NP-MRD: Showing NP-Card for 29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide] (NP0337498)

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Record Information

Version

2.0

Created at

2024-09-11 11:07:16 UTC

Updated at

2024-09-11 11:07:16 UTC

NP-MRD ID

NP0337498

Secondary Accession Numbers

None

Natural Product Identification

Common Name

29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide]

Description

29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide] 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 29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262313392D          

 98108  0  0  0  0            999 V2000
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M  END


  Mrv2104 05262313392D          

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   -4.5467   -4.1267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4652   -5.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0977   -4.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6279   -5.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5665   -7.4497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -6.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0771   -6.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0586   -5.4685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2017   -6.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -6.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3836   -6.3154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0337498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(CCC6(C)CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3(C)C)C(O)=O)OC2CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C66H106O32/c1-24-34(70)38(74)44(80)54(87-24)93-48-30(23-69)91-57(52(47(48)83)96-55-45(81)39(75)35(71)25(2)88-55)97-51-43(79)42(78)49(53(84)85)94-59(51)92-33-13-14-64(7)31(61(33,3)4)12-15-66(9)32(64)11-10-26-27-20-63(6,17-16-62(27,5)18-19-65(26,66)8)60(86)98-58-50(41(77)37(73)29(22-68)90-58)95-56-46(82)40(76)36(72)28(21-67)89-56/h10,24-25,27-52,54-59,67-83H,11-23H2,1-9H3,(H,84,85)

> <INCHI_KEY>
IGTFYSDYGNVEHK-UHFFFAOYNA-N

> <FORMULA>
C66H106O32

> <MOLECULAR_WEIGHT>
1411.542

> <EXACT_MASS>
1410.666721253

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
204

> <JCHEM_AVERAGE_POLARIZABILITY>
144.50925880047296

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
18

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[11-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-2.113318417000003

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.808354807316276

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.36464581314294

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6923793772931295

> <JCHEM_POLAR_SURFACE_AREA>
509.0400000000002

> <JCHEM_REFRACTIVITY>
324.90219999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
6-{[11-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-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       6.580  -0.543   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.248   0.227   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.248   1.767   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.580   2.537   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.915   1.767   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.247   2.537   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.247   4.077   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.581   4.847   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.572   6.027   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.580  -2.083   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.248  -2.853   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.914  -2.083   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.914  -0.543   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.914   0.997   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.916   4.077   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.916   2.537   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.581   1.767   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.916   0.997   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.077   5.760   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.591   6.027   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.120   7.475   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.129   8.655   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.612   8.386   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.086   6.941   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       5.569   6.671   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.043   5.227   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.031   4.046   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.581   0.227   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.247  -0.543   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.915   0.227   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.915  -1.313   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.579   0.227   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.247  -0.543   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.247  -2.083   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -0.087  -2.853   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.419  -2.083   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.754  -2.853   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.754  -4.392   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.191  -5.221   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.088  -6.702   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.207  -7.385   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -1.858  -9.356   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.411  -9.885   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.767  -8.894   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.591  -4.031   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.579  -2.853   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       3.570  -4.031   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       9.655  10.100   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       8.667  11.281   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.193  12.728   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.202  13.906   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.159  12.192   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       7.150  11.014   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       6.621   9.566   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.107   9.300   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.578   7.852   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.062   7.585   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.074   8.763   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       2.600  10.210   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       1.019   5.871   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       2.536   6.138   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       3.526   4.957   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       3.000   3.512   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -1.419  -0.543   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -2.754   0.227   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -2.754   1.767   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      -1.419   2.537   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -4.088   2.537   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -5.420   0.227   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      -4.088  -0.543   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -4.088  -2.083   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -5.420  -2.853   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      -5.420  -4.392   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      -6.755  -5.162   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -8.089  -4.392   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -9.422  -5.162   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0      -5.420  -9.012   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -5.420  -7.472   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -6.755  -6.702   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      -8.487  -7.703   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      -8.757  -9.217   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -10.202  -9.746   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0     -11.382  -8.755   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      -3.039 -10.347   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      -2.772 -11.863   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      -3.950 -12.854   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0      -1.057 -13.906   0.000  0.00  0.00           O+0
HETATM   88  C   UNK     0      -1.324 -12.389   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -0.144 -11.401   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0       1.304 -11.927   0.000  0.00  0.00           O+0
HETATM   91  O   UNK     0      -7.576 -10.208   0.000  0.00  0.00           O+0
HETATM   92  C   UNK     0      -7.843 -11.725   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -6.665 -12.715   0.000  0.00  0.00           C+0
HETATM   94  O   UNK     0      -9.558 -13.768   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0      -9.291 -12.251   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -10.471 -11.260   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0     -11.916 -11.789   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0       7.350  -1.877   0.000  0.00  0.00           C+0
CONECT    1    2   10   30   98                                             
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   30                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   15   20                                             
CONECT    9    8                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   46                                                  
CONECT   13    2   12   14   32                                             
CONECT   14   13                                                            
CONECT   15    8   16                                                       
CONECT   16   15   17                                                       
CONECT   17    6   16   18   28                                             
CONECT   18   17                                                            
CONECT   19   20                                                            
CONECT   20    8   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   48                                                  
CONECT   23   22   24   54                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   56                                                  
CONECT   26   25   27   62                                                  
CONECT   27   26                                                            
CONECT   28   17   29                                                       
CONECT   29   28   30                                                       
CONECT   30    1    5   29   31                                             
CONECT   31   30                                                            
CONECT   32   13   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   46                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   64                                                  
CONECT   37   36   38   71                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   73                                                  
CONECT   40   39   41   78                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   84                                                  
CONECT   43   42   44   89                                                  
CONECT   44   43                                                            
CONECT   45   46                                                            
CONECT   46   12   34   45   47                                             
CONECT   47   46                                                            
CONECT   48   22   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   53                                                            
CONECT   53   49   52   54                                                  
CONECT   54   23   53   55                                                  
CONECT   55   54                                                            
CONECT   56   25   57                                                       
CONECT   57   56   58   61                                                  
CONECT   58   57   59                                                       
CONECT   59   58                                                            
CONECT   60   61                                                            
CONECT   61   57   60   62                                                  
CONECT   62   26   61   63                                                  
CONECT   63   62                                                            
CONECT   64   36   65                                                       
CONECT   65   64   66   70                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   70                                                            
CONECT   70   65   69   71                                                  
CONECT   71   37   70   72                                                  
CONECT   72   71                                                            
CONECT   73   39   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76                                                       
CONECT   76   75                                                            
CONECT   77   78                                                            
CONECT   78   40   77   79                                                  
CONECT   79   74   78   80                                                  
CONECT   80   79   81                                                       
CONECT   81   80   82   91                                                  
CONECT   82   81   83   96                                                  
CONECT   83   82                                                            
CONECT   84   42   85                                                       
CONECT   85   84   86   88                                                  
CONECT   86   85                                                            
CONECT   87   88                                                            
CONECT   88   85   87   89                                                  
CONECT   89   43   88   90                                                  
CONECT   90   89                                                            
CONECT   91   81   92                                                       
CONECT   92   91   93   95                                                  
CONECT   93   92                                                            
CONECT   94   95                                                            
CONECT   95   92   94   96                                                  
CONECT   96   82   95   97                                                  
CONECT   97   96                                                            
CONECT   98    1                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  216    0
END

View in JSmol

Synonyms

Value	Source
29-[Glucosyl-(1->2)-glucosyl]katonate 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide]	Generator

Chemical Formula

C₆₆H₁₀₆O₃₂

Average Mass

1411.5420 Da

Monoisotopic Mass

1410.66672 Da

IUPAC Name

6-{[11-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

6-{[11-({[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}carbonyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[4-hydroxy-6-(hydroxymethyl)-3,5-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1OC(OC2C(O)C(OC3OC(C)C(O)C(O)C3O)C(OC3C(O)C(O)C(OC3OC3CCC4(C)C(CCC5(C)C4CC=C4C6CC(C)(CCC6(C)CCC54C)C(=O)OC4OC(CO)C(O)C(O)C4OC4OC(CO)C(O)C(O)C4O)C3(C)C)C(O)=O)OC2CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C66H106O32/c1-24-34(70)38(74)44(80)54(87-24)93-48-30(23-69)91-57(52(47(48)83)96-55-45(81)39(75)35(71)25(2)88-55)97-51-43(79)42(78)49(53(84)85)94-59(51)92-33-13-14-64(7)31(61(33,3)4)12-15-66(9)32(64)11-10-26-27-20-63(6,17-16-62(27,5)18-19-65(26,66)8)60(86)98-58-50(41(77)37(73)29(22-68)90-58)95-56-46(82)40(76)36(72)28(21-67)89-56/h10,24-25,27-52,54-59,67-83H,11-23H2,1-9H3,(H,84,85)

InChI Key

IGTFYSDYGNVEHK-UHFFFAOYNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Substituents

Triterpene saponin
Triterpenoid
Oligosaccharide
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Dicarboxylic acid or derivatives
Fatty acyl
Hydroxy acid
Pyran
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid
Acetal
Carboxylic acid derivative
Polyol
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-2.1	ChemAxon
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	31	ChemAxon
Hydrogen Donor Count	18	ChemAxon
Polar Surface Area	509.04 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	324.9 m³·mol⁻¹	ChemAxon
Polarizability	144.51 Å³	ChemAxon
Number of Rings	11	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 29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide] (NP0337498)

MOL for NP0337498 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])

3D MOL for NP0337498 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])

3D SDF for NP0337498 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])

3D-SDF for NP0337498 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])

PDB for NP0337498 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])

3D PDB for NP0337498 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])

SMILES for NP0337498 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])

INCHI for NP0337498 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])

Structure for NP0337498 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])

3D Structure for NP0337498 (29-[Glucosyl-(1->2)-glucosyl]katonic acid 3-[rhamnosyl-(1->2)[rhamnosyl-(1->4)]-glucosyl-(1->2)-glucuronide])