NP-MRD: Showing NP-Card for Assamsaponin F (NP0070912)

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Record Information

Version

1.0

Created at

2022-04-28 16:19:36 UTC

Updated at

2022-04-28 16:19:36 UTC

NP-MRD ID

NP0070912

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Assamsaponin F

Description

Assamsaponin F 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. Assamsaponin F is found in Camellia sinensis and Camellia sinensis var.assamica PIERRE . It was first documented in 2000 (PMID: 11086901). Based on a literature review very few articles have been published on Assamsaponin F.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218192D          

 91 99  0  0  1  0            999 V2000
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

185193  0  0  0  0  0  0  0  0999 V2000
   13.4574   -2.3741    0.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282218192D          

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    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3319    2.3264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0070912

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@@H](C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C62H94O29/c1-11-25(2)52(80)91-49-50(83-27(4)68)62(24-66)29(18-57(49,5)6)28-12-13-34-58(7)16-15-35(59(8,23-65)33(58)14-17-60(34,9)61(28,10)19-36(62)82-26(3)67)86-56-48(90-54-43(76)41(74)39(72)32(21-64)85-54)45(44(77)46(88-56)51(78)79)87-55-47(37(70)30(69)22-81-55)89-53-42(75)40(73)38(71)31(20-63)84-53/h11-12,23,29-50,53-56,63-64,66,69-77H,13-22,24H2,1-10H3,(H,78,79)/b25-11-/t29-,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,48+,49-,50-,53-,54-,55-,56+,58-,59-,60+,61+,62-/m0/s1

> <INCHI_KEY>
BJFNIGZQPQQAFL-UTPDYZQNSA-N

> <FORMULA>
C62H94O29

> <MOLECULAR_WEIGHT>
1303.405

> <EXACT_MASS>
1302.588077007

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
185

> <JCHEM_AVERAGE_POLARIZABILITY>
131.0209302586074

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-bis(acetyloxy)-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-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,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
-1.2627173040000024

> <ALOGPS_LOGS>
-3.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.910327998948492

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2286764649149196

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428834624

> <JCHEM_POLAR_SURFACE_AREA>
449.87000000000006

> <JCHEM_REFRACTIVITY>
304.4032000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
20

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.86e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-bis(acetyloxy)-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-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,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.034   6.105   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.494   6.105   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.804   7.438   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -0.850   4.366   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -7.136   2.104   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -8.676   2.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -7.136  -0.564   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -7.297  -2.095   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -10.083  -1.190   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0     -10.986   0.770   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -9.446   3.437   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -8.676   4.771   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -7.136  -3.231   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.366  -4.565   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.676  -5.898   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -8.872  -4.185   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.845  -2.600   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -9.405  -1.210   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -11.617  -2.066   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -8.815  -1.728   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -8.676  -3.231   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -9.446  -4.565   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.155  -3.934   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -11.756  -3.231   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -9.641  -3.652   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      -8.640  -4.822   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -8.262  -3.580   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0     -10.986  -1.897   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0     -10.986  -4.565   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      -9.446  -7.232   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      11.820   4.343   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   80  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      14.424   4.771   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      16.734   0.770   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
CONECT    1    2    6   90   91                                             
CONECT    2    1    3   83                                                  
CONECT    3    2    4   79                                                  
CONECT    4    3    5   14   77                                             
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   23                                                  
CONECT   11   10   12   20   76                                             
CONECT   12   11    7   13   19                                             
CONECT   13   12   14                                                       
CONECT   14   13    4   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   12                                                            
CONECT   20   11   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22   10   24   75                                             
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   31                                                  
CONECT   27   26   22   28   30                                             
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27                                                            
CONECT   31   26   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   72                                                  
CONECT   35   34   36   71                                                  
CONECT   36   35   37   50                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   48                                                  
CONECT   42   41   43   47                                                  
CONECT   43   42   44   46                                                  
CONECT   44   43   39   45                                                  
CONECT   45   44                                                            
CONECT   46   43                                                            
CONECT   47   42                                                            
CONECT   48   41   49                                                       
CONECT   49   48                                                            
CONECT   50   36   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   70                                                  
CONECT   55   54   56   69                                                  
CONECT   56   55   51   57                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   63                                                  
CONECT   59   58   60   68                                                  
CONECT   60   59   61   67                                                  
CONECT   61   60   62   66                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62   58                                                       
CONECT   64   62   65                                                       
CONECT   65   64                                                            
CONECT   66   61                                                            
CONECT   67   60                                                            
CONECT   68   59                                                            
CONECT   69   55                                                            
CONECT   70   54                                                            
CONECT   71   35                                                            
CONECT   72   34   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72                                                            
CONECT   75   23                                                            
CONECT   76   11                                                            
CONECT   77    4   78                                                       
CONECT   78   77                                                            
CONECT   79    3   80                                                       
CONECT   80   79   81   82                                                  
CONECT   81   80                                                            
CONECT   82   80                                                            
CONECT   83    2   84                                                       
CONECT   84   83   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84   87   89                                                  
CONECT   87   86   88                                                       
CONECT   88   87                                                            
CONECT   89   86                                                            
CONECT   90    1                                                            
CONECT   91    1                                                            
MASTER        0    0    0    0    0    0    0    0   91    0  198    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₂H₉₄O₂₉

Average Mass

1303.4050 Da

Monoisotopic Mass

1302.58808 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-bis(acetyloxy)-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-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,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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,6R)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,9-bis(acetyloxy)-4-formyl-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-10-{[(2Z)-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,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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

C\C=C(\C)C(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(CO)[C@@H](C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O[C@@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H]6O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)C(O)=O)[C@@](C)(C=O)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C)OC(C)=O

InChI Identifier

InChI=1S/C62H94O29/c1-11-25(2)52(80)91-49-50(83-27(4)68)62(24-66)29(18-57(49,5)6)28-12-13-34-58(7)16-15-35(59(8,23-65)33(58)14-17-60(34,9)61(28,10)19-36(62)82-26(3)67)86-56-48(90-54-43(76)41(74)39(72)32(21-64)85-54)45(44(77)46(88-56)51(78)79)87-55-47(37(70)30(69)22-81-55)89-53-42(75)40(73)38(71)31(20-63)84-53/h11-12,23,29-50,53-56,63-64,66,69-77H,13-22,24H2,1-10H3,(H,78,79)/b25-11-/t29-,30-,31+,32+,33+,34+,35-,36+,37-,38+,39-,40-,41-,42+,43+,44-,45-,46-,47+,48+,49-,50-,53-,54-,55-,56+,58-,59-,60+,61+,62-/m0/s1

InChI Key

BJFNIGZQPQQAFL-UTPDYZQNSA-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
Camellia sinensis	LOTUS Database	35616633
Camellia sinensis var.assamica PIERRE	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
16-oxosteroid
Oxosteroid
Steroid
Fatty acyl glycoside
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Tetracarboxylic acid or derivatives
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acid ester
Oxane
Pyran
Fatty acyl
Hydroxy acid
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Carboxylic acid
Organooxygen compound
Alcohol
Organic oxygen compound
Organic oxide
Carbonyl group
Hydrocarbon derivative
Aldehyde
Primary 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	1.07	ALOGPS
logP	-1.3	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.23	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	449.87 Å²	ChemAxon
Rotatable Bond Count	20	ChemAxon
Refractivity	304.4 m³·mol⁻¹	ChemAxon
Polarizability	131.02 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

C00029755

Chemspider ID

8853293

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10677946

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Murakami T, Nakamura J, Kageura T, Matsuda H, Yoshikawa M: Bioactive saponins and glycosides. XVII. Inhibitory effect on gastric emptying and accelerating effect on gastrointestinal transit of tea saponins: structures of assamsaponins F, G, H, I, and J from the seeds and leaves of the tea plant. Chem Pharm Bull (Tokyo). 2000 Nov;48(11):1720-5. doi: 10.1248/cpb.48.1720. [PubMed:11086901 ]

Showing NP-Card for Assamsaponin F (NP0070912)

MOL for NP0070912 (Assamsaponin F)

3D MOL for NP0070912 (Assamsaponin F)

3D SDF for NP0070912 (Assamsaponin F)

3D-SDF for NP0070912 (Assamsaponin F)

PDB for NP0070912 (Assamsaponin F)

3D PDB for NP0070912 (Assamsaponin F)

SMILES for NP0070912 (Assamsaponin F)

INCHI for NP0070912 (Assamsaponin F)

Structure for NP0070912 (Assamsaponin F)

3D Structure for NP0070912 (Assamsaponin F)