NP-MRD: Showing NP-Card for Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (NP0335212)

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Record Information

Version

2.0

Created at

2024-09-11 00:34:23 UTC

Updated at

2024-09-11 00:34:23 UTC

NP-MRD ID

NP0335212

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)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262303062D          

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M  END


  Mrv2104 05262303062D          

113124  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0335212

> <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(O)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/C74H116O39/c1-25-38(81)43(86)47(90)61(99-25)108-55-51(94)56(60(96)97)109-67(58(55)111-64-50(93)46(89)42(85)33(23-77)105-64)106-37-14-15-70(7)34(71(37,8)24-78)13-16-72(9)35(70)12-11-29-30-19-69(5,6)17-18-74(30,36(80)20-73(29,72)10)68(98)113-66-59(57(53(27(3)101-66)102-28(4)79)110-63-49(92)45(88)41(84)32(22-76)104-63)112-65-52(95)54(39(82)26(2)100-65)107-62-48(91)44(87)40(83)31(21-75)103-62/h11,24-27,30-59,61-67,75-77,80-95H,12-23H2,1-10H3,(H,96,97)

> <INCHI_KEY>
KPVWVXXXAFTINI-UHFFFAOYNA-N

> <FORMULA>
C74H116O39

> <MOLECULAR_WEIGHT>
1629.703

> <EXACT_MASS>
1628.709373915

> <JCHEM_ACCEPTOR_COUNT>
37

> <JCHEM_ATOM_COUNT>
229

> <JCHEM_AVERAGE_POLARIZABILITY>
162.53002030750488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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>
-4.5938534060000045

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
12

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.656473048824763

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3198883179121492

> <JCHEM_PKA_STRONGEST_BASIC>
-3.739145227604952

> <JCHEM_POLAR_SURFACE_AREA>
611.3300000000004

> <JCHEM_REFRACTIVITY>
367.2305999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[8a-({[5-(acetyloxy)-3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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      -5.051   1.357   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.620   3.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.955  -3.263   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.399  -4.199   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.630   5.616   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      14.610   5.616   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.952   0.587   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.608  -4.443   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.637   0.582   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.953  -1.723   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.619   2.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.285   1.357   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.285  -3.263   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.284  -0.953   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.618  -0.183   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.619  -2.493   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.954   3.667   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.954   2.127   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.286   3.667   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.286  -0.953   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.957   7.517   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.290  -3.263   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.384  -9.423   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.628  -4.443   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.051  -0.183   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.956   3.667   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.955  -1.723   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      21.622  -3.263   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.953   1.357   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.286   2.127   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.623   8.287   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      24.290  -1.723   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.384  -7.883   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.952  -2.493   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.285  -0.183   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.620  -0.183   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.284  -2.493   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.385  -0.953   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      22.956   5.207   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      25.623   9.827   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      25.623  -0.953   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.718  -7.113   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.385  -2.493   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.290  10.597   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.623   0.587   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.718  -5.573   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.051  -3.263   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      22.956   9.827   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      24.290   1.357   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.384  -4.803   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.050  -0.953   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      20.289   5.207   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      20.289  -0.953   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      21.622   5.977   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.050  -2.493   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       0.283  -0.183   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.289   0.587   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       0.283  -3.263   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      18.955   1.357   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.283   1.357   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -3.718  -2.493   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      22.956   8.287   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      22.956   0.587   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -1.050  -5.573   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      20.288   3.667   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      17.621   0.587   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       1.617  -2.493   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      14.954   0.587   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      13.620   4.437   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.952  -0.953   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.618  -3.263   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.619  -0.953   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      10.953  -0.183   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      13.620   1.357   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      28.291   8.287   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0      25.623  -4.033   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -1.050 -10.193   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       5.155  -5.890   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      22.956  -4.033   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      14.247  -1.590   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      -7.719  -0.183   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      24.289   5.977   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      26.957  10.597   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      26.957  -1.723   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -5.051  -7.883   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      -7.719  -3.263   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      24.290  12.137   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      26.957   1.357   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -5.051  -4.803   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0      -5.957  -4.509   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      21.622  10.597   0.000  0.00  0.00           O+0
HETATM   92  O   UNK     0      24.290   2.897   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0      -3.289  -3.557   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0      -2.384  -0.183   0.000  0.00  0.00           O+0
HETATM   95  O   UNK     0      18.955   5.977   0.000  0.00  0.00           O+0
HETATM   96  O   UNK     0      -1.050   2.127   0.000  0.00  0.00           O+0
HETATM   97  O   UNK     0       1.617   2.127   0.000  0.00  0.00           O+0
HETATM   98  O   UNK     0      14.954  -0.953   0.000  0.00  0.00           O+0
HETATM   99  O   UNK     0      -3.718  -0.953   0.000  0.00  0.00           O+0
HETATM  100  O   UNK     0      21.622   2.897   0.000  0.00  0.00           O+0
HETATM  101  O   UNK     0      17.621  -0.953   0.000  0.00  0.00           O+0
HETATM  102  O   UNK     0      21.622  -1.723   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0      24.290   7.517   0.000  0.00  0.00           O+0
HETATM  104  O   UNK     0      22.956  -0.953   0.000  0.00  0.00           O+0
HETATM  105  O   UNK     0      -1.050  -7.113   0.000  0.00  0.00           O+0
HETATM  106  O   UNK     0       2.951  -3.263   0.000  0.00  0.00           O+0
HETATM  107  O   UNK     0      21.622   7.517   0.000  0.00  0.00           O+0
HETATM  108  O   UNK     0      -2.384  -3.263   0.000  0.00  0.00           O+0
HETATM  109  O   UNK     0       1.617  -0.953   0.000  0.00  0.00           O+0
HETATM  110  O   UNK     0      21.622   1.357   0.000  0.00  0.00           O+0
HETATM  111  O   UNK     0       0.283  -4.803   0.000  0.00  0.00           O+0
HETATM  112  O   UNK     0      18.955   2.897   0.000  0.00  0.00           O+0
HETATM  113  O   UNK     0      16.287   1.357   0.000  0.00  0.00           O+0
CONECT    1   25                                                            
CONECT    2   26                                                            
CONECT    3   27                                                            
CONECT    4   28                                                            
CONECT    5   69                                                            
CONECT    6   69                                                            
CONECT    7   70                                                            
CONECT    8   71                                                            
CONECT    9   72                                                            
CONECT   10   73                                                            
CONECT   11   12   29                                                       
CONECT   12   11   35                                                       
CONECT   13   16   34                                                       
CONECT   14   15   37                                                       
CONECT   15   14   70                                                       
CONECT   16   13   72                                                       
CONECT   17   18   69                                                       
CONECT   18   17   74                                                       
CONECT   19   30   69                                                       
CONECT   20   36   73                                                       
CONECT   21   31   75                                                       
CONECT   22   32   76                                                       
CONECT   23   33   77                                                       
CONECT   24   71   78                                                       
CONECT   25    1   38   99                                                  
CONECT   26    2   39  100                                                  
CONECT   27    3   53  101                                                  
CONECT   28    4   79  102                                                  
CONECT   29   11   30   73                                                  
CONECT   30   19   29   74                                                  
CONECT   31   21   40  103                                                  
CONECT   32   22   41  104                                                  
CONECT   33   23   42  105                                                  
CONECT   34   13   70   71                                                  
CONECT   35   12   70   72                                                  
CONECT   36   20   74   80                                                  
CONECT   37   14   71  106                                                  
CONECT   38   25   43   81                                                  
CONECT   39   26   54   82                                                  
CONECT   40   31   44   83                                                  
CONECT   41   32   45   84                                                  
CONECT   42   33   46   85                                                  
CONECT   43   38   47   86                                                  
CONECT   44   40   48   87                                                  
CONECT   45   41   49   88                                                  
CONECT   46   42   50   89                                                  
CONECT   47   43   61   90                                                  
CONECT   48   44   62   91                                                  
CONECT   49   45   63   92                                                  
CONECT   50   46   64   93                                                  
CONECT   51   55   56   94                                                  
CONECT   52   54   65   95                                                  
CONECT   53   27   57  102                                                  
CONECT   54   39   52  107                                                  
CONECT   55   51   58  108                                                  
CONECT   56   51   60  109                                                  
CONECT   57   53   59  110                                                  
CONECT   58   55   67  111                                                  
CONECT   59   57   66  112                                                  
CONECT   60   56   96   97                                                  
CONECT   61   47   99  108                                                  
CONECT   62   48  103  107                                                  
CONECT   63   49  104  110                                                  
CONECT   64   50  105  111                                                  
CONECT   65   52  100  112                                                  
CONECT   66   59  101  113                                                  
CONECT   67   58  106  109                                                  
CONECT   68   74   98  113                                                  
CONECT   69    5    6   17   19                                             
CONECT   70    7   15   34   35                                             
CONECT   71    8   24   34   37                                             
CONECT   72    9   16   35   73                                             
CONECT   73   10   20   29   72                                             
CONECT   74   18   30   36   68                                             
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   28                                                            
CONECT   80   36                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   40                                                            
CONECT   84   41                                                            
CONECT   85   42                                                            
CONECT   86   43                                                            
CONECT   87   44                                                            
CONECT   88   45                                                            
CONECT   89   46                                                            
CONECT   90   47                                                            
CONECT   91   48                                                            
CONECT   92   49                                                            
CONECT   93   50                                                            
CONECT   94   51                                                            
CONECT   95   52                                                            
CONECT   96   60                                                            
CONECT   97   60                                                            
CONECT   98   68                                                            
CONECT   99   25   61                                                       
CONECT  100   26   65                                                       
CONECT  101   27   66                                                       
CONECT  102   28   53                                                       
CONECT  103   31   62                                                       
CONECT  104   32   63                                                       
CONECT  105   33   64                                                       
CONECT  106   37   67                                                       
CONECT  107   54   62                                                       
CONECT  108   55   61                                                       
CONECT  109   56   67                                                       
CONECT  110   57   63                                                       
CONECT  111   58   64                                                       
CONECT  112   59   65                                                       
CONECT  113   66   68                                                       
MASTER        0    0    0    0    0    0    0    0  113    0  248    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₄H₁₁₆O₃₉

Average Mass

1629.7030 Da

Monoisotopic Mass

1628.70937 Da

IUPAC Name

6-{[8a-({[5-(acetyloxy)-3-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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-[(3,5-dihydroxy-6-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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(O)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/C74H116O39/c1-25-38(81)43(86)47(90)61(99-25)108-55-51(94)56(60(96)97)109-67(58(55)111-64-50(93)46(89)42(85)33(23-77)105-64)106-37-14-15-70(7)34(71(37,8)24-78)13-16-72(9)35(70)12-11-29-30-19-69(5,6)17-18-74(30,36(80)20-73(29,72)10)68(98)113-66-59(57(53(27(3)101-66)102-28(4)79)110-63-49(92)45(88)41(84)32(22-76)104-63)112-65-52(95)54(39(82)26(2)100-65)107-62-48(91)44(87)40(83)31(21-75)103-62/h11,24-27,30-59,61-67,75-77,80-95H,12-23H2,1-10H3,(H,96,97)

InChI Key

KPVWVXXXAFTINI-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	-4.6	ChemAxon
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	37	ChemAxon
Hydrogen Donor Count	20	ChemAxon
Polar Surface Area	611.33 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	367.23 m³·mol⁻¹	ChemAxon
Polarizability	162.53 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

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)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester (NP0335212)

MOL for NP0335212 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D MOL for NP0335212 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D SDF for NP0335212 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D-SDF for NP0335212 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

PDB for NP0335212 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D PDB for NP0335212 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

SMILES for NP0335212 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

INCHI for NP0335212 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

Structure for NP0335212 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)

3D Structure for NP0335212 (Quillaic acid 3-[galactosyl-(1->2)-[rhamnosyl-(1->3)]-glucuronide] 28-[glucosyl-(1->3)-[glucosyl-(1->3)-rhamnosyl-(1->2)]-4-acetyl-fucosyl] ester)