NP-MRD: Showing NP-Card for Notoginsenoside R9 (NP0336306)

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Record Information

Version

2.0

Created at

2024-09-11 05:38:02 UTC

Updated at

2024-09-11 05:38:02 UTC

NP-MRD ID

NP0336306

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Notoginsenoside R9

Description

Based on a literature review very few articles have been published on Notoginsenoside R9.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262308102D          

 46 50  0  0  0  0            999 V2000
   -2.2979   -0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    3.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303    2.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303    0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.4416   -0.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422   -1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    2.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0106    4.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    4.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -1.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5830   -2.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545   -1.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2738   -2.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5603   -2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0680    0.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END


  Mrv2104 05262308102D          

 46 50  0  0  0  0            999 V2000
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   -1.5830   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616    1.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694    3.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1545    1.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6303    2.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1545    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    1.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2979    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    1.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266    0.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7266   -0.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4416   -0.5183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5422   -1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -0.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4822   -1.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1012    3.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8857    2.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    2.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1411    3.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2035    4.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8177    5.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0106    4.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8395    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1817    4.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -1.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -2.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -2.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5603   -1.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2738   -2.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
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 22 23  1  0  0  0  0
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 25 26  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 36 44  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 43  1  0  0  0  0
 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336306

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)(O)C\C=C\C(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1/C36H62O10/c1-31(2,43)12-9-13-36(8,44)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(39)32(3,4)29(33)21(17-35(23,34)7)45-30-28(42)27(41)26(40)22(18-37)46-30/h9,13,19-30,37-44H,10-12,14-18H2,1-8H3/b13-9+

> <INCHI_KEY>
GWXVKQQKVGTQHX-UKTHLTGXNA-N

> <FORMULA>
C36H62O10

> <MOLECULAR_WEIGHT>
654.882

> <EXACT_MASS>
654.434298196

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
74.02541483450916

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({1-[(3E)-2,6-dihydroxy-6-methylhept-3-en-2-yl]-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
1.1807879619999984

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.1583946486325

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.20555677277044

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2727339337260926

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
173.19040000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-({1-[(3E)-2,6-dihydroxy-6-methylhept-3-en-2-yl]-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      -4.289  -0.198   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.955  -0.967   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.623  -0.198   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.623   1.342   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.608   2.882   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.955   2.112   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.955   3.652   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.623   4.422   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.623   5.962   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.288   3.652   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.177   4.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.080   2.882   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.177   1.637   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.288   2.112   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.289   2.882   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.289   1.342   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.624   2.112   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.956   1.342   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -6.956  -0.198   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -8.291  -0.967   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.612  -2.148   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.624  -0.967   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.633  -2.148   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.189   6.068   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.653   5.591   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.118   5.114   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.130   7.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.636   7.375   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.113   8.839   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.126   9.478   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.620   9.158   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.300  10.665   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.939   7.652   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -2.955  -2.507   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -1.623  -3.277   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.623  -4.817   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -2.955  -5.587   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -0.288  -2.507   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       1.046  -3.277   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.378  -2.507   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.712  -3.277   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       2.378  -5.587   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       1.046  -4.817   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.288  -5.587   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.288  -7.127   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.127   0.580   0.000  0.00  0.00           C+0
CONECT    1    2   16   22                                                  
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6   14                                             
CONECT    5    4                                                            
CONECT    6    4    7   16                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   14                                                  
CONECT   11   10   12   25                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14    4   10   13   46                                             
CONECT   15   16                                                            
CONECT   16    1    6   15   17                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19                                                            
CONECT   21   22                                                            
CONECT   22    1   19   21   23                                             
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   11   24   26   27                                             
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   31                                                       
CONECT   30   31                                                            
CONECT   31   29   30   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34    2   35                                                       
CONECT   35   34   36   38                                                  
CONECT   36   35   37   44                                                  
CONECT   37   36                                                            
CONECT   38   35   39                                                       
CONECT   39   38   40   43                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   39   42   44                                                  
CONECT   44   36   43   45                                                  
CONECT   45   44                                                            
CONECT   46   14                                                            
MASTER        0    0    0    0    0    0    0    0   46    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₂O₁₀

Average Mass

654.8820 Da

Monoisotopic Mass

654.43430 Da

IUPAC Name

2-({1-[(3E)-2,6-dihydroxy-6-methylhept-3-en-2-yl]-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-({1-[(3E)-2,6-dihydroxy-6-methylhept-3-en-2-yl]-7,11-dihydroxy-3a,3b,6,6,9a-pentamethyl-dodecahydro-1H-cyclopenta[a]phenanthren-5-yl}oxy)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC(C)(O)C\C=C\C(C)(O)C1CCC2(C)C1C(O)CC1C3(C)CCC(O)C(C)(C)C3C(CC21C)OC1OC(CO)C(O)C(O)C1O

InChI Identifier

InChI=1/C36H62O10/c1-31(2,43)12-9-13-36(8,44)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(39)32(3,4)29(33)21(17-35(23,34)7)45-30-28(42)27(41)26(40)22(18-37)46-30/h9,13,19-30,37-44H,10-12,14-18H2,1-8H3/b13-9+

InChI Key

GWXVKQQKVGTQHX-UKTHLTGXNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.18	ChemAxon
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	180.3 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	173.19 m³·mol⁻¹	ChemAxon
Polarizability	74.03 Å³	ChemAxon
Number of Rings	5	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

C00030861

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Notoginsenoside R9 (NP0336306)

MOL for NP0336306 (Notoginsenoside R9)

3D MOL for NP0336306 (Notoginsenoside R9)

3D SDF for NP0336306 (Notoginsenoside R9)

3D-SDF for NP0336306 (Notoginsenoside R9)

PDB for NP0336306 (Notoginsenoside R9)

3D PDB for NP0336306 (Notoginsenoside R9)

SMILES for NP0336306 (Notoginsenoside R9)

INCHI for NP0336306 (Notoginsenoside R9)

Structure for NP0336306 (Notoginsenoside R9)

3D Structure for NP0336306 (Notoginsenoside R9)