NP-MRD: Showing NP-Card for (+)-Theasaponin F3 (NP0072462)

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Record Information

Version

2.0

Created at

2022-04-28 17:48:59 UTC

Updated at

2022-04-28 17:48:59 UTC

NP-MRD ID

NP0072462

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Theasaponin F3

Description

(+)-Theasaponin F3 is found in Camellia sinensis .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219492D          

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M  END

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M  END


  Mrv1652304282219492D          

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   -6.0686    1.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8936   -0.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0060   -2.6440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0831   -1.1503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1811   -1.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -1.8256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3561   -1.1111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    1.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    3.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064    3.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    4.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    4.6046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0064    5.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2439    3.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689    1.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814    2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689    3.1757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3064    2.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    3.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3064    3.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7189    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5310    0.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8602    0.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0072462

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]3(COC(C)=O)[C@H](O)C[C@@]12C)O[C@H]1O[C@@H]([C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C60H92O28/c1-11-24(2)49(76)88-47-46(73)60(23-81-25(3)62)27(18-55(47,4)5)26-12-13-31-56(6)16-15-34(59(9,54(77)78-10)32(56)14-17-57(31,7)58(26,8)19-33(60)65)83-53-45(87-51-40(71)38(69)37(68)30(20-61)82-51)42(41(72)43(85-53)48(74)75)84-52-44(36(67)29(64)22-80-52)86-50-39(70)35(66)28(63)21-79-50/h11-12,27-47,50-53,61,63-73H,13-23H2,1-10H3,(H,74,75)/b24-11-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36?,37+,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53-,56+,57+,58+,59-,60-/m0/s1

> <INCHI_KEY>
ATBIRQWSFWRRKH-LMZVBSGLSA-N

> <FORMULA>
C60H92O28

> <MOLECULAR_WEIGHT>
1261.368

> <EXACT_MASS>
1260.577512322

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
131.33357633228354

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4-(methoxycarbonyl)-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,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.95

> <JCHEM_LOGP>
-0.7689974639999994

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.911942612136297

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1675633195303727

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979278791

> <JCHEM_POLAR_SURFACE_AREA>
432.80000000000007

> <JCHEM_REFRACTIVITY>
294.98370000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.11e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4-(methoxycarbonyl)-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,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,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       7.152   1.927   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.922   3.261   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.152   4.594   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.612   4.594   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.842   3.261   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.612   1.927   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.302   3.261   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.532   1.927   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.992   1.927   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.222   3.261   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.992   4.594   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.532   4.594   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.302   5.928   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.842   5.928   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.681   7.460   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       1.762   5.928   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.222   5.928   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.318   5.928   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.088   4.594   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.318   3.261   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.088   1.927   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.628   1.927   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.398   3.261   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.628   4.594   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.682   6.133   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.934   5.410   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -6.294   4.687   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -4.880   6.949   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.186   7.765   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.938   3.261   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -6.708   1.927   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.938   0.593   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.708  -0.740   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -8.248  -0.740   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -9.018   0.593   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.248   1.927   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -9.018   3.261   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0     -10.558   3.261   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -11.328   1.927   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -12.868   1.927   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.638   3.261   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.868   4.594   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -11.328   4.594   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -10.558   5.928   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0     -13.638   5.928   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0     -15.178   3.261   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -13.638   0.593   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -15.178   0.593   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -10.558   0.593   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0     -11.328  -0.740   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -12.868  -0.740   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -13.638  -2.074   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.868  -3.408   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.497  -2.777   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.927  -1.905   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.443  -1.695   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -7.728  -3.264   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -9.135  -2.637   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -10.381  -3.542   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -10.220  -5.074   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -8.402  -5.193   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -7.567  -4.795   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -10.902  -3.693   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -8.916  -4.018   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -8.365  -3.971   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -11.211  -4.936   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0     -13.638  -4.741   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -7.622  -2.147   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -5.938  -2.074   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      -6.708  -3.408   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      -4.398  -2.074   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      -0.548   1.927   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       0.831   6.126   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.382   5.928   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       5.612   7.262   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       6.382   8.595   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       7.922   8.595   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0       5.612   9.929   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0       7.922   5.928   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0       9.462   3.261   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      10.232   4.594   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0       9.462   5.928   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      11.772   4.594   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0      12.542   5.928   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0      11.772   7.262   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      12.542   3.261   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       8.458   1.111   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       7.206   0.388   0.000  0.00  0.00           C+0
CONECT    1    2    6   87   88                                             
CONECT    2    1    3   80                                                  
CONECT    3    2    4   79                                                  
CONECT    4    3    5   14   74                                             
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   20                                                  
CONECT   11   10   12   17   73                                             
CONECT   12   11    7   13   16                                             
CONECT   13   12   14                                                       
CONECT   14   13    4   15                                                  
CONECT   15   14                                                            
CONECT   16   12                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   10   21   72                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   19   25   26                                             
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   23   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   69                                                  
CONECT   34   33   35   68                                                  
CONECT   35   34   36   49                                                  
CONECT   36   35   31   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   47                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43   45                                                  
CONECT   43   42   38   44                                                  
CONECT   44   43                                                            
CONECT   45   42                                                            
CONECT   46   41                                                            
CONECT   47   40   48                                                       
CONECT   48   47                                                            
CONECT   49   35   50                                                       
CONECT   50   49   51   55                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   67                                                  
CONECT   54   53   55   66                                                  
CONECT   55   54   50   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   62                                                  
CONECT   58   57   59   65                                                  
CONECT   59   58   60   64                                                  
CONECT   60   59   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61   57                                                       
CONECT   63   60                                                            
CONECT   64   59                                                            
CONECT   65   58                                                            
CONECT   66   54                                                            
CONECT   67   53                                                            
CONECT   68   34                                                            
CONECT   69   33   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69                                                            
CONECT   72   20                                                            
CONECT   73   11                                                            
CONECT   74    4   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79    3                                                            
CONECT   80    2   81                                                       
CONECT   81   80   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   84   86                                                  
CONECT   84   83   85                                                       
CONECT   85   84                                                            
CONECT   86   83                                                            
CONECT   87    1                                                            
CONECT   88    1                                                            
MASTER        0    0    0    0    0    0    0    0   88    0  192    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₉₂O₂₈

Average Mass

1261.3680 Da

Monoisotopic Mass

1260.57751 Da

IUPAC Name

(2S,3S,4S,5R,6S)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4-(methoxycarbonyl)-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,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6S)-6-{[(3S,4S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8a-[(acetyloxy)methyl]-8,9-dihydroxy-4-(methoxycarbonyl)-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,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC(=O)[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC=C2[C@@H]3CC(C)(C)[C@@H](OC(=O)C(\C)=C/C)[C@H](O)[C@]3(COC(C)=O)[C@H](O)C[C@@]12C)O[C@H]1O[C@@H]([C@@H](O)[C@H](O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(O)=O

InChI Identifier

InChI=1S/C60H92O28/c1-11-24(2)49(76)88-47-46(73)60(23-81-25(3)62)27(18-55(47,4)5)26-12-13-31-56(6)16-15-34(59(9,54(77)78-10)32(56)14-17-57(31,7)58(26,8)19-33(60)65)83-53-45(87-51-40(71)38(69)37(68)30(20-61)82-51)42(41(72)43(85-53)48(74)75)84-52-44(36(67)29(64)22-80-52)86-50-39(70)35(66)28(63)21-79-50/h11-12,27-47,50-53,61,63-73H,13-23H2,1-10H3,(H,74,75)/b24-11-/t27-,28+,29-,30+,31+,32+,33+,34-,35-,36?,37+,38-,39+,40+,41-,42-,43-,44+,45+,46-,47-,50-,51-,52-,53-,56+,57+,58+,59-,60-/m0/s1

InChI Key

ATBIRQWSFWRRKH-LMZVBSGLSA-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	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	0.95	ALOGPS
logP	-0.77	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	3.17	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	432.8 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	294.98 m³·mol⁻¹	ChemAxon
Polarizability	131.33 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

Not Available

References

General References

Not Available

Showing NP-Card for (+)-Theasaponin F3 (NP0072462)

MOL for NP0072462 ((+)-Theasaponin F3)

3D MOL for NP0072462 ((+)-Theasaponin F3)

3D SDF for NP0072462 ((+)-Theasaponin F3)

3D-SDF for NP0072462 ((+)-Theasaponin F3)

PDB for NP0072462 ((+)-Theasaponin F3)

3D PDB for NP0072462 ((+)-Theasaponin F3)

SMILES for NP0072462 ((+)-Theasaponin F3)

INCHI for NP0072462 ((+)-Theasaponin F3)

Structure for NP0072462 ((+)-Theasaponin F3)

3D Structure for NP0072462 ((+)-Theasaponin F3)