NP-MRD: Showing NP-Card for beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate (NP0340116)

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Record Information

Version

2.0

Created at

2024-09-12 01:36:17 UTC

Updated at

2024-09-12 01:36:17 UTC

NP-MRD ID

NP0340116

Secondary Accession Numbers

None

Natural Product Identification

Common Name

beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate

Description

Based on a literature review very few articles have been published on beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272304082D          

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M  END


  Mrv2104 05272304082D          

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   -4.7321   -5.1742    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0175   -4.7618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0175   -3.9366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3031   -5.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7321   -5.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031   -3.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1610   -5.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8755   -4.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5898   -5.1742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5899   -5.9990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.3043   -6.4115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0186   -5.9991    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.0188   -5.1741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.3043   -4.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7331   -4.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4474   -5.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7330   -6.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8755   -6.4115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 10 25  1  6  0  0  0
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 81 86  1  0  0  0  0
 79 80  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0340116

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C59H96O27/c1-54(2)14-16-59(53(76)86-51-46(75)41(70)37(66)29(82-51)23-79-49-44(73)39(68)35(64)27(19-60)80-49)17-15-57(6)24(25(59)18-54)8-9-32-56(5)12-11-33(55(3,4)31(56)10-13-58(32,57)7)84-52-47(85-50-45(74)40(69)36(65)28(20-61)81-50)42(71)38(67)30(83-52)22-78-48-43(72)34(63)26(62)21-77-48/h8,25-52,60-75H,9-23H2,1-7H3/t25-,26+,27-,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48+,49-,50+,51+,52+,56+,57-,58-,59+/s2

> <INCHI_KEY>
JPNLVTCHCCRENP-WRLUYFOWNA-N

> <FORMULA>
C59H96O27

> <MOLECULAR_WEIGHT>
1237.39

> <EXACT_MASS>
1236.613897831

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
129.8134760412142

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <JCHEM_LOGP>
-2.126242300666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.082295721687254

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.672567786217467

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786130721304944

> <JCHEM_POLAR_SURFACE_AREA>
433.0500000000001

> <JCHEM_REFRACTIVITY>
289.7464

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -8.833  -0.418   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.167  -2.729   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.833  -3.498   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.500  -2.729   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.500  -1.188   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.166  -3.499   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.832  -2.728   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.832  -1.188   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.166  -0.418   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.498  -0.418   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.499   1.122   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.832   1.892   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.166   1.121   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.164  -1.188   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.831   1.122   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.165   1.892   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.502   3.432   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.831   4.202   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.165   3.432   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.831  -0.418   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.167  -1.188   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.566   0.299   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.655  -1.587   0.000  0.00  0.00           C+0
HETATM   24  H   UNK     0      -7.500   0.351   0.000  0.00  0.00           H+0
HETATM   25  C   UNK     0      -3.498  -1.958   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.165   0.352   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.836   4.202   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -7.500  -4.269   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.832   0.351   0.000  0.00  0.00           C+0
HETATM   30  H   UNK     0      -3.499   2.662   0.000  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.831   2.662   0.000  0.00  0.00           H+0
HETATM   32  O   UNK     0      -6.166  -5.039   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.503   1.892   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.901   0.405   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.990   2.291   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.169   3.433   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       3.169   1.893   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       4.503   1.123   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.837   1.893   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.837   3.433   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.503   4.203   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       7.170   1.123   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       7.171   4.203   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.503  -0.417   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       5.837  -1.187   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.837  -2.727   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.503  -3.497   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.503  -5.037   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.837  -5.807   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.171  -5.037   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       7.171  -3.497   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       3.170  -2.727   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       3.170  -5.807   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       5.837  -7.347   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       4.503   5.743   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.169   6.513   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       3.169   8.053   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.835   8.824   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       0.501   8.053   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       0.501   6.513   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.835   5.743   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -0.833   8.824   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -0.833   5.743   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       1.835  10.364   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -2.166   6.513   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       4.503   8.823   0.000  0.00  0.00           O+0
HETATM   67  H   UNK     0       3.169   4.973   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       4.503   7.283   0.000  0.00  0.00           H+0
HETATM   69  O   UNK     0      -8.833  -5.038   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -8.833  -6.578   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0     -10.167  -7.348   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0     -10.167  -8.889   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -8.833  -9.659   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      -7.499  -8.889   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -7.499  -7.348   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -6.166  -9.659   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -8.833 -11.198   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      -6.166  -6.578   0.000  0.00  0.00           O+0
HETATM   79  C   UNK     0     -11.501  -9.659   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0     -12.834  -8.889   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -14.168  -9.659   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -14.168 -11.198   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -15.501 -11.968   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -16.835 -11.198   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0     -16.835  -9.658   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0     -15.501  -8.888   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0     -18.168  -8.889   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0     -19.502  -9.659   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0     -18.168 -11.968   0.000  0.00  0.00           O+0
HETATM   90  O   UNK     0     -12.834 -11.968   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0     -15.501 -13.508   0.000  0.00  0.00           O+0
CONECT    1    5   21                                                       
CONECT    2    3   21                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6   28                                             
CONECT    5    1    4    9   24                                             
CONECT    6    7    4                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   29                                             
CONECT    9    8    5   13                                                  
CONECT   10   11    8   14   25                                             
CONECT   11   10   12   16   30                                             
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
CONECT   14   10   20                                                       
CONECT   15   16   20   31   33                                             
CONECT   16   15   11   19   26                                             
CONECT   17   18   27   33                                                  
CONECT   18   17   19                                                       
CONECT   19   18   16                                                       
CONECT   20   14   15                                                       
CONECT   21   22   23    1    2                                             
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24    5                                                            
CONECT   25   10                                                            
CONECT   26   16                                                            
CONECT   27   17   36                                                       
CONECT   28    4   32   69                                                  
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   15                                                            
CONECT   32   28                                                            
CONECT   33   34   35   17   15                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   27   41   37   67                                             
CONECT   37   38   36                                                       
CONECT   38   39   37   44                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   36   55                                                  
CONECT   42   39                                                            
CONECT   43   40                                                            
CONECT   44   38   45                                                       
CONECT   45   44   46                                                       
CONECT   46   47   51   45                                                  
CONECT   47   48   46   52                                                  
CONECT   48   47   49   53                                                  
CONECT   49   48   50   54                                                  
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
CONECT   52   47                                                            
CONECT   53   48                                                            
CONECT   54   49                                                            
CONECT   55   56   41                                                       
CONECT   56   55   57   61   68                                             
CONECT   57   58   56   66                                                  
CONECT   58   57   59   64                                                  
CONECT   59   58   60   62                                                  
CONECT   60   59   63   61                                                  
CONECT   61   60   56                                                       
CONECT   62   59                                                            
CONECT   63   60   65                                                       
CONECT   64   58                                                            
CONECT   65   63                                                            
CONECT   66   57                                                            
CONECT   67   36                                                            
CONECT   68   56                                                            
CONECT   69   70   28                                                       
CONECT   70   75   71   69                                                  
CONECT   71   72   70                                                       
CONECT   72   73   71   79                                                  
CONECT   73   72   74   77                                                  
CONECT   74   73   75   76                                                  
CONECT   75   74   70   78                                                  
CONECT   76   74                                                            
CONECT   77   73                                                            
CONECT   78   75                                                            
CONECT   79   72   80                                                       
CONECT   80   81   79                                                       
CONECT   81   82   80   86                                                  
CONECT   82   83   81   90                                                  
CONECT   83   82   84   91                                                  
CONECT   84   83   85   89                                                  
CONECT   85   84   87   86                                                  
CONECT   86   85   81                                                       
CONECT   87   85   88                                                       
CONECT   88   87                                                            
CONECT   89   84                                                            
CONECT   90   82                                                            
CONECT   91   83                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  200    0
END

View in JSmol

Synonyms

Value	Source
b-D-Glucopyranosyl(1_2)-b-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[a-L-arabinopyranosyl(1_6)]-b-D-glucopyranosyl}-oleanolate	Generator
b-D-Glucopyranosyl(1_2)-b-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[a-L-arabinopyranosyl(1_6)]-b-D-glucopyranosyl}-oleanolic acid	Generator
beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolic acid	Generator
Β-D-glucopyranosyl(1_2)-β-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[α-L-arabinopyranosyl(1_6)]-β-D-glucopyranosyl}-oleanolate	Generator
Β-D-glucopyranosyl(1_2)-β-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[α-L-arabinopyranosyl(1_6)]-β-D-glucopyranosyl}-oleanolic acid	Generator

Chemical Formula

C₅₉H₉₆O₂₇

Average Mass

1237.3900 Da

Monoisotopic Mass

1236.61390 Da

IUPAC Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bR)-10-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-({[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO[C@@H]3OC[C@H](O)[C@H](O)[C@H]3O)O[C@@]2([H])O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)C2(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1/C59H96O27/c1-54(2)14-16-59(53(76)86-51-46(75)41(70)37(66)29(82-51)23-79-49-44(73)39(68)35(64)27(19-60)80-49)17-15-57(6)24(25(59)18-54)8-9-32-56(5)12-11-33(55(3,4)31(56)10-13-58(32,57)7)84-52-47(85-50-45(74)40(69)36(65)28(20-61)81-50)42(71)38(67)30(83-52)22-78-48-43(72)34(63)26(62)21-77-48/h8,25-52,60-75H,9-23H2,1-7H3/t25-,26+,27-,28-,29-,30-,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,47-,48+,49-,50+,51+,52+,56+,57-,58-,59+/s2

InChI Key

JPNLVTCHCCRENP-WRLUYFOWNA-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
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Fatty acyl
Oxane
Secondary alcohol
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Carbonyl group
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	-2.1	ChemAxon
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	433.05 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	289.75 m³·mol⁻¹	ChemAxon
Polarizability	129.81 Å³	ChemAxon
Number of Rings	10	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 beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate (NP0340116)

MOL for NP0340116 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)

3D MOL for NP0340116 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)

3D SDF for NP0340116 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)

3D-SDF for NP0340116 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)

PDB for NP0340116 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)

3D PDB for NP0340116 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)

SMILES for NP0340116 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)

INCHI for NP0340116 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)

Structure for NP0340116 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)

3D Structure for NP0340116 (beta-D-Glucopyranosyl(1_2)-beta-D-glucopyranosyl 3-O-{beta-D-glucopyranosyl(1_2)-[alpha-L-arabinopyranosyl(1_6)]-beta-D-glucopyranosyl}-oleanolate)