NP-MRD: Showing NP-Card for Notoginsenoside Fc (NP0071539)

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Record Information

Version

2.0

Created at

2022-04-28 16:54:30 UTC

Updated at

2022-04-28 16:54:30 UTC

NP-MRD ID

NP0071539

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Notoginsenoside Fc

Description

AKOS037514755 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. Notoginsenoside Fc is found in Panax japonicus , Panax notoginseng and Panax pseudo-ginseng var.japonicus . Based on a literature review very few articles have been published on AKOS037514755.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218542D          

 84 92  0  0  1  0            999 V2000
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M  END

     RDKit          3D

182190  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282218542D          

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    6.1232    3.2699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2157    2.3487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.0566    0.0209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8687   -0.1243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4005    0.5064    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1202    1.2824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3081    1.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6520    1.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3717    2.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2126    0.3612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1490   -0.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5247   -0.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050   -1.3857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2732   -2.0164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5535   -2.7923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3656   -2.9375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8975   -2.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6172   -1.5309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4611   -1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278    2.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4672    3.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8429    4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748    4.6765    0.0000 O   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>
NP0071539

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@@]21C

> <INCHI_IDENTIFIER>
InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)41(69)40(68)31(80-51)23-77-49-44(72)36(64)27(62)21-75-49)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-52-47(42(70)38(66)29(19-59)78-52)83-53-48(43(71)39(67)30(20-60)79-53)82-50-45(73)37(65)28(63)22-76-50/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26-,27+,28+,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+,55+,56-,57-,58-/m1/s1

> <INCHI_KEY>
XBGLCVZQMWKHFC-UBJQIMRZSA-N

> <FORMULA>
C58H98O26

> <MOLECULAR_WEIGHT>
1211.396

> <EXACT_MASS>
1210.634633276

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
182

> <JCHEM_AVERAGE_POLARIZABILITY>
126.96190796341892

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R)-2-[(1R,2R,5S,7S,10R,11R,14R,15S,16R)-5-{[(2S,3R,4R,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-2.061570539333335

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.177259123856281

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.749247155021433

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672678209555623

> <JCHEM_POLAR_SURFACE_AREA>
415.9800000000001

> <JCHEM_REFRACTIVITY>
287.37739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R)-2-[(1R,2R,5S,7S,10R,11R,14R,15S,16R)-5-{[(2S,3R,4R,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <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       7.929   4.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.452   2.572   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.459   1.394   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.943   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.420   3.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.413   4.291   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.904   3.385   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.911   2.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.434   0.759   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.950   0.488   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.395   2.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.872   3.927   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.865   5.104   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.381   4.833   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.342   6.553   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.667   3.877   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.095   2.398   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.179   1.534   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.612   5.093   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.828   4.148   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.255   4.728   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.465   6.254   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.892   6.834   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.108   5.889   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -6.897   4.363   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.470   3.783   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -5.260   2.257   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -8.113   3.418   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -8.534   6.469   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.102   8.359   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -7.529   8.940   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -7.739  10.465   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.524  11.410   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.734  12.936   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.161  13.516   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.377  12.571   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.166  11.046   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -10.382  10.100   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0     -10.803  13.151   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -8.371  15.042   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.396   6.038   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.557   6.309   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -1.977   7.735   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.922   8.951   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -2.342  10.377   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.816  10.588   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.287  11.593   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.331   0.781   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      13.000   1.759   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      14.516   1.487   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      15.039   0.039   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      16.555  -0.232   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      17.548   0.945   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      17.024   2.394   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      15.508   2.665   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      18.017   3.571   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      17.494   5.019   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      19.064   0.674   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0      17.078  -1.680   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      14.046  -1.138   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0      14.569  -2.587   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      13.577  -3.764   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      14.100  -5.212   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      15.616  -5.483   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      16.609  -4.306   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      16.085  -2.858   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0      16.139  -6.932   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0      13.107  -6.390   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      12.061  -3.493   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      10.907   7.552   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      11.900   8.729   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   53                                                  
CONECT    3    2    4   51   52                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   50                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   49                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   48                                             
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13    7                                                       
CONECT   15   13                                                            
CONECT   16   12   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17   11                                                       
CONECT   19   16   20   41   42                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   21   27                                                  
CONECT   27   26                                                            
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   32   38                                                  
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   35                                                            
CONECT   41   19                                                            
CONECT   42   19   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
CONECT   48   11                                                            
CONECT   49    8                                                            
CONECT   50    5                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    2   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   83                                                  
CONECT   57   56   58   82                                                  
CONECT   58   57   59   81                                                  
CONECT   59   58   54   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   66                                                  
CONECT   62   61   63   71                                                  
CONECT   63   62   64   70                                                  
CONECT   64   63   65   69                                                  
CONECT   65   64   66   67                                                  
CONECT   66   65   61                                                       
CONECT   67   65   68                                                       
CONECT   68   67                                                            
CONECT   69   64                                                            
CONECT   70   63                                                            
CONECT   71   62   72                                                       
CONECT   72   71   73   77                                                  
CONECT   73   72   74   80                                                  
CONECT   74   73   75   79                                                  
CONECT   75   74   76   78                                                  
CONECT   76   75   77                                                       
CONECT   77   76   72                                                       
CONECT   78   75                                                            
CONECT   79   74                                                            
CONECT   80   73                                                            
CONECT   81   58                                                            
CONECT   82   57                                                            
CONECT   83   56   84                                                       
CONECT   84   83                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  184    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₈O₂₆

Average Mass

1211.3960 Da

Monoisotopic Mass

1210.63463 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{[(2R)-2-[(1R,2R,5S,7S,10R,11R,14R,15S,16R)-5-{[(2S,3R,4R,5R,6R)-3-{[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2S,3R,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxan-2-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-16-hydroxy-2,6,6,10,11-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-6-({[(2S,3S,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(C)=CCC[C@@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4OC[C@H](O)[C@@H](O)[C@H]4O)C(C)(C)[C@H]3CC[C@@]21C

InChI Identifier

InChI=1S/C58H98O26/c1-24(2)10-9-14-58(8,84-51-46(74)41(69)40(68)31(80-51)23-77-49-44(72)36(64)27(62)21-75-49)25-11-16-57(7)35(25)26(61)18-33-55(5)15-13-34(54(3,4)32(55)12-17-56(33,57)6)81-52-47(42(70)38(66)29(19-59)78-52)83-53-48(43(71)39(67)30(20-60)79-53)82-50-45(73)37(65)28(63)22-76-50/h10,25-53,59-74H,9,11-23H2,1-8H3/t25-,26-,27+,28+,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+,55+,56-,57-,58-/m1/s1

InChI Key

XBGLCVZQMWKHFC-UBJQIMRZSA-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
Panax Japonicus	Plant	KNApSAcK
Panax notoginseng	Plant	KNApSAcK
Panax pseudo-ginseng var.japonicus	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
Steroidal glycoside
Oligosaccharide
14-alpha-methylsteroid
Hydroxysteroid
12-hydroxysteroid
Steroid
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
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	-0.73	ALOGPS
logP	-2.1	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	415.98 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	287.38 m³·mol⁻¹	ChemAxon
Polarizability	126.96 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

82963965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

138392135

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Notoginsenoside Fc (NP0071539)

MOL for NP0071539 (Notoginsenoside Fc)

3D MOL for NP0071539 (Notoginsenoside Fc)

3D SDF for NP0071539 (Notoginsenoside Fc)

3D-SDF for NP0071539 (Notoginsenoside Fc)

PDB for NP0071539 (Notoginsenoside Fc)

3D PDB for NP0071539 (Notoginsenoside Fc)

SMILES for NP0071539 (Notoginsenoside Fc)

INCHI for NP0071539 (Notoginsenoside Fc)

Structure for NP0071539 (Notoginsenoside Fc)

3D Structure for NP0071539 (Notoginsenoside Fc)