NP-MRD: Showing NP-Card for Assamsaponin J (NP0084651)

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Record Information

Version

1.0

Created at

2022-04-29 05:19:47 UTC

Updated at

2022-04-29 05:19:47 UTC

NP-MRD ID

NP0084651

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Assamsaponin J

Description

Assamsaponin J is found in Camellia sinensis var. assamica .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207192D          

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M  END


  Mrv1652304292207192D          

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    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    1.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645   -1.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0270   -1.7309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4395   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6770   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   13.9145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2645   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4395   -3.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4733   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1730    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8230    3.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4105    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0084651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC(C)(C)[C@@H](OC(C)=O)[C@H](OC(=O)\C=C\C3=CC=CC=C3)[C@]1(CO)[C@@H](C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](OC5OC[C@H](O)[C@H](O)[C@H]5OC5O[C@@H](C)[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)[C@]3([H])CC[C@@]12C)OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C66H96O27/c1-29-42(73)45(76)47(78)57(84-29)92-52-43(74)35(71)27-83-59(52)90-50-49(80)51(56(81)82)91-60(53(50)93-58-48(79)46(77)44(75)36(26-67)87-58)88-39-21-22-63(8)37(62(39,6)7)20-23-64(9)38(63)18-17-33-34-24-61(4,5)54(86-31(3)70)55(89-41(72)19-16-32-14-12-11-13-15-32)66(34,28-68)40(85-30(2)69)25-65(33,64)10/h11-17,19,29,34-40,42-55,57-60,67-68,71,73-80H,18,20-28H2,1-10H3,(H,81,82)/b19-16+/t29-,34-,35-,36+,37-,38+,39-,40+,42-,43-,44-,45+,46-,47+,48+,49-,50-,51-,52+,53+,54-,55-,57?,58-,59?,60+,63-,64+,65+,66-/m0/s1

> <INCHI_KEY>
WMDYPPZNMOEMLX-PGQDRHAOSA-N

> <FORMULA>
C66H96O27

> <MOLECULAR_WEIGHT>
1321.467

> <EXACT_MASS>
1320.613897831

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
189

> <JCHEM_AVERAGE_POLARIZABILITY>
135.84301830364166

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-3-phenylprop-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-{[(3R,4S,5S)-4,5-dihydroxy-3-{[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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>
2.27

> <JCHEM_LOGP>
1.572069799333332

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.910844850544594

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.302064331219234

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029822633

> <JCHEM_POLAR_SURFACE_AREA>
412.57000000000005

> <JCHEM_REFRACTIVITY>
317.80560000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(3R,4S,5S)-4,5-dihydroxy-3-{[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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                                 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      11.076   3.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.791   2.630   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      14.424   2.104   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.344   4.771   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      13.654   6.105   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      19.044  -3.231   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      20.584  -3.231   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      22.894  -1.897   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      23.664  -0.564   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      25.204  -0.564   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      25.974   0.770   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      25.974  -1.897   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      27.514  -1.897   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      25.204  -3.231   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      25.974  -4.565   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      23.664  -3.231   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      21.354  -4.565   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      22.894  -4.565   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      20.584  -5.898   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      21.354  -7.232   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      19.044  -5.898   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.274  -4.565   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   53  H   UNK     0      10.574   3.437   0.000  0.00  0.00           H+0
HETATM   54  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   59  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   60  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       2.874   6.105   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       4.414   6.105   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       2.104   7.438   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       0.088   4.343   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   75  H   UNK     0       3.644  -0.564   0.000  0.00  0.00           H+0
HETATM   76  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       0.831  -2.080   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      -0.883  -1.090   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -4.056  -0.564   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   87  C   UNK     0      -1.746   3.437   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -2.516   4.771   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -4.056   4.771   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -4.826   6.105   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -6.366   6.105   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -7.136   7.438   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -6.366   8.772   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -4.826   8.772   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0      -4.056   7.438   0.000  0.00  0.00           C+0
HETATM   96  O   UNK     0      -2.516   2.104   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4   52                                             
CONECT    3    2                                                            
CONECT    4    2    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   47                                                  
CONECT    7    6    8   20                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    9   19                                                  
CONECT   19   18                                                            
CONECT   20    7   21   41                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24   35                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   34                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   25                                                       
CONECT   35   23   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   22                                                       
CONECT   41   20   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   47                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   43    6                                                       
CONECT   48    4   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51   52   58                                             
CONECT   51   50                                                            
CONECT   52   50    2   53   54                                             
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58   63                                             
CONECT   57   56                                                            
CONECT   58   56   50   59   60                                             
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   74                                                  
CONECT   63   62   56   64   65                                             
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   71                                                  
CONECT   67   66   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   66   72   74   85                                             
CONECT   72   71   73                                                       
CONECT   73   72                                                            
CONECT   74   71   62   75   76                                             
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78   79   80                                             
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   77   81   85                                                  
CONECT   81   80   82                                                       
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82                                                            
CONECT   85   80   71   86                                                  
CONECT   86   85   87                                                       
CONECT   87   86   88   96                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90                                                       
CONECT   90   89   91   95                                                  
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   90                                                       
CONECT   96   87                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  210    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₆H₉₆O₂₇

Average Mass

1321.4670 Da

Monoisotopic Mass

1320.61390 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-3-phenylprop-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-{[(3R,4S,5S)-4,5-dihydroxy-3-{[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8,10-bis(acetyloxy)-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-{[(2E)-3-phenylprop-2-enoyl]oxy}-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-4-{[(3R,4S,5S)-4,5-dihydroxy-3-{[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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(C)=O)[C@H](OC(=O)\C=C\C3=CC=CC=C3)[C@]1(CO)[C@@H](C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](OC5OC[C@H](O)[C@H](O)[C@H]5OC5O[C@@H](C)[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)[C@]3([H])CC[C@@]12C)OC(C)=O

InChI Identifier

InChI=1S/C66H96O27/c1-29-42(73)45(76)47(78)57(84-29)92-52-43(74)35(71)27-83-59(52)90-50-49(80)51(56(81)82)91-60(53(50)93-58-48(79)46(77)44(75)36(26-67)87-58)88-39-21-22-63(8)37(62(39,6)7)20-23-64(9)38(63)18-17-33-34-24-61(4,5)54(86-31(3)70)55(89-41(72)19-16-32-14-12-11-13-15-32)66(34,28-68)40(85-30(2)69)25-65(33,64)10/h11-17,19,29,34-40,42-55,57-60,67-68,71,73-80H,18,20-28H2,1-10H3,(H,81,82)/b19-16+/t29-,34-,35-,36+,37-,38+,39-,40+,42-,43-,44-,45+,46-,47+,48+,49-,50-,51-,52+,53+,54-,55-,57?,58-,59?,60+,63-,64+,65+,66-/m0/s1

InChI Key

WMDYPPZNMOEMLX-PGQDRHAOSA-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 var. assamica	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

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	2.27	ALOGPS
logP	1.57	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	412.57 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	317.81 m³·mol⁻¹	ChemAxon
Polarizability	135.84 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

Not Available

References

General References

Not Available

Showing NP-Card for Assamsaponin J (NP0084651)

MOL for NP0084651 (Assamsaponin J)

3D MOL for NP0084651 (Assamsaponin J)

3D SDF for NP0084651 (Assamsaponin J)

3D-SDF for NP0084651 (Assamsaponin J)

PDB for NP0084651 (Assamsaponin J)

3D PDB for NP0084651 (Assamsaponin J)

SMILES for NP0084651 (Assamsaponin J)

INCHI for NP0084651 (Assamsaponin J)

Structure for NP0084651 (Assamsaponin J)

3D Structure for NP0084651 (Assamsaponin J)