NP-MRD: Showing NP-Card for Notoginsenoside Fa (NP0071538)

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Record Information

Version

1.0

Created at

2022-04-28 16:54:27 UTC

Updated at

2022-04-28 16:54:27 UTC

NP-MRD ID

NP0071538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Notoginsenoside Fa

Description

(2S,3S,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S)-2-[(1S,2S,5R,7S,10S,11R,14S,15R,16R)-5-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5R)-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[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Notoginsenoside Fa is found in Panax japonicus , Panax notoginseng , Panax pseudo-ginseng var.japonicus and Panax pseudo-ginseng var.notoginseng . Based on a literature review very few articles have been published on (2S,3S,4R,5R,6S)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S)-2-[(1S,2S,5R,7S,10S,11R,14S,15R,16R)-5-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5R)-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[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadecan-14-yl]-6-methylhept-5-en-2-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218542D          

 86 94  0  0  1  0            999 V2000
    4.2475    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

186194  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282218542D          

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    8.0566    0.0209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8687   -0.1243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4005    0.5064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1202    1.2824    0.0000 C   0  0  1  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  2  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  1  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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    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
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M  END
> <DATABASE_ID>
NP0071538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC[C@](C)(O[C@H]1O[C@H](CO[C@H]2O[C@@H](CO)[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/C59H100O27/c1-24(2)10-9-14-59(8,86-52-47(76)42(71)40(69)31(82-52)23-78-50-46(75)41(70)37(66)28(19-60)79-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-53-48(43(72)38(67)29(20-61)80-53)85-54-49(44(73)39(68)30(21-62)81-54)84-51-45(74)36(65)27(64)22-77-51/h10,25-54,60-76H,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-,54+,56+,57-,58+,59-/m0/s1

> <INCHI_KEY>
HERICYNRBVMDFO-RQGKADFNSA-N

> <FORMULA>
C59H100O27

> <MOLECULAR_WEIGHT>
1241.422

> <EXACT_MASS>
1240.64519796

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
186

> <JCHEM_AVERAGE_POLARIZABILITY>
130.4359861115467

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-2-{[(2S)-2-[(1S,2S,5R,7S,10S,11R,14S,15R,16R)-5-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5R)-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,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.89

> <JCHEM_LOGP>
-2.6919054813333334

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.176186065608052

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.748137206438313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.672687979286131

> <JCHEM_POLAR_SURFACE_AREA>
436.2100000000001

> <JCHEM_REFRACTIVITY>
293.33989999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-2-{[(2S)-2-[(1S,2S,5R,7S,10S,11R,14S,15R,16R)-5-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5R)-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,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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      -5.519  13.881   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.729  15.407   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.396   6.038   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.557   6.309   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.977   7.735   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.922   8.951   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.342  10.377   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.816  10.588   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.287  11.593   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.764   0.984   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.331   0.781   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.897   4.562   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       8.601   0.361   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       7.241  -0.130   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       9.968   2.301   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      10.961   3.478   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      10.437   4.926   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      11.430   6.104   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.946   5.833   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.469   4.384   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.477   3.207   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      13.000   1.759   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      14.516   1.487   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      15.039   0.039   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      16.555  -0.232   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      17.548   0.945   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      17.024   2.394   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      15.508   2.665   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      18.017   3.571   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0      17.494   5.019   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0      19.064   0.674   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0      17.078  -1.680   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0      14.046  -1.138   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0      14.569  -2.587   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      13.577  -3.764   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      14.100  -5.212   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      15.616  -5.483   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      16.609  -4.306   0.000  0.00  0.00           C+0
HETATM   79  O   UNK     0      16.085  -2.858   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0      16.139  -6.932   0.000  0.00  0.00           O+0
HETATM   81  O   UNK     0      13.107  -6.390   0.000  0.00  0.00           O+0
HETATM   82  O   UNK     0      12.061  -3.493   0.000  0.00  0.00           O+0
HETATM   83  O   UNK     0      14.985   4.113   0.000  0.00  0.00           O+0
HETATM   84  O   UNK     0      13.939   7.010   0.000  0.00  0.00           O+0
HETATM   85  C   UNK     0      10.907   7.552   0.000  0.00  0.00           C+0
HETATM   86  O   UNK     0      11.900   8.729   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   55                                                  
CONECT    3    2    4   53   54                                             
CONECT    4    3    5   10                                                  
CONECT    5    4    6    7   52                                             
CONECT    6    5    1                                                       
CONECT    7    5    8   14                                                  
CONECT    8    7    9   11   51                                             
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12   18   50                                             
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   43   44                                             
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   41                                                  
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   34   42                                                       
CONECT   42   41                                                            
CONECT   43   19                                                            
CONECT   44   19   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   11                                                            
CONECT   51    8                                                            
CONECT   52    5                                                            
CONECT   53    3                                                            
CONECT   54    3                                                            
CONECT   55    2   56                                                       
CONECT   56   55   57   61                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   85                                                  
CONECT   59   58   60   84                                                  
CONECT   60   59   61   83                                                  
CONECT   61   60   56   62                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64   68                                                  
CONECT   64   63   65   73                                                  
CONECT   65   64   66   72                                                  
CONECT   66   65   67   71                                                  
CONECT   67   66   68   69                                                  
CONECT   68   67   63                                                       
CONECT   69   67   70                                                       
CONECT   70   69                                                            
CONECT   71   66                                                            
CONECT   72   65                                                            
CONECT   73   64   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76   82                                                  
CONECT   76   75   77   81                                                  
CONECT   77   76   78   80                                                  
CONECT   78   77   79                                                       
CONECT   79   78   74                                                       
CONECT   80   77                                                            
CONECT   81   76                                                            
CONECT   82   75                                                            
CONECT   83   60                                                            
CONECT   84   59                                                            
CONECT   85   58   86                                                       
CONECT   86   85                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  188    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₉H₁₀₀O₂₇

Average Mass

1241.4220 Da

Monoisotopic Mass

1240.64520 Da

IUPAC Name

(2R,3R,4R,5S,6R)-2-{[(2S)-2-[(1S,2S,5R,7S,10S,11R,14S,15R,16R)-5-{[(2R,3S,4S,5S,6R)-3-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3R,4R,5R)-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,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-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]2O[C@@H](CO)[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/C59H100O27/c1-24(2)10-9-14-59(8,86-52-47(76)42(71)40(69)31(82-52)23-78-50-46(75)41(70)37(66)28(19-60)79-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-53-48(43(72)38(67)29(20-61)80-53)85-54-49(44(73)39(68)30(21-62)81-54)84-51-45(74)36(65)27(64)22-77-51/h10,25-54,60-76H,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-,54+,56+,57-,58+,59-/m0/s1

InChI Key

HERICYNRBVMDFO-RQGKADFNSA-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
Panax pseudo-ginseng var.notoginseng	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

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	-0.89	ALOGPS
logP	-2.7	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	436.21 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	293.34 m³·mol⁻¹	ChemAxon
Polarizability	130.44 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

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

158456877

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Notoginsenoside Fa (NP0071538)

MOL for NP0071538 (Notoginsenoside Fa)

3D MOL for NP0071538 (Notoginsenoside Fa)

3D SDF for NP0071538 (Notoginsenoside Fa)

3D-SDF for NP0071538 (Notoginsenoside Fa)

PDB for NP0071538 (Notoginsenoside Fa)

3D PDB for NP0071538 (Notoginsenoside Fa)

SMILES for NP0071538 (Notoginsenoside Fa)

INCHI for NP0071538 (Notoginsenoside Fa)

Structure for NP0071538 (Notoginsenoside Fa)

3D Structure for NP0071538 (Notoginsenoside Fa)