NP-MRD: Showing NP-Card for (-)-Maesasaponin II (NP0076817)

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Record Information

Version

1.0

Created at

2022-04-28 22:00:17 UTC

Updated at

2022-04-28 22:00:17 UTC

NP-MRD ID

NP0076817

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Maesasaponin II

Description

(2S,3S,4S,5R,6R)-6-{[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-(acetyloxy)-22,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracosan-10-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxane-2-carboxylic acid 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. (-)-Maesasaponin II is found in Maesa lanceolata . Based on a literature review very few articles have been published on (2S,3S,4S,5R,6R)-6-{[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-(acetyloxy)-22,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0¹,¹⁸.0⁴,¹⁷.0⁵,¹⁴.0⁸,¹³]Tetracosan-10-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxane-2-carboxylic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292200002D          

 89 98  0  0  1  0            999 V2000
   -0.5810   -0.3675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3812   -0.7588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4449   -0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    0.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709    0.0247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -1.7969    0.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4992   -0.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4755   -0.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253    0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2490    1.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3257    4.6152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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M  END

     RDKit          3D

185194  0  0  0  0  0  0  0  0999 V2000
   14.7218    0.8414   -1.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1512    1.3709   -2.7252 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9123    0.9228   -1.9817 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292200002D          

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M  END
> <DATABASE_ID>
NP0076817

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]23[C@@H](O)O[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@H]8O[C@@H](O)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O[C@@H]7C[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2OC(C)=O)[C@@H]3CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C61H96O28/c1-11-23(2)49(77)87-47-46(74)61-30(19-55(47,4)5)60(89-54(61)79)17-13-29-57(8)15-14-31(56(6,7)28(57)12-16-58(29,9)59(60,10)20-32(61)80-24(3)64)83-53-45(81-26-18-25(21-62)33(65)36(68)34(26)66)42(41(73)43(85-53)48(75)76)84-52-44(38(70)35(67)27(22-63)82-52)86-51-40(72)37(69)39(71)50(78)88-51/h11,25-47,50-54,62-63,65-74,78-79H,12-22H2,1-10H3,(H,75,76)/b23-11-/t25-,26-,27-,28+,29-,30+,31+,32-,33+,34+,35+,36+,37-,38+,39-,40-,41+,42+,43+,44-,45-,46+,47+,50-,51+,52-,53-,54+,57+,58-,59+,60+,61-/m1/s1

> <INCHI_KEY>
RVIMFHKLYAESDQ-ZMOWZKEQSA-N

> <FORMULA>
C61H96O28

> <MOLECULAR_WEIGHT>
1277.411

> <EXACT_MASS>
1276.608812451

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
185

> <JCHEM_AVERAGE_POLARIZABILITY>
129.985421163056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-(acetyloxy)-22,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
-1.0210571290000023

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.108975025694082

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3499745033201846

> <JCHEM_PKA_STRONGEST_BASIC>
-3.711469155053135

> <JCHEM_POLAR_SURFACE_AREA>
446.9600000000001

> <JCHEM_REFRACTIVITY>
297.3488

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-(acetyloxy)-22,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-{[(2Z)-2-methylbut-2-enoyl]oxy}-24-oxahexacyclo[15.5.2.0^{1,18}.0^{4,17}.0^{5,14}.0^{8,13}]tetracosan-10-yl]oxy}-4-{[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -1.084  -0.686   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.550  -0.213   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.599  -2.224   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.712  -1.416   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.830  -0.021   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.688   0.854   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.999   0.046   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.955  -1.493   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.266  -2.301   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.354   0.778   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.665  -0.031   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -4.621  -1.570   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.021   0.701   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -7.331  -0.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.287  -1.647   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.065   2.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.004   2.234   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.450   2.193   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.620  -0.634   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.519  -2.025   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.873  -3.514   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.278  -3.581   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.430  -4.949   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.401  -6.245   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.939  -6.174   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.307  -7.613   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.076  -2.031   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.850  -0.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.095   0.656   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.539   0.674   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.390  -0.705   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.156  -2.041   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.382  -3.372   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.842  -3.367   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.696  -2.045   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.470  -0.714   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.704   0.622   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.164   0.627   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.010  -0.718   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      11.784   0.613   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.018   1.949   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      11.792   3.280   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.332   3.276   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.098   1.940   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.324   0.608   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      14.090  -0.728   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      15.630  -0.732   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.396  -2.068   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      17.936  -2.073   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      18.710  -0.741   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      17.944   0.595   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.404   0.599   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.718   1.926   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      20.258   1.921   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0      20.250  -0.746   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      18.702  -3.409   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      15.622  -3.400   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      15.638   1.935   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      16.412   3.267   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      15.646   4.602   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      14.106   4.607   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      13.340   5.943   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      14.114   7.274   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.348   8.610   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      11.808   8.615   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      11.034   7.284   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      11.800   5.948   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       9.494   7.288   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      11.042   9.951   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      14.122   9.942   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      15.654   7.270   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      16.420   5.934   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      17.960   5.929   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      18.726   4.593   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      17.952   3.262   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      20.266   4.589   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      21.040   5.920   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      18.734   7.261   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      16.586   7.465   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      13.176   4.808   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      11.026   4.616   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       9.486   4.621   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      10.870   6.148   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0       8.745  -3.584   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      10.000  -2.865   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       5.624   0.631   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       3.301  -3.362   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       2.442  -3.563   0.000  0.00  0.00           C+0
HETATM   89  O   UNK     0       0.218   0.286   0.000  0.00  0.00           O+0
CONECT    1    2    3   89                                                  
CONECT    2    1                                                            
CONECT    3    1    4    8   22                                             
CONECT    4    3    5   19                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   17   18                                             
CONECT    7    6    8   10                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17    6                                                            
CONECT   18    6                                                            
CONECT   19    4   20   30   89                                             
CONECT   20   19   21   27   88                                             
CONECT   21   20   22                                                       
CONECT   22   21    3   23                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   20   28   34   87                                             
CONECT   28   27   29   31                                                  
CONECT   29   28   30                                                       
CONECT   30   29   19                                                       
CONECT   31   28   32   38   86                                             
CONECT   32   31   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33   27                                                       
CONECT   35   32   36   84   85                                             
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37   31                                                       
CONECT   39   36   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   81                                                  
CONECT   43   42   44   80                                                  
CONECT   44   43   45   58                                                  
CONECT   45   44   40   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   52                                                  
CONECT   48   47   49   57                                                  
CONECT   49   48   50   56                                                  
CONECT   50   49   51   55                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   47                                                       
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   50                                                            
CONECT   56   49                                                            
CONECT   57   48                                                            
CONECT   58   44   59                                                       
CONECT   59   58   60   75                                                  
CONECT   60   59   61   72                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64   71                                                  
CONECT   64   63   65   70                                                  
CONECT   65   64   66   69                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66   62                                                       
CONECT   68   66                                                            
CONECT   69   65                                                            
CONECT   70   64                                                            
CONECT   71   63                                                            
CONECT   72   60   73   79                                                  
CONECT   73   72   74   78                                                  
CONECT   74   73   75   76                                                  
CONECT   75   74   59                                                       
CONECT   76   74   77                                                       
CONECT   77   76                                                            
CONECT   78   73                                                            
CONECT   79   72                                                            
CONECT   80   43                                                            
CONECT   81   42   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81                                                            
CONECT   84   35                                                            
CONECT   85   35                                                            
CONECT   86   31                                                            
CONECT   87   27                                                            
CONECT   88   20                                                            
CONECT   89   19    1                                                       
MASTER        0    0    0    0    0    0    0    0   89    0  196    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₆₁H₉₆O₂₈

Average Mass

1277.4110 Da

Monoisotopic Mass

1276.60881 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(\C)C(=O)O[C@H]1[C@H](O)[C@]23[C@@H](O)O[C@@]4(CC[C@@H]5[C@@]6(C)CC[C@H](O[C@@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O[C@H]8O[C@@H](O)[C@H](O)[C@@H](O)[C@H]8O)[C@H]7O[C@@H]7C[C@H](CO)[C@H](O)[C@H](O)[C@H]7O)C(O)=O)C(C)(C)[C@@H]6CC[C@@]5(C)[C@]4(C)C[C@H]2OC(C)=O)[C@@H]3CC1(C)C

InChI Identifier

InChI=1S/C61H96O28/c1-11-23(2)49(77)87-47-46(74)61-30(19-55(47,4)5)60(89-54(61)79)17-13-29-57(8)15-14-31(56(6,7)28(57)12-16-58(29,9)59(60,10)20-32(61)80-24(3)64)83-53-45(81-26-18-25(21-62)33(65)36(68)34(26)66)42(41(73)43(85-53)48(75)76)84-52-44(38(70)35(67)27(22-63)82-52)86-51-40(72)37(69)39(71)50(78)88-51/h11,25-47,50-54,62-63,65-74,78-79H,12-22H2,1-10H3,(H,75,76)/b23-11-/t25-,26-,27-,28+,29-,30+,31+,32-,33+,34+,35+,36+,37-,38+,39-,40-,41+,42+,43+,44-,45-,46+,47+,50-,51+,52-,53-,54+,57+,58-,59+,60+,61-/m1/s1

InChI Key

RVIMFHKLYAESDQ-ZMOWZKEQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Maesa lanceolata	Plant	KNApSAcK

Chemical Taxonomy

Description

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
O-glucuronide
1-o-glucuronide
Glucuronic acid or derivatives
O-glycosyl compound
Glycosyl compound
Tricarboxylic acid or derivatives
Oxepane
Fatty acid ester
Cyclohexanol
Beta-hydroxy acid
Fatty acyl
Pyran
Oxane
Hydroxy acid
Cyclitol or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tetrahydrofuran
Cyclic alcohol
Secondary alcohol
Hemiacetal
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid
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	0.73	ALOGPS
logP	-1	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.35	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	446.96 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	297.35 m³·mol⁻¹	ChemAxon
Polarizability	129.99 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

163105881

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Maesasaponin II (NP0076817)

MOL for NP0076817 ((-)-Maesasaponin II)

3D MOL for NP0076817 ((-)-Maesasaponin II)

3D SDF for NP0076817 ((-)-Maesasaponin II)

3D-SDF for NP0076817 ((-)-Maesasaponin II)

PDB for NP0076817 ((-)-Maesasaponin II)

3D PDB for NP0076817 ((-)-Maesasaponin II)

SMILES for NP0076817 ((-)-Maesasaponin II)

INCHI for NP0076817 ((-)-Maesasaponin II)

Structure for NP0076817 ((-)-Maesasaponin II)

3D Structure for NP0076817 ((-)-Maesasaponin II)