NP-MRD: Showing NP-Card for 28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside] (NP0335464)

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Record Information

Version

2.0

Created at

2024-09-11 01:43:46 UTC

Updated at

2024-09-11 01:43:47 UTC

NP-MRD ID

NP0335464

Secondary Accession Numbers

None

Natural Product Identification

Common Name

28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside]

Description

28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside] 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-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside].

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262304162D          

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M  END


  Mrv2104 05262304162D          

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    7.0897    2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8047    2.2530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3425   -3.5206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396    2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0546    3.0780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 49  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 45  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 16 65  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 27 34  1  0  0  0  0
 28 29  1  0  0  0  0
 28 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 78  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 53  1  0  0  0  0
 38 39  1  0  0  0  0
 39 52  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 66  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 58  1  0  0  0  0
 56 57  1  0  0  0  0
 56 63  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 62  1  0  0  0  0
 60 77  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 66 67  1  0  0  0  0
 66 71  1  0  0  0  0
 67 68  1  0  0  0  0
 67 72  1  0  0  0  0
 68 69  1  0  0  0  0
 68 73  1  0  0  0  0
 69 70  1  0  0  0  0
 69 74  1  0  0  0  0
 70 71  1  0  0  0  0
 70 75  1  0  0  0  0
 75 76  1  0  0  0  0
 78 79  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335464

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-39(67)36(64)33(61)27(19-56)74-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)76-46-42(37(65)34(62)28(20-57)75-46)78-43-40(68)41(25(59)21-72-43)77-44-38(66)35(63)32(60)26(18-55)73-44/h7,24-46,55-68H,8-22H2,1-6H3

> <INCHI_KEY>
AYZUQIMPXXZWAI-UHFFFAOYNA-N

> <FORMULA>
C54H86O25

> <MOLECULAR_WEIGHT>
1135.257

> <EXACT_MASS>
1134.545818269

> <JCHEM_ACCEPTOR_COUNT>
23

> <JCHEM_ATOM_COUNT>
165

> <JCHEM_AVERAGE_POLARIZABILITY>
119.02069253580999

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-({3-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate

> <JCHEM_LOGP>
-2.2985911566666655

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.174777047810188

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.746729294389517

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648397751546543

> <JCHEM_POLAR_SURFACE_AREA>
400.43000000000006

> <JCHEM_REFRACTIVITY>
265.5941000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-({3-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate

> <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       2.567   1.896   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.567   3.436   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.901   2.665   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.236   3.436   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.236   4.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.568   5.746   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.568   7.286   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.236   8.056   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.245   9.236   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.901   7.286   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.901   5.746   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.567   4.976   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.235   5.746   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.100   4.976   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.100   3.436   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.235   2.665   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.235   1.125   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.100   0.355   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.432   1.125   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.432   2.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.432   4.206   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.767   3.436   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.102   2.665   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.102   1.125   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.434   0.355   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -6.769   1.125   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.101   0.355   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.435   1.125   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -10.770   0.355   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -6.769   2.665   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.101   3.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.435   2.665   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.770   3.436   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -8.101  -1.184   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.435  -1.955   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.435  -3.495   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -8.101  -4.265   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0     -10.770  -1.184   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -12.102  -1.955   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.229  -2.270   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -3.758  -0.825   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.767   0.355   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.776  -0.825   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.741   8.967   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       6.224   9.236   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       5.698  10.681   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.689  11.862   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.568   2.665   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       6.568   4.206   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       7.903   4.976   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0     -13.437  -4.265   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -12.102  -3.495   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -10.770  -4.265   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0     -10.771  -5.805   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -12.105  -6.574   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -12.105  -8.114   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -10.772  -8.885   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0     -13.438  -5.803   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -14.772  -6.573   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -16.105  -5.802   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0     -16.107  -8.882   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -14.773  -8.113   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0     -13.439  -8.883   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0     -13.440 -10.423   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       1.227   4.213   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.238   4.206   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       9.238   2.665   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      10.570   1.896   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      11.899   2.665   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      11.899   4.206   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0      10.570   4.976   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       7.903   1.896   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      10.570   0.355   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      13.234   1.896   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      13.234   4.976   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      14.569   4.206   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0     -17.439  -6.572   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -8.101   4.976   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      -9.435   5.746   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   12   16                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   11   49                                             
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   45                                             
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   65                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   42                                                  
CONECT   20   15   19   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   30                                                  
CONECT   27   26   28   34                                                  
CONECT   28   27   29   32                                                  
CONECT   29   28                                                            
CONECT   30   26   31                                                       
CONECT   31   30   32   78                                                  
CONECT   32   28   31   33                                                  
CONECT   33   32                                                            
CONECT   34   27   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37   53                                                  
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   52                                                       
CONECT   40   41                                                            
CONECT   41   40   42                                                       
CONECT   42   19   24   41   43                                             
CONECT   43   42                                                            
CONECT   44   45                                                            
CONECT   45    8   44   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   49                                                            
CONECT   49    5   48   50                                                  
CONECT   50   49   66                                                       
CONECT   51   52                                                            
CONECT   52   39   51   53                                                  
CONECT   53   36   52   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   58                                                  
CONECT   56   55   57   63                                                  
CONECT   57   56                                                            
CONECT   58   55   59                                                       
CONECT   59   58   60   62                                                  
CONECT   60   59   77                                                       
CONECT   61   62                                                            
CONECT   62   59   61   63                                                  
CONECT   63   56   62   64                                                  
CONECT   64   63                                                            
CONECT   65   16                                                            
CONECT   66   50   67   71                                                  
CONECT   67   66   68   72                                                  
CONECT   68   67   69   73                                                  
CONECT   69   68   70   74                                                  
CONECT   70   69   71   75                                                  
CONECT   71   66   70                                                       
CONECT   72   67                                                            
CONECT   73   68                                                            
CONECT   74   69                                                            
CONECT   75   70   76                                                       
CONECT   76   75                                                            
CONECT   77   60                                                            
CONECT   78   31   79                                                       
CONECT   79   78                                                            
MASTER        0    0    0    0    0    0    0    0   79    0  174    0
END

View in JSmol

Synonyms

Value	Source
28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diic acid 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside]	Generator

Chemical Formula

C₅₄H₈₆O₂₅

Average Mass

1135.2570 Da

Monoisotopic Mass

1134.54582 Da

IUPAC Name

2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-({3-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2,4a-dicarboxylate

Traditional Name

2-methyl 4a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-({3-[(3,5-dihydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl}oxy)-9-(hydroxymethyl)-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-2,4a-dicarboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1(C)CCC2(CCC3(C)C(=CCC4C5(C)CCC(OC6OC(CO)C(O)C(O)C6OC6OCC(O)C(OC7OC(CO)C(O)C(O)C7O)C6O)C(C)(CO)C5CCC34C)C2C1)C(=O)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C54H86O25/c1-49(47(69)71-6)13-15-54(48(70)79-45-39(67)36(64)33(61)27(19-56)74-45)16-14-52(4)23(24(54)17-49)7-8-30-50(2)11-10-31(51(3,22-58)29(50)9-12-53(30,52)5)76-46-42(37(65)34(62)28(20-57)75-46)78-43-40(68)41(25(59)21-72-43)77-44-38(66)35(63)32(60)26(18-55)73-44/h7,24-46,55-68H,8-22H2,1-6H3

InChI Key

AYZUQIMPXXZWAI-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
Steroid
Fatty acyl glycoside
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Methyl ester
Carboxylic acid ester
Secondary alcohol
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen 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	-2.3	ChemAxon
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	23	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	400.43 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	265.59 m³·mol⁻¹	ChemAxon
Polarizability	119.02 Å³	ChemAxon
Number of Rings	9	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

Showing NP-Card for 28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside] (NP0335464)

MOL for NP0335464 (28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside])

3D MOL for NP0335464 (28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside])

3D SDF for NP0335464 (28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside])

3D-SDF for NP0335464 (28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside])

PDB for NP0335464 (28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside])

3D PDB for NP0335464 (28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside])

SMILES for NP0335464 (28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside])

INCHI for NP0335464 (28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside])

Structure for NP0335464 (28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside])

3D Structure for NP0335464 (28-Glucosyl-30-methyl-3b,23-dihydroxy-12-oleanene-28,30-diate 3-[glucosyl-(1->3)-xylosyl-(1->2)-glucoside])