NP-MRD: Showing NP-Card for Theasaponin E6 (NP0336491)

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Record Information

Version

2.0

Created at

2024-09-11 06:30:04 UTC

Updated at

2024-09-11 06:30:04 UTC

NP-MRD ID

NP0336491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Theasaponin E6

Description

Theasaponin E6 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 Theasaponin E6.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262309022D          

 86 94  0  0  0  0            999 V2000
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M  END


  Mrv2104 05262309022D          

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    4.1024    8.1322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3879    8.5447    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6734    8.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734    7.3072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9590    6.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3879    9.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8168    8.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    9.2592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465    9.2592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9590    9.9737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5465   10.6881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7215   10.6881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3090    9.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3090   11.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   11.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7840    9.9737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590    8.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -0.9148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4726    0.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
  7 10  1  0  0  0  0
 12  7  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  0  0  0  0
 14 13  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  1  0  0  0  0
 22 49  1  6  0  0  0
 21 23  1  1  0  0  0
 23 24  2  0  0  0  0
 21 25  1  6  0  0  0
 18 26  1  1  0  0  0
 15 27  1  6  0  0  0
 14 28  1  1  0  0  0
 13 29  1  6  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
  5 32  1  6  0  0  0
  4 33  1  1  0  0  0
  3 42  1  6  0  0  0
  2 34  1  0  0  0  0
  2 35  1  0  0  0  0
  6 36  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 43 44  1  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 44 49  1  0  0  0  0
 43 60  1  6  0  0  0
 48 72  1  1  0  0  0
 47 50  1  6  0  0  0
 46 51  1  1  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 54 55  1  0  0  0  0
 54 59  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  1  0  0  0
 58 61  1  6  0  0  0
 57 62  1  1  0  0  0
 56 63  1  1  0  0  0
 55 64  1  1  0  0  0
 64 65  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
 68 69  1  0  0  0  0
 68 74  1  1  0  0  0
 69 70  1  0  0  0  0
 69 73  1  1  0  0  0
 70 71  1  0  0  0  0
 70 84  1  0  0  0  0
 71 72  1  1  0  0  0
 75 76  1  0  0  0  0
 75 80  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 83  1  1  0  0  0
 78 79  1  0  0  0  0
 78 82  1  6  0  0  0
 79 80  1  0  0  0  0
 79 81  1  1  0  0  0
 76 84  1  6  0  0  0
 32 85  1  0  0  0  0
 37 86  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](O)[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC4O[C@@H]([C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)C5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1/C57H88O26/c1-9-23(2)47(74)83-45-44(71)57(22-60)25(16-52(45,3)4)24-10-11-30-53(5)14-13-32(54(6,21-59)29(53)12-15-55(30,7)56(24,8)17-31(57)63)78-51-43(82-49-38(69)36(67)35(66)28(18-58)77-49)40(39(70)41(80-51)46(72)73)79-50-42(34(65)27(62)20-76-50)81-48-37(68)33(64)26(61)19-75-48/h9-10,21,25-45,48-51,58,60-71H,11-20,22H2,1-8H3,(H,72,73)/b23-9+/t25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42?,43+,44-,45-,48-,49-,50-,51?,53-,54-,55+,56+,57-/s2

> <INCHI_KEY>
PTIBDPREVRRDQY-CNFFJWFUNA-N

> <FORMULA>
C57H88O26

> <MOLECULAR_WEIGHT>
1189.305

> <EXACT_MASS>
1188.556382954

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
171

> <JCHEM_AVERAGE_POLARIZABILITY>
122.47802999071965

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_LOGP>
-1.5146331826666648

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911942612220512

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.228676464918274

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6726879792787916

> <JCHEM_POLAR_SURFACE_AREA>
417.5000000000001

> <JCHEM_REFRACTIVITY>
280.13770000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-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      -9.680   3.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.014   2.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.014   1.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.680   0.550   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.346   1.320   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.346   2.860   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.013   3.630   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.013   0.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.679   1.320   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.679   2.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.679   5.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.013   5.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.345   3.630   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.345   5.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.012   5.940   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.012   2.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.678   3.630   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.678   5.170   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.678   8.250   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.012   7.480   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.344   5.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.344   7.480   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.989   5.170   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.323   5.940   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.054   4.453   0.000  0.00  0.00           C+0
HETATM   26  H   UNK     0      -1.678   6.710   0.000  0.00  0.00           H+0
HETATM   27  C   UNK     0      -3.012   4.400   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      -4.345   6.710   0.000  0.00  0.00           H+0
HETATM   29  C   UNK     0      -4.345   2.090   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.679   4.400   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.013  -0.990   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.346  -0.220   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.769  -0.539   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0     -12.347   3.630   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -11.014   4.400   0.000  0.00  0.00           C+0
HETATM   36  H   UNK     0      -8.346   4.400   0.000  0.00  0.00           H+0
HETATM   37  C   UNK     0     -16.348   1.320   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -15.015   0.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.681   1.320   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0     -13.681   2.860   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0     -15.015  -0.990   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.347   0.550   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       2.323  10.560   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.323   9.020   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.657   8.250   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.991   9.020   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.990  10.560   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.657  11.330   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.989   8.250   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.324  11.330   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       6.324   8.250   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       7.658   9.020   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       6.324   6.710   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.897  13.216   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -2.384  13.615   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.473  12.526   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.075  11.038   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.587  10.640   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.498  11.729   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       0.989  11.330   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -1.189   9.152   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -4.164   9.949   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.961  12.924   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -2.783  15.102   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -4.270  15.501   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       6.324  12.870   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       7.658  13.640   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       7.658  15.180   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.324  15.950   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       4.990  15.180   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       4.990  13.640   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       3.657  12.870   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       6.324  17.490   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       8.991  15.950   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       1.347  17.284   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       2.887  17.284   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       3.657  18.618   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       2.887  19.951   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       1.347  19.951   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       0.577  18.617   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0       0.577  21.285   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0       3.657  21.285   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0       5.197  18.618   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0       3.657  15.950   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      -8.745  -1.708   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0     -17.682   0.550   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34   35                                             
CONECT    3    2    4   42                                                  
CONECT    4    3    5   33                                                  
CONECT    5    4    6    8   32                                             
CONECT    6    1    7    5   36                                             
CONECT    7    6   10   12                                                  
CONECT    8    5    9   31                                                  
CONECT    9    8   10                                                       
CONECT   10    9   13    7   30                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   14   16   29                                             
CONECT   14   11   15   13   28                                             
CONECT   15   14   18   20   27                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   26                                             
CONECT   19   20   22                                                       
CONECT   20   15   19                                                       
CONECT   21   18   22   23   25                                             
CONECT   22   19   21   49                                                  
CONECT   23   21   24                                                       
CONECT   24   23                                                            
CONECT   25   21                                                            
CONECT   26   18                                                            
CONECT   27   15                                                            
CONECT   28   14                                                            
CONECT   29   13                                                            
CONECT   30   10                                                            
CONECT   31    8                                                            
CONECT   32    5   85                                                       
CONECT   33    4                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    6                                                            
CONECT   37   38   86                                                       
CONECT   38   37   39   41                                                  
CONECT   39   38   40   42                                                  
CONECT   40   39                                                            
CONECT   41   38                                                            
CONECT   42    3   39                                                       
CONECT   43   44   48   60                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   51                                                  
CONECT   47   46   48   50                                                  
CONECT   48   43   47   72                                                  
CONECT   49   22   44                                                       
CONECT   50   47                                                            
CONECT   51   46   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   55   59                                                       
CONECT   55   54   56   64                                                  
CONECT   56   55   57   63                                                  
CONECT   57   56   58   62                                                  
CONECT   58   57   59   61                                                  
CONECT   59   54   58   60                                                  
CONECT   60   43   59                                                       
CONECT   61   58                                                            
CONECT   62   57                                                            
CONECT   63   56                                                            
CONECT   64   55   65                                                       
CONECT   65   64                                                            
CONECT   66   67   71                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69   74                                                  
CONECT   69   68   70   73                                                  
CONECT   70   69   71   84                                                  
CONECT   71   66   70   72                                                  
CONECT   72   48   71                                                       
CONECT   73   69                                                            
CONECT   74   68                                                            
CONECT   75   76   80                                                       
CONECT   76   75   77   84                                                  
CONECT   77   76   78   83                                                  
CONECT   78   77   79   82                                                  
CONECT   79   78   80   81                                                  
CONECT   80   75   79                                                       
CONECT   81   79                                                            
CONECT   82   78                                                            
CONECT   83   77                                                            
CONECT   84   70   76                                                       
CONECT   85   32                                                            
CONECT   86   37                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  188    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₇H₈₈O₂₆

Average Mass

1189.3050 Da

Monoisotopic Mass

1188.55638 Da

IUPAC Name

(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-8,9-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2E)-2-methylbut-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(2S,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC(C)(C)[C@@H](OC(=O)C(\C)=C\C)[C@H](O)[C@]1(CO)[C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC4O[C@@H]([C@@H](O)[C@H](O[C@@H]5OC[C@H](O)[C@H](O)C5O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)[C@H]4O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C

InChI Identifier

InChI=1/C57H88O26/c1-9-23(2)47(74)83-45-44(71)57(22-60)25(16-52(45,3)4)24-10-11-30-53(5)14-13-32(54(6,21-59)29(53)12-15-55(30,7)56(24,8)17-31(57)63)78-51-43(82-49-38(69)36(67)35(66)28(18-58)77-49)40(39(70)41(80-51)46(72)73)79-50-42(34(65)27(62)20-76-50)81-48-37(68)33(64)26(61)19-75-48/h9-10,21,25-45,48-51,58,60-71H,11-20,22H2,1-8H3,(H,72,73)/b23-9+/t25-,26+,27-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37+,38+,39-,40-,41-,42?,43+,44-,45-,48-,49-,50-,51?,53-,54-,55+,56+,57-/s2

InChI Key

PTIBDPREVRRDQY-CNFFJWFUNA-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
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acid ester
Pyran
Oxane
Fatty acyl
Dicarboxylic acid or derivatives
Hydroxy acid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Polyol
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Acetal
Organooxygen compound
Aldehyde
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Carbonyl group
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	-1.5	ChemAxon
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	417.5 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	280.14 m³·mol⁻¹	ChemAxon
Polarizability	122.48 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

C00032333

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 Theasaponin E6 (NP0336491)

MOL for NP0336491 (Theasaponin E6)

3D MOL for NP0336491 (Theasaponin E6)

3D SDF for NP0336491 (Theasaponin E6)

3D-SDF for NP0336491 (Theasaponin E6)

PDB for NP0336491 (Theasaponin E6)

3D PDB for NP0336491 (Theasaponin E6)

SMILES for NP0336491 (Theasaponin E6)

INCHI for NP0336491 (Theasaponin E6)

Structure for NP0336491 (Theasaponin E6)

3D Structure for NP0336491 (Theasaponin E6)