NP-MRD: Showing NP-Card for (-)-Ciwujianoside C4 (NP0074225)

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Record Information

Version

1.0

Created at

2022-04-28 19:23:19 UTC

Updated at

2022-04-28 19:23:19 UTC

NP-MRD ID

NP0074225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Ciwujianoside C4

Description

CHEMBL3981731 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. (-)-Ciwujianoside C4 is found in Acanthopanax senticosus and Eleutherococcus senticosus Rupr.and Maxim. . Based on a literature review very few articles have been published on CHEMBL3981731.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221232D          

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M  END

     RDKit          3D

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M  END


  Mrv1652304282221232D          

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    3.1895   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882   -1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058   -1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3145    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5520    2.5559    0.0000 C   0  0  1  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
    8.5520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9645    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0270    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    1.8414    0.0000 C   0  0  0  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
   11.4395   -1.0164    0.0000 O   0  0  0  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
    9.7895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9645    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 72 87  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0074225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2COC(C)=O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C61H98O26/c1-25-36(64)40(68)44(72)51(80-25)85-48-32(24-77-27(3)62)83-50(47(75)43(48)71)79-23-31-39(67)42(70)46(74)53(82-31)87-55(76)61-19-17-56(4,5)21-29(61)28-11-12-34-58(8)15-14-35(57(6,7)33(58)13-16-60(34,10)59(28,9)18-20-61)84-54-49(38(66)30(63)22-78-54)86-52-45(73)41(69)37(65)26(2)81-52/h11,25-26,29-54,63-75H,12-24H2,1-10H3/t25-,26-,29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,58-,59+,60+,61-/m0/s1

> <INCHI_KEY>
RHHSFOQSESHVRS-WYRPNKAHSA-N

> <FORMULA>
C61H98O26

> <MOLECULAR_WEIGHT>
1247.429

> <EXACT_MASS>
1246.634633276

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
185

> <JCHEM_AVERAGE_POLARIZABILITY>
131.81802864464268

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(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}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
0.40870304299999877

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.08225996709235

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.672251687875518

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6765067029821505

> <JCHEM_POLAR_SURFACE_AREA>
398.66000000000014

> <JCHEM_REFRACTIVITY>
295.8105

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(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}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

> <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   2.104   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  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804  -0.564   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   2.104   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       7.494  -1.897   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.034  -1.897   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.414  -1.897   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564   2.104   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      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.104  -3.231   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -0.206  -1.897   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -0.976  -3.231   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.516  -3.231   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.286  -4.565   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.516  -5.898   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.976  -5.898   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.206  -4.565   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.334  -4.565   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -0.206  -7.232   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -3.286  -7.232   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -4.826  -4.565   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -5.596  -5.898   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -7.136  -5.898   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -7.906  -7.232   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.446  -7.232   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.216  -5.898   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.446  -4.565   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.906  -4.565   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -10.216  -3.231   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.446  -1.897   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.216  -0.564   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0     -11.756  -0.564   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -11.756  -5.898   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -12.526  -7.232   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -14.066  -7.232   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -14.836  -8.566   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -14.066  -9.899   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -12.526  -9.899   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0     -11.756  -8.566   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0     -11.756 -11.233   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -14.836 -11.233   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0     -16.376  -8.566   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0     -14.836  -5.898   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -10.216  -8.566   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -7.136  -8.566   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       5.954  -1.897   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       6.885  -2.095   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.264   2.104   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      14.424   2.104   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      13.654   3.437   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      16.734   3.437   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      15.964   2.104   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      19.044  -0.564   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM   81  O   UNK     0      19.044   2.104   0.000  0.00  0.00           O+0
HETATM   82  C   UNK     0      21.354   3.437   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      21.354  -1.897   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM   87  O   UNK     0      16.734   6.105   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   68                                                  
CONECT    3    2    4   66   67                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   65                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   64                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   63                                             
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    7                                                       
CONECT   15   12   16   22                                                  
CONECT   16   15   17   19   25                                             
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23   24                                             
CONECT   22   21   15                                                       
CONECT   23   21                                                            
CONECT   24   21                                                            
CONECT   25   16   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   28   34                                                  
CONECT   34   33                                                            
CONECT   35   32                                                            
CONECT   36   31                                                            
CONECT   37   30   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   62                                                  
CONECT   41   40   42   61                                                  
CONECT   42   41   43   50                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   42   51                                                       
CONECT   51   50   52   56                                                  
CONECT   52   51   53   60                                                  
CONECT   53   52   54   59                                                  
CONECT   54   53   55   58                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55   51                                                       
CONECT   57   55                                                            
CONECT   58   54                                                            
CONECT   59   53                                                            
CONECT   60   52                                                            
CONECT   61   41                                                            
CONECT   62   40                                                            
CONECT   63   11                                                            
CONECT   64    8                                                            
CONECT   65    5                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    2   69                                                       
CONECT   69   68   70   74                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   87                                                  
CONECT   73   72   74   86                                                  
CONECT   74   73   69   75                                                  
CONECT   75   74   76                                                       
CONECT   76   75   77   81                                                  
CONECT   77   76   78   85                                                  
CONECT   78   77   79   84                                                  
CONECT   79   78   80   83                                                  
CONECT   80   79   81   82                                                  
CONECT   81   80   76                                                       
CONECT   82   80                                                            
CONECT   83   79                                                            
CONECT   84   78                                                            
CONECT   85   77                                                            
CONECT   86   73                                                            
CONECT   87   72                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  192    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₁H₉₈O₂₆

Average Mass

1247.4290 Da

Monoisotopic Mass

1246.63463 Da

IUPAC Name

(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(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}-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate

Traditional Name

(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R,5S,6R)-6-[(acetyloxy)methyl]-3,4-dihydroxy-5-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]oxy}methyl)-3,4,5-trihydroxyoxan-2-yl (4aS,6aS,6bR,8aR,10S,12aR,12bR,14bS)-10-{[(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}-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylate

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O[C@@H]8OC[C@H](O)[C@H](O)[C@H]8O[C@@H]8O[C@@H](C)[C@H](O)[C@@H](O)[C@H]8O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2COC(C)=O)[C@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C61H98O26/c1-25-36(64)40(68)44(72)51(80-25)85-48-32(24-77-27(3)62)83-50(47(75)43(48)71)79-23-31-39(67)42(70)46(74)53(82-31)87-55(76)61-19-17-56(4,5)21-29(61)28-11-12-34-58(8)15-14-35(57(6,7)33(58)13-16-60(34,10)59(28,9)18-20-61)84-54-49(38(66)30(63)22-78-54)86-52-45(73)41(69)37(65)26(2)81-52/h11,25-26,29-54,63-75H,12-24H2,1-10H3/t25-,26-,29-,30-,31+,32+,33-,34+,35-,36-,37-,38-,39+,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,51-,52-,53-,54-,58-,59+,60+,61-/m0/s1

InChI Key

RHHSFOQSESHVRS-WYRPNKAHSA-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
Eleutherococcus senticosus	Plant	KNApSAcK
Eleutherococcus senticosus Rupr.and Maxim.	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
Glycosyl compound
O-glycosyl compound
Dicarboxylic acid or derivatives
Oxane
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
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	1.74	ALOGPS
logP	0.41	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	11.67	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	398.66 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	295.81 m³·mol⁻¹	ChemAxon
Polarizability	131.82 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10252134

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21626482

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Ciwujianoside C4 (NP0074225)

MOL for NP0074225 ((-)-Ciwujianoside C4)

3D MOL for NP0074225 ((-)-Ciwujianoside C4)

3D SDF for NP0074225 ((-)-Ciwujianoside C4)

3D-SDF for NP0074225 ((-)-Ciwujianoside C4)

PDB for NP0074225 ((-)-Ciwujianoside C4)

3D PDB for NP0074225 ((-)-Ciwujianoside C4)

SMILES for NP0074225 ((-)-Ciwujianoside C4)

INCHI for NP0074225 ((-)-Ciwujianoside C4)

Structure for NP0074225 ((-)-Ciwujianoside C4)

3D Structure for NP0074225 ((-)-Ciwujianoside C4)