NP-MRD: Showing NP-Card for Chakasaponin V (NP0071020)

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Record Information

Version

2.0

Created at

2022-04-28 16:25:18 UTC

Updated at

2022-04-28 16:25:18 UTC

NP-MRD ID

NP0071020

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chakasaponin V

Description

Chakasaponin V is found in Camellia sinensis .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218252D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282218252D          

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    9.0017   -0.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.0642   -0.8984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0642    0.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3017    1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6517    1.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6517   -1.6129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0642   -2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6517   -3.0418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8892   -2.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3017   -3.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1138   -2.7645    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>
NP0071020

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C63H98O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36(68)30(66)23-81-56)87-54-40(72)38(70)35(67)27(5)82-54/h13-15,27,29-50,54-57,64-76H,16-24H2,1-12H3,(H,77,78)/b25-13+,26-14+/t27-,29-,30-,31+,32-,33+,34-,35-,36?,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48+,49-,50-,54-,55-,56-,57+,60-,61+,62-,63-/m0/s1

> <INCHI_KEY>
DEKODVOGMCTSPQ-GUJHTRFASA-N

> <FORMULA>
C63H98O27

> <MOLECULAR_WEIGHT>
1287.45

> <EXACT_MASS>
1286.629547896

> <JCHEM_ACCEPTOR_COUNT>
25

> <JCHEM_ATOM_COUNT>
188

> <JCHEM_AVERAGE_POLARIZABILITY>
133.4991461715715

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(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,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,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>
1.73

> <JCHEM_LOGP>
1.1628065830000027

> <ALOGPS_LOGS>
-3.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.910844850544594

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3020643312192357

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029822633

> <JCHEM_POLAR_SURFACE_AREA>
426.73

> <JCHEM_REFRACTIVITY>
308.802

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(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,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,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                                 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      17.573  -4.344   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      18.343  -3.011   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.573  -1.677   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      16.033  -1.677   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.263  -3.011   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.033  -4.344   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.723  -3.011   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.953  -4.344   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.413  -4.344   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.643  -3.011   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.413  -1.677   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.953  -1.677   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.723  -0.343   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      15.263  -0.343   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.033   0.990   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      12.953   0.990   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.183  -0.343   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.643  -0.343   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.103  -0.343   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.333  -1.677   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.103  -3.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.333  -4.344   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.793  -4.344   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.023  -3.011   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.793  -1.677   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.487  -0.861   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.739  -0.138   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.483  -3.011   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.713  -4.344   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.483  -5.678   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.713  -7.012   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.173  -7.012   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.403  -5.678   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.173  -4.344   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       1.403  -3.011   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.137  -3.011   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.907  -1.677   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.447  -1.677   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.217  -3.011   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.447  -4.344   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.907  -4.344   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.068  -5.876   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -3.978  -4.505   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -4.757  -3.011   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.217  -0.343   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.447   0.990   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.137  -5.678   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.907  -7.012   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -0.137  -8.345   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.907  -9.679   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.447  -9.679   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.586  -8.176   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.616  -6.381   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -3.176  -4.991   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -4.892  -5.156   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.646  -6.061   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -3.807  -7.593   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.214  -8.219   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.226  -6.704   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -6.299  -5.782   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -4.835  -7.366   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -3.677  -8.119   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -4.951  -6.562   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -5.186  -6.061   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -4.598  -9.008   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -3.217 -11.013   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       1.403  -8.345   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       4.483  -8.345   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       3.713  -9.679   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       6.023  -8.345   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0       9.873  -4.344   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      11.252  -0.145   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      16.803  -0.343   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      16.964   1.188   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0      18.343  -0.343   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      19.883  -0.343   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      20.653  -1.677   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      20.653   0.990   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      22.193   0.990   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      22.963   2.324   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      19.883   2.324   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      19.883  -3.011   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      20.653  -4.344   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      19.883  -5.678   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      22.193  -4.344   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0      22.963  -5.678   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0      24.503  -5.678   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      22.963  -3.011   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      17.627  -5.883   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      18.879  -5.160   0.000  0.00  0.00           C+0
CONECT    1    2    6   89   90                                             
CONECT    2    1    3   82                                                  
CONECT    3    2    4   75                                                  
CONECT    4    3    5   14   73                                             
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   21                                                  
CONECT   11   10   12   18   72                                             
CONECT   12   11    7   13   17                                             
CONECT   13   12   14   16                                                  
CONECT   14   13    4   15                                                  
CONECT   15   14                                                            
CONECT   16   13                                                            
CONECT   17   12                                                            
CONECT   18   11   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   10   22   71                                             
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   20   26   27                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   24   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   68                                                  
CONECT   32   31   33   67                                                  
CONECT   33   32   34   47                                                  
CONECT   34   33   29   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   45                                                  
CONECT   39   38   40   44                                                  
CONECT   40   39   41   43                                                  
CONECT   41   40   36   42                                                  
CONECT   42   41                                                            
CONECT   43   40                                                            
CONECT   44   39                                                            
CONECT   45   38   46                                                       
CONECT   46   45                                                            
CONECT   47   33   48                                                       
CONECT   48   47   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   66                                                  
CONECT   52   51   53   65                                                  
CONECT   53   52   48   54                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57   64                                                  
CONECT   57   56   58   63                                                  
CONECT   58   57   59   62                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59   55                                                       
CONECT   61   59                                                            
CONECT   62   58                                                            
CONECT   63   57                                                            
CONECT   64   56                                                            
CONECT   65   52                                                            
CONECT   66   51                                                            
CONECT   67   32                                                            
CONECT   68   31   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71   21                                                            
CONECT   72   11                                                            
CONECT   73    4   74                                                       
CONECT   74   73                                                            
CONECT   75    3   76                                                       
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76   79   81                                                  
CONECT   79   78   80                                                       
CONECT   80   79                                                            
CONECT   81   78                                                            
CONECT   82    2   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83   86   88                                                  
CONECT   86   85   87                                                       
CONECT   87   86                                                            
CONECT   88   85                                                            
CONECT   89    1                                                            
CONECT   90    1                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  196    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₃H₉₈O₂₇

Average Mass

1287.4500 Da

Monoisotopic Mass

1286.62955 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(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,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,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,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis({[(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,3R,4S,5S)-4,5-dihydroxy-3-{[(2S,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

C\C=C(/C)C(=O)O[C@H]1[C@H](OC(=O)C(\C)=C\C)[C@]2(CO)[C@H](O)[C@H](O)[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](C)[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)[C@@H]5CC[C@@]34C)[C@@H]2CC1(C)C

InChI Identifier

InChI=1S/C63H98O27/c1-13-25(3)52(79)89-49-50(90-53(80)26(4)14-2)63(24-65)29(21-58(49,6)7)28-15-16-33-60(10)19-18-34(59(8,9)32(60)17-20-61(33,11)62(28,12)47(75)48(63)76)84-57-46(88-55-41(73)39(71)37(69)31(22-64)83-55)43(42(74)44(86-57)51(77)78)85-56-45(36(68)30(66)23-81-56)87-54-40(72)38(70)35(67)27(5)82-54/h13-15,27,29-50,54-57,64-76H,16-24H2,1-12H3,(H,77,78)/b25-13+,26-14+/t27-,29-,30-,31+,32-,33+,34-,35-,36?,37-,38+,39-,40+,41+,42-,43-,44-,45+,46+,47-,48+,49-,50-,54-,55-,56-,57+,60-,61+,62-,63-/m0/s1

InChI Key

DEKODVOGMCTSPQ-GUJHTRFASA-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	1.73	ALOGPS
logP	1.16	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	25	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	426.73 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	308.8 m³·mol⁻¹	ChemAxon
Polarizability	133.5 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 Chakasaponin V (NP0071020)

MOL for NP0071020 (Chakasaponin V)

3D MOL for NP0071020 (Chakasaponin V)

3D SDF for NP0071020 (Chakasaponin V)

3D-SDF for NP0071020 (Chakasaponin V)

PDB for NP0071020 (Chakasaponin V)

3D PDB for NP0071020 (Chakasaponin V)

SMILES for NP0071020 (Chakasaponin V)

INCHI for NP0071020 (Chakasaponin V)

Structure for NP0071020 (Chakasaponin V)

3D Structure for NP0071020 (Chakasaponin V)