NP-MRD: Showing NP-Card for Chikusetsusaponin 5 (NP0071032)

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Record Information

Version

2.0

Created at

2022-04-28 16:26:04 UTC

Updated at

2022-04-28 16:26:04 UTC

NP-MRD ID

NP0071032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Chikusetsusaponin 5

Description

Ginsenoside Ro 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. Chikusetsusaponin 5 is found in Achyranthes bidentata , Achyranthes fauriei, Aralia elata, Bassia indica, Colignonia scandens, Hemsleya graciliflora, Meryta lanceolata, Panax ginseng, Panax ginseng C.A.Meyer , Panax japonicum, Panax pseudoginseng, Panax pseudoginseng subsp.himalaicus.var.angustifolius. , Panax quinquefolius, Panax trifolius, Panax vietnamensis and Panax zingiberensis. Chikusetsusaponin 5 was first documented in 2021 (PMID: 35003296). Based on a literature review a small amount of articles have been published on Ginsenoside Ro (PMID: 35148079) (PMID: 35058732) (PMID: 34508801) (PMID: 34013323).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282218262D          

 67 74  0  0  1  0            999 V2000
    6.0770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4895    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.3977    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2732    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5855   -2.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6907    1.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9645    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3770    3.9849    0.0000 O   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
    6.7766   -0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 14  1  0  0  0  0
 12 15  1  1  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  1  0  0  0
 34 33  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 36 43  1  6  0  0  0
 35 44  1  1  0  0  0
 31 45  1  6  0  0  0
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 29 47  1  6  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 19 50  1  6  0  0  0
 11 51  1  6  0  0  0
  4 52  1  6  0  0  0
 52 53  2  0  0  0  0
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 55 54  1  1  0  0  0
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 58 59  1  0  0  0  0
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 55 60  1  0  0  0  0
 60 61  1  6  0  0  0
 59 62  1  1  0  0  0
 58 63  1  6  0  0  0
 57 64  1  1  0  0  0
 64 65  1  0  0  0  0
  1 66  1  0  0  0  0
  1 67  1  0  0  0  0
M  END

     RDKit          3D

143150  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282218262D          

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> <DATABASE_ID>
NP0071032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
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> <INCHI_IDENTIFIER>
InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1

> <INCHI_KEY>
NFZYDZXHKFHPGA-QQHDHSITSA-N

> <FORMULA>
C48H76O19

> <MOLECULAR_WEIGHT>
957.117

> <EXACT_MASS>
956.498080227

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
102.3031084327935

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.1053685866666676

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.904039820548087

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4135826523807378

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228428984202

> <JCHEM_POLAR_SURFACE_AREA>
312.05

> <JCHEM_REFRACTIVITY>
230.74970000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      11.344  -0.564   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   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.804   2.104   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  -0.564   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       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.742   2.920   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.510   3.643   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.516  -0.564   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.746  -1.897   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.516  -3.231   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.056  -3.231   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.826  -1.897   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.056  -0.564   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -4.826   0.770   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.366   0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.136   2.104   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -8.676   2.104   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -9.446   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.676  -0.564   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.136  -0.564   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -9.446  -1.897   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -10.986  -1.897   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0     -10.986   0.770   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -9.446   3.437   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -6.366   3.437   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      -6.366  -1.897   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      -4.826  -4.565   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.746  -4.565   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -0.206  -4.565   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -2.516  -5.898   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.574   3.437   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       9.804   4.771   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      12.114   3.437   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      12.884   4.771   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      14.424   4.771   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      15.194   6.105   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      14.424   7.438   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      12.884   7.438   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      12.114   6.105   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      10.574   6.105   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      12.114   8.772   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      15.194   8.772   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      16.734   6.105   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      17.504   7.438   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0      11.397  -2.103   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      12.650  -1.380   0.000  0.00  0.00           C+0
CONECT    1    2    6   66   67                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14   52                                             
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   19                                                  
CONECT   11   10   12   16   51                                             
CONECT   12   11    7   13   15                                             
CONECT   13   12   14                                                       
CONECT   14   13    4                                                       
CONECT   15   12                                                            
CONECT   16   11   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   10   20   50                                             
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   26                                                  
CONECT   23   22   18   24   25                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   47                                                  
CONECT   30   29   31   46                                                  
CONECT   31   30   32   45                                                  
CONECT   32   31   27   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   39                                                  
CONECT   35   34   36   44                                                  
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38   34                                                       
CONECT   40   38   41                                                       
CONECT   41   40                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
CONECT   44   35                                                            
CONECT   45   31                                                            
CONECT   46   30                                                            
CONECT   47   29   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   19                                                            
CONECT   51   11                                                            
CONECT   52    4   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   64                                                  
CONECT   58   57   59   63                                                  
CONECT   59   58   60   62                                                  
CONECT   60   59   55   61                                                  
CONECT   61   60                                                            
CONECT   62   59                                                            
CONECT   63   58                                                            
CONECT   64   57   65                                                       
CONECT   65   64                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  148    0
END

View in JSmol

Synonyms

Value	Source
Ginsenoside-ro	MeSH

Chemical Formula

C₄₈H₇₆O₁₉

Average Mass

957.1170 Da

Monoisotopic Mass

956.49808 Da

IUPAC Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R,6R)-6-{[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-({[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}carbonyl)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CC[C@@]2(CC[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]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]2C1)C(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C48H76O19/c1-43(2)14-16-48(42(61)67-40-35(58)31(54)29(52)24(20-50)63-40)17-15-46(6)21(22(48)18-43)8-9-26-45(5)12-11-27(44(3,4)25(45)10-13-47(26,46)7)64-41-37(33(56)32(55)36(65-41)38(59)60)66-39-34(57)30(53)28(51)23(19-49)62-39/h8,22-37,39-41,49-58H,9-20H2,1-7H3,(H,59,60)/t22-,23+,24+,25-,26+,27-,28+,29+,30-,31-,32-,33-,34+,35+,36-,37+,39-,40-,41+,45-,46+,47+,48-/m0/s1

InChI Key

NFZYDZXHKFHPGA-QQHDHSITSA-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
Achyranthes bidentata	Plant	KNApSAcK
Achyranthes fauriei	Plant	KNApSAcK
Aralia elata	LOTUS Database	35616633
Bassia indica	LOTUS Database	35616633
Colignonia scandens	LOTUS Database	35616633
Hemsleya graciliflora	LOTUS Database	35616633
Meryta lanceolata	LOTUS Database	35616633
Panax ginseng	LOTUS Database	35616633
Panax ginseng C.A.Meyer	Plant	KNApSAcK
Panax Japonicus	Plant	KNApSAcK
Panax pseudoginseng	LOTUS Database	35616633
Panax pseudoginseng subsp.himalaicus.var.angustifolius.	Plant	KNApSAcK
Panax quinquefolius	LOTUS Database	35616633
Panax trifolius	LOTUS Database	35616633
Panax vietnamensis	LOTUS Database	35616633
Panax zingiberensis	LOTUS Database	35616633

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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
1-o-glucuronide
O-glucuronide
Glucuronic acid or derivatives
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Fatty acyl
Dicarboxylic acid or derivatives
Pyran
Hydroxy acid
Oxane
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid
Carboxylic acid derivative
Polyol
Organic oxide
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Primary alcohol
Organooxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

triterpenoid saponin (CHEBI:67981 )
Dammarenes (C17543 )

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	2.03	ALOGPS
logP	1.11	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	312.05 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	230.75 m³·mol⁻¹	ChemAxon
Polarizability	102.3 Å³	ChemAxon
Number of Rings	8	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

C00029947

Chemspider ID

9990149

KEGG Compound ID

C17543

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11815492

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zhang H, Hua X, Zheng D, Wu H, Li C, Rao P, Wen M, Choi YE, Xue Z, Wang Y, Li Y: De Novo Biosynthesis of Oleanane-Type Ginsenosides in Saccharomyces cerevisiae Using Two Types of Glycosyltransferases from Panax ginseng. J Agric Food Chem. 2022 Feb 23;70(7):2231-2240. doi: 10.1021/acs.jafc.1c07526. Epub 2022 Feb 11. [PubMed:35148079 ]
Xu HL, Chen GH, Wu YT, Xie LP, Tan ZB, Liu B, Fan HJ, Chen HM, Huang GQ, Liu M, Zhou YC: Ginsenoside Ro, an oleanolic saponin of Panax ginseng, exerts anti-inflammatory effect by direct inhibiting toll like receptor 4 signaling pathway. J Ginseng Res. 2022 Jan;46(1):156-166. doi: 10.1016/j.jgr.2021.05.011. Epub 2021 Jun 5. [PubMed:35058732 ]
Chang H, Lv S, Yuan T, Wu H, Wang L, Sang R, Zhang C, Chen W: Identification and Analysis of Chemical Constituents and Rat Serum Metabolites in Gushuling Using UPLC-Q-TOF/MS Coupled with Novel Informatics UNIFI Platform. Evid Based Complement Alternat Med. 2021 Dec 31;2021:2894306. doi: 10.1155/2021/2894306. eCollection 2021. [PubMed:35003296 ]
Guan Y, Fan J, Sun C, Yang Y, Quan J, Zhang G, Guo N: Differences in the chemical composition of Panax ginseng roots infected with red rust. J Ethnopharmacol. 2022 Jan 30;283:114610. doi: 10.1016/j.jep.2021.114610. Epub 2021 Sep 8. [PubMed:34508801 ]
Yang Y, Zhang Y, Zhang X, Yang L, Wang Z: Ginsenoside Contents in Ginseng: Quality by Design-Coupled Two-Dimensional Liquid Chromatography Technique. J Chromatogr Sci. 2022 Feb 16;60(2):164-172. doi: 10.1093/chromsci/bmab063. [PubMed:34013323 ]

Showing NP-Card for Chikusetsusaponin 5 (NP0071032)

MOL for NP0071032 (Chikusetsusaponin 5)

3D MOL for NP0071032 (Chikusetsusaponin 5)

3D SDF for NP0071032 (Chikusetsusaponin 5)

3D-SDF for NP0071032 (Chikusetsusaponin 5)

PDB for NP0071032 (Chikusetsusaponin 5)

3D PDB for NP0071032 (Chikusetsusaponin 5)

SMILES for NP0071032 (Chikusetsusaponin 5)

INCHI for NP0071032 (Chikusetsusaponin 5)

Structure for NP0071032 (Chikusetsusaponin 5)

3D Structure for NP0071032 (Chikusetsusaponin 5)