NP-MRD: Showing NP-Card for Cynarasaponin F (NP0084823)

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Record Information

Version

2.0

Created at

2022-04-29 05:27:39 UTC

Updated at

2022-04-29 05:27:39 UTC

NP-MRD ID

NP0084823

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cynarasaponin F

Description

Cynarasaponin F is found in Cynara cardunculus .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207272D          

 58 64  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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   -3.0056   -2.5746   -0.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0551    0.2893   -2.9368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8760   -0.8903   -3.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
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 46102  1  0
 46103  1  0
 47104  1  0
 47105  1  0
 47106  1  0
M  END


  Mrv1652304292207272D          

 58 64  0  0  1  0            999 V2000
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   11.0270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4395    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2020    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.0770   -0.3020    0.0000 C   0  0  0  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
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    4.4270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0145    1.8414    0.0000 C   0  0  0  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
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 H   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  0  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
    2.6907    1.9475    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
    1.5395    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    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
   -0.9355    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6645    1.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1058    1.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    1.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 11 21  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
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 26 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  1  0  0  0
 31 33  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  6  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 31 38  1  0  0  0  0
 38 39  1  6  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  1  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 42 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 48 49  1  1  0  0  0
 48 50  1  0  0  0  0
 50 51  1  6  0  0  0
 50 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 42 54  1  0  0  0  0
 28 55  1  6  0  0  0
 28 56  1  0  0  0  0
 23 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084823

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)[C@@H](O)C[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CCC(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C(O)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C41H64O14/c1-18-19(2)26-20-8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,7)39(20,6)14-15-41(26,36(50)51)16-21(18)42)53-35-32(29(46)28(45)31(54-35)33(48)49)55-34-30(47)27(44)22(43)17-52-34/h8,18-19,21-32,34-35,42-47H,9-17H2,1-7H3,(H,48,49)(H,50,51)/t18-,19-,21-,22-,23-,24+,25?,26-,27-,28-,29-,30+,31-,32+,34-,35?,38-,39+,40+,41+/m0/s1

> <INCHI_KEY>
VCNMKNJFULJAPB-XXRUTFLBSA-N

> <FORMULA>
C41H64O14

> <MOLECULAR_WEIGHT>
780.949

> <EXACT_MASS>
780.429606741

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
84.57918985162738

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[(4aR,6aR,6bS,8aR,10S,11S,12R,12aS,14aR,14bR)-8a-carboxy-10-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-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)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
2.681978801333332

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.671363264990528

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.437676030173868

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580682616755

> <JCHEM_POLAR_SURFACE_AREA>
232.89999999999995

> <JCHEM_REFRACTIVITY>
194.02200000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(4aR,6aR,6bS,8aR,10S,11S,12R,12aS,14aR,14bR)-8a-carboxy-10-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0      22.894   0.770   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      21.354   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.584  -0.564   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      19.044  -0.564   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      20.584   2.104   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      21.354   3.437   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      19.044   2.104   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      18.274   3.437   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      18.274   0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      16.734   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      15.964  -0.564   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.734  -1.897   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      18.274  -1.897   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      15.964  -3.231   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      16.734  -4.565   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      14.424  -3.231   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.654  -4.565   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      12.114  -4.565   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      14.424  -5.898   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      13.654  -1.897   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.424  -0.564   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.654   0.770   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.114   0.770   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.344  -0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.804  -0.564   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.034   0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.264  -0.564   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.034   3.437   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.494   3.437   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   34  H   UNK     0       5.954   0.770   0.000  0.00  0.00           H+0
HETATM   35  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.023   3.635   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334   3.437   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.104   4.771   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM   47  H   UNK     0       3.644  -0.564   0.000  0.00  0.00           H+0
HETATM   48  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.874  -1.897   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.206  -1.897   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.746   0.770   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   55  H   UNK     0      10.574   3.437   0.000  0.00  0.00           H+0
HETATM   56  C   UNK     0      11.344   2.104   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      11.397   3.643   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.650   2.920   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3    9                                                       
CONECT    5    2    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   21                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   20                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   16   21                                                       
CONECT   21   11   20   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   56                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   33                                             
CONECT   27   26                                                            
CONECT   28   26   29   55   56                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   38                                             
CONECT   32   31                                                            
CONECT   33   31   26   34   35                                             
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   31   39   40                                             
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   46   54                                             
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   42   37   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   42                                                       
CONECT   55   28                                                            
CONECT   56   28   23   57   58                                             
CONECT   57   56                                                            
CONECT   58   56                                                            
MASTER        0    0    0    0    0    0    0    0   58    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₁H₆₄O₁₄

Average Mass

780.9490 Da

Monoisotopic Mass

780.42961 Da

IUPAC Name

(2S,3S,4S,5R)-6-{[(4aR,6aR,6bS,8aR,10S,11S,12R,12aS,14aR,14bR)-8a-carboxy-10-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-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)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-6-{[(4aR,6aR,6bS,8aR,10S,11S,12R,12aS,14aR,14bR)-8a-carboxy-10-hydroxy-4,4,6a,6b,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl]oxy}-3,4-dihydroxy-5-{[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@@H](C)[C@H](C)[C@@H](O)C[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)CCC(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O)C(O)=O)C2(C)C

InChI Identifier

InChI=1S/C41H64O14/c1-18-19(2)26-20-8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,7)39(20,6)14-15-41(26,36(50)51)16-21(18)42)53-35-32(29(46)28(45)31(54-35)33(48)49)55-34-30(47)27(44)22(43)17-52-34/h8,18-19,21-32,34-35,42-47H,9-17H2,1-7H3,(H,48,49)(H,50,51)/t18-,19-,21-,22-,23-,24+,25?,26-,27-,28-,29-,30+,31-,32+,34-,35?,38-,39+,40+,41+/m0/s1

InChI Key

VCNMKNJFULJAPB-XXRUTFLBSA-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
Cynara cardunculus	Plant	KNApSAcK

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	2.54	ALOGPS
logP	2.68	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.44	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	232.9 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	194.02 m³·mol⁻¹	ChemAxon
Polarizability	84.58 Å³	ChemAxon
Number of Rings	7	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

Not Available

References

General References

Not Available

Showing NP-Card for Cynarasaponin F (NP0084823)

MOL for NP0084823 (Cynarasaponin F)

3D MOL for NP0084823 (Cynarasaponin F)

3D SDF for NP0084823 (Cynarasaponin F)

3D-SDF for NP0084823 (Cynarasaponin F)

PDB for NP0084823 (Cynarasaponin F)

3D PDB for NP0084823 (Cynarasaponin F)

SMILES for NP0084823 (Cynarasaponin F)

INCHI for NP0084823 (Cynarasaponin F)

Structure for NP0084823 (Cynarasaponin F)

3D Structure for NP0084823 (Cynarasaponin F)