  116   58   66                                                       
CONECT  117   59   67                                                       
CONECT  118   60   72                                                       
CONECT  119   61   68                                                       
CONECT  120   62   69                                                       
CONECT  121   63   70                                                       
CONECT  122   71   73                                                       
MASTER        0    0    0    0    0    0    0    0  122    0  268    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₇₉H₁₂₄O₄₃

Average Mass

1761.8180 Da

Monoisotopic Mass

1760.75163 Da

IUPAC Name

6-{[8a-({[5-(acetyloxy)-3-[(3-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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-hydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-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(OC5OC(CO)C(O)C(O)C5O)C4O)C3(C)C=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)=O)C(O)C(O)C1O

InChI Identifier

InChI=1/C79H124O43/c1-26-40(87)45(92)50(97)66(107-26)116-58-54(101)60(64(103)104)118-72(62(58)120-69-53(100)48(95)44(91)35(23-82)113-69)114-39-14-15-75(7)36(76(39,8)25-83)13-16-77(9)37(75)12-11-30-31-19-74(5,6)17-18-79(31,38(86)20-78(30,77)10)73(105)122-71-63(61(57(28(3)109-71)110-29(4)84)119-68-52(99)47(94)43(90)34(22-81)112-68)121-70-55(102)59(117-67-51(98)46(93)42(89)33(21-80)111-67)56(27(2)108-70)115-65-49(96)41(88)32(85)24-106-65/h11,25-28,31-63,65-72,80-82,85-102H,12-24H2,1-10H3,(H,103,104)

InChI Key

JOBJJOSSDRZNJO-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	-5.7	ChemAxon
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	41	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	670.25 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	393.68 m³·mol⁻¹	ChemAxon
Polarizability	176.37 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

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

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General References

Showing NP-Card for Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (NP0336336)

MOL for NP0336336 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D MOL for NP0336336 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D SDF for NP0336336 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D-SDF for NP0336336 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

PDB for NP0336336 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D PDB for NP0336336 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

SMILES for NP0336336 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

INCHI for NP0336336 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

Structure for NP0336336 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D Structure for NP0336336 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-[xylosyl-(1->4)]-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)