NP-MRD: Showing NP-Card for 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] (NP0336060)

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Record Information

Version

2.0

Created at

2024-09-11 04:33:16 UTC

Updated at

2024-09-11 04:33:16 UTC

NP-MRD ID

NP0336060

Secondary Accession Numbers

None

Natural Product Identification

Common Name

28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide]

Description

28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(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 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262307052D          

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  Mrv2104 05262307052D          

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M  END
> <DATABASE_ID>
NP0336060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC1C(C)OC(OC(=O)C23CCC(C)(CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C2(C)CC3)C(=O)OC)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C66H104O31/c1-11-26(2)53(83)92-47-28(4)88-58(51(96-54-44(78)39(73)36(70)27(3)87-54)50(47)95-56-46(80)41(75)38(72)32(24-68)90-56)97-60(85)66-20-18-61(5,59(84)86-10)22-30(66)29-12-13-34-62(6)16-15-35(63(7,25-69)33(62)14-17-65(34,9)64(29,8)19-21-66)91-57-49(43(77)42(76)48(93-57)52(81)82)94-55-45(79)40(74)37(71)31(23-67)89-55/h12,26-28,30-51,54-58,67-80H,11,13-25H2,1-10H3,(H,81,82)

> <INCHI_KEY>
BMXDKWQTQUHZDL-UHFFFAOYNA-N

> <FORMULA>
C66H104O31

> <MOLECULAR_WEIGHT>
1393.527

> <EXACT_MASS>
1392.656156569

> <JCHEM_ACCEPTOR_COUNT>
28

> <JCHEM_ATOM_COUNT>
201

> <JCHEM_AVERAGE_POLARIZABILITY>
144.7489808079826

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-0.1564510723333376

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.81042217858205

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3639410294791863

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428984207

> <JCHEM_POLAR_SURFACE_AREA>
482.4900000000001

> <JCHEM_REFRACTIVITY>
323.70379999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dihydroxy-6-{[4-(hydroxymethyl)-11-(methoxycarbonyl)-4,6a,6b,11,14b-pentamethyl-8a-[({6-methyl-5-[(2-methylbutanoyl)oxy]-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl}oxy)carbonyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)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      -1.767  -2.673   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.767  -1.133   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.432  -1.903   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.900  -1.133   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.900   0.407   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.234   1.177   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.234   2.717   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.900   3.487   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.088   4.668   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.432   2.717   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.432   1.177   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.767   0.407   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.102   1.177   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.434   0.407   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.434  -1.133   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.102  -1.903   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.102  -3.443   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.434  -4.213   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.769  -3.443   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.769  -1.903   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.769  -0.363   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -7.101  -1.133   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.436  -1.903   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.436  -3.443   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -9.770  -4.213   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -11.102  -3.443   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0     -12.437  -4.213   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0     -13.772  -3.443   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -13.772  -1.903   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0     -15.104  -1.133   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -9.770  -1.133   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -11.102  -1.903   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.437  -1.133   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -12.437   0.407   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -7.565  -6.842   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.091  -5.394   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -7.101  -4.213   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.113  -5.394   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       3.407   4.398   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.890   4.668   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.364   6.113   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.234  -1.903   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.234  -0.363   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.566   0.407   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -16.439  -3.443   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -15.104  -4.213   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0     -15.104  -5.753   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.901  -0.363   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.236   0.407   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       7.568  -0.363   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       7.568  -1.903   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.236  -2.673   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.901  -1.903   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       6.236  -4.213   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       8.903  -2.673   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       9.303   0.638   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       6.236   1.947   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -9.770   0.407   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0     -11.102   1.177   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0     -11.102   2.717   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -9.770   3.487   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.436   2.717   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -8.436   1.177   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -12.437   3.487   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -12.437   5.027   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -9.770   5.027   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -7.101   3.487   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -7.101   0.407   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       8.903  -4.213   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       7.568  -4.983   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      10.237  -4.983   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      10.237  -6.523   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      11.185  -0.048   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      12.363   0.943   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      13.810   0.407   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      14.077  -1.100   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      12.899  -2.090   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      11.451  -1.564   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      14.991   1.405   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      16.439   0.879   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      15.525  -1.628   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      13.166  -3.608   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      11.570  -7.293   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      10.271  -2.552   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       7.568   2.717   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       7.568   4.257   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       8.903   5.027   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      10.237   4.257   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      10.237   2.717   0.000  0.00  0.00           C+0
HETATM   90  O   UNK     0       8.903   1.947   0.000  0.00  0.00           O+0
HETATM   91  C   UNK     0      11.570   1.947   0.000  0.00  0.00           C+0
HETATM   92  O   UNK     0      11.570   5.027   0.000  0.00  0.00           O+0
HETATM   93  O   UNK     0       8.903   6.567   0.000  0.00  0.00           O+0
HETATM   94  O   UNK     0       6.236   5.027   0.000  0.00  0.00           O+0
HETATM   95  C   UNK     0       2.352   7.293   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0      11.570  -4.213   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0      -2.332  -3.238   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   12   16                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11   43                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   40                                             
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11    5   10   12                                                  
CONECT   12    2   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16    2   15   17   97                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   15   19   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   37                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   46                                                  
CONECT   29   28   30   33                                                  
CONECT   30   29                                                            
CONECT   31   32   58                                                       
CONECT   32   26   31   33                                                  
CONECT   33   29   32   34                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   35   37                                                       
CONECT   37   19   24   36   38                                             
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40    8   39   41                                                  
CONECT   41   40   95                                                       
CONECT   42   43                                                            
CONECT   43    5   42   44                                                  
CONECT   44   43   48                                                       
CONECT   45   46                                                            
CONECT   46   28   45   47                                                  
CONECT   47   46                                                            
CONECT   48   44   49   53                                                  
CONECT   49   48   50   57                                                  
CONECT   50   49   51   56                                                  
CONECT   51   50   52   55                                                  
CONECT   52   51   53   54                                                  
CONECT   53   48   52                                                       
CONECT   54   52                                                            
CONECT   55   51   69                                                       
CONECT   56   50   73                                                       
CONECT   57   49   85                                                       
CONECT   58   31   59   63                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   64                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63   67                                                  
CONECT   63   58   62   68                                                  
CONECT   64   60   65                                                       
CONECT   65   64                                                            
CONECT   66   61                                                            
CONECT   67   62                                                            
CONECT   68   63                                                            
CONECT   69   55   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   72   96                                                  
CONECT   72   71   83                                                       
CONECT   73   56   74   78                                                  
CONECT   74   73   75                                                       
CONECT   75   74   76   79                                                  
CONECT   76   75   77   81                                                  
CONECT   77   76   78   82                                                  
CONECT   78   73   77   84                                                  
CONECT   79   75   80                                                       
CONECT   80   79                                                            
CONECT   81   76                                                            
CONECT   82   77                                                            
CONECT   83   72                                                            
CONECT   84   78                                                            
CONECT   85   57   86   90                                                  
CONECT   86   85   87   94                                                  
CONECT   87   86   88   93                                                  
CONECT   88   87   89   92                                                  
CONECT   89   88   90   91                                                  
CONECT   90   85   89                                                       
CONECT   91   89                                                            
CONECT   92   88                                                            
CONECT   93   87                                                            
CONECT   94   86                                                            
CONECT   95   41                                                            
CONECT   96   71                                                            
CONECT   97   16                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  212    0
END

View in JSmol

Synonyms

Value	Source
28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioic acid 3-[galactosyl-(1->2)-glucuronide]	Generator

Chemical Formula

C₆₆H₁₀₄O₃₁

Average Mass

1393.5270 Da

Monoisotopic Mass

1392.65616 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC1C(C)OC(OC(=O)C23CCC(C)(CC2C2=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OC(CO)C(O)C(O)C6O)C(O)=O)C(C)(CO)C5CCC4(C)C2(C)CC3)C(=O)OC)C(OC2OC(C)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C66H104O31/c1-11-26(2)53(83)92-47-28(4)88-58(51(96-54-44(78)39(73)36(70)27(3)87-54)50(47)95-56-46(80)41(75)38(72)32(24-68)90-56)97-60(85)66-20-18-61(5,59(84)86-10)22-30(66)29-12-13-34-62(6)16-15-35(63(7,25-69)33(62)14-17-65(34,9)64(29,8)19-21-66)91-57-49(43(77)42(76)48(93-57)52(81)82)94-55-45(79)40(74)37(71)31(23-67)89-55/h12,26-28,30-51,54-58,67-80H,11,13-25H2,1-10H3,(H,81,82)

InChI Key

BMXDKWQTQUHZDL-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
Steroid
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acid ester
Pyran
Oxane
Fatty acyl
Hydroxy acid
Methyl ester
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Acetal
Oxacycle
Organooxygen compound
Carbonyl group
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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	-0.16	ChemAxon
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	28	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	482.49 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	323.7 m³·mol⁻¹	ChemAxon
Polarizability	144.75 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 28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide] (NP0336060)

MOL for NP0336060 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

3D MOL for NP0336060 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

3D SDF for NP0336060 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

3D-SDF for NP0336060 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

PDB for NP0336060 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

3D PDB for NP0336060 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

SMILES for NP0336060 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

INCHI for NP0336060 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

Structure for NP0336060 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])

3D Structure for NP0336060 (28-[Rhamnosyl-(1->2)-[b-D-glucosyl-(1->3)]-[2R-methylbutanoyl-(->4)]-fucosyl]-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-dioate 3-[galactosyl-(1->2)-glucuronide])