NP-MRD: Showing NP-Card for Cynascyroside B (NP0078425)

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Record Information

Version

2.0

Created at

2022-04-28 23:30:39 UTC

Updated at

2022-04-28 23:30:39 UTC

NP-MRD ID

NP0078425

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cynascyroside B

Description

(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-{[(2R,4R,5S,6S)-4-methoxy-5-{[(2R,4R,5S,6S)-4-methoxy-5-{[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-one belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. Cynascyroside B is found in Cynanchum ascyrifolium. Based on a literature review very few articles have been published on (2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-{[(2R,4R,5S,6S)-4-methoxy-5-{[(2R,4R,5S,6S)-4-methoxy-5-{[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201302D          

 65 72  0  0  1  0            999 V2000
    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
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    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
    1.5395    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.3020    1.1270    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
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   -1.4205   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2020    3.9849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.4395    4.6993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0270    5.4138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2020    5.4138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7895    4.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7895    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4395    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2645    6.1283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6770    6.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5020    6.8427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    1.9520   -0.3020    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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  6  0  0  0
 20 23  1  1  0  0  0
 24 23  1  6  0  0  0
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 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
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 30 31  1  0  0  0  0
 27 32  1  1  0  0  0
 33 32  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 50 51  1  0  0  0  0
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 49 54  1  0  0  0  0
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 60 61  1  0  0  0  0
 35 62  1  6  0  0  0
 62 63  1  0  0  0  0
 26 64  1  6  0  0  0
  2 65  1  1  0  0  0
M  END

     RDKit          3D

137144  0  0  0  0  0  0  0  0999 V2000
    4.0928   -3.4536    1.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0741   -1.4275    0.6253 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.9631   -0.2702   -0.1299 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.1903   -1.4353   -0.8116 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304292201302D          

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M  END
> <DATABASE_ID>
NP0078425

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CO[C@@H]1C[C@@H](O[C@@H]2CC3=CC[C@@H]4[C@H](CC[C@H](C5=C(C)OC=C5)C4=O)[C@@]3(C)C[C@H]2O)O[C@@H](C)[C@@H]1O[C@@H]1C[C@@H](OC)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C47H72O18/c1-21-26(13-14-57-21)27-11-12-29-28(39(27)50)10-9-25-15-31(30(49)19-47(25,29)5)61-36-16-32(54-6)43(22(2)58-36)63-37-17-33(55-7)44(23(3)59-37)64-38-18-34(56-8)45(24(4)60-38)65-46-42(53)41(52)40(51)35(20-48)62-46/h9,13-14,22-24,27-38,40-46,48-49,51-53H,10-12,15-20H2,1-8H3/t22-,23-,24-,27+,28+,29-,30+,31+,32+,33+,34+,35+,36+,37+,38-,40+,41-,42+,43-,44-,45-,46-,47-/m0/s1

> <INCHI_KEY>
UDXYGRVMRBJWDC-HRKDZGAUSA-N

> <FORMULA>
C47H72O18

> <MOLECULAR_WEIGHT>
925.075

> <EXACT_MASS>
924.471865478

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
137

> <JCHEM_AVERAGE_POLARIZABILITY>
100.39841663406378

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-{[(2R,4R,5S,6S)-4-methoxy-5-{[(2R,4R,5S,6S)-4-methoxy-5-{[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-one

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.8811843030000013

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.087789567063055

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195585866630433

> <JCHEM_PKA_STRONGEST_BASIC>
-2.790063382232867

> <JCHEM_POLAR_SURFACE_AREA>
232.88999999999996

> <JCHEM_REFRACTIVITY>
226.6996

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,4aS,4bR,6R,7R,10aR)-6-hydroxy-7-{[(2R,4R,5S,6S)-4-methoxy-5-{[(2R,4R,5S,6S)-4-methoxy-5-{[(2S,4R,5S,6S)-4-methoxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4b-methyl-2-(2-methylfuran-3-yl)-2,3,4,4a,5,6,7,8,10,10a-decahydrophenanthren-1-one

> <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  C   UNK     0       5.184  -0.564   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.414   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.184   2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.414   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.874   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.104   2.104   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.206   0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.564   2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.206   3.437   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.746   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.652  -0.476   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.116  -0.000   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.116   1.540   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.652   2.016   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.176  -1.941   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.724   2.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.494   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.724  -0.564   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.494  -1.897   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.034   0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       9.804   2.104   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.344   2.104   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.114   3.437   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.344   4.771   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.804   4.771   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  O   UNK     0       9.034   6.105   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.494   6.105   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.114   6.105   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      13.654   6.105   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.424   4.771   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.964   4.771   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.734   6.105   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      15.964   7.438   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      14.424   7.438   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.734   8.772   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      18.274   6.105   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      19.044   7.438   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.584   7.438   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.354   8.772   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      20.584  10.106   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.044  10.106   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      18.274   8.772   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      18.274  11.439   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      21.354  11.439   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      22.894  11.439   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      23.664  12.773   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      25.204  12.773   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      25.974  11.439   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      25.204  10.106   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      23.664  10.106   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      25.974   8.772   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      27.514   8.772   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0      27.514  11.439   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      25.974  14.107   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      22.894  14.107   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      22.894   8.772   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      23.664   7.438   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      16.734   3.437   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      18.274   3.437   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      13.654   3.437   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3    7   65                                             
CONECT    3    2    4   19                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    2    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10    6   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   17                                                  
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13                                                       
CONECT   18   14                                                            
CONECT   19    3   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20    1   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   64                                                  
CONECT   27   26   28   32                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30                                                            
CONECT   32   27   33                                                       
CONECT   33   32   34   38                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   62                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   33                                                       
CONECT   39   37                                                            
CONECT   40   36   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   60                                                  
CONECT   44   43   45   48                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45   41                                                       
CONECT   47   45                                                            
CONECT   48   44   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   59                                                  
CONECT   51   50   52   58                                                  
CONECT   52   51   53   57                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53   49                                                       
CONECT   55   53   56                                                       
CONECT   56   55                                                            
CONECT   57   52                                                            
CONECT   58   51                                                            
CONECT   59   50                                                            
CONECT   60   43   61                                                       
CONECT   61   60                                                            
CONECT   62   35   63                                                       
CONECT   63   62                                                            
CONECT   64   26                                                            
CONECT   65    2                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  144    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₇₂O₁₈

Average Mass

925.0750 Da

Monoisotopic Mass

924.47187 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@@H](O[C@@H]2CC3=CC[C@@H]4[C@H](CC[C@H](C5=C(C)OC=C5)C4=O)[C@@]3(C)C[C@H]2O)O[C@@H](C)[C@@H]1O[C@@H]1C[C@@H](OC)[C@@H](O[C@H]2C[C@@H](OC)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](C)O2)[C@H](C)O1

InChI Identifier

InChI=1S/C47H72O18/c1-21-26(13-14-57-21)27-11-12-29-28(39(27)50)10-9-25-15-31(30(49)19-47(25,29)5)61-36-16-32(54-6)43(22(2)58-36)63-37-17-33(55-7)44(23(3)59-37)64-38-18-34(56-8)45(24(4)60-38)65-46-42(53)41(52)40(51)35(20-48)62-46/h9,13-14,22-24,27-38,40-46,48-49,51-53H,10-12,15-20H2,1-8H3/t22-,23-,24-,27+,28+,29-,30+,31+,32+,33+,34+,35+,36+,37+,38-,40+,41-,42+,43-,44-,45-,46-,47-/m0/s1

InChI Key

UDXYGRVMRBJWDC-HRKDZGAUSA-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
Cynanchum ascyrifolium	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Hydrophenanthrene
Phenanthrene
Glycosyl compound
O-glycosyl compound
Oxane
Cyclic alcohol
Furan
Heteroaromatic compound
Secondary alcohol
Ketone
Acetal
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Primary alcohol
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	1.88	ALOGPS
logP	2.88	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	232.89 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	226.7 m³·mol⁻¹	ChemAxon
Polarizability	100.4 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

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

162918529

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Cynascyroside B (NP0078425)

MOL for NP0078425 (Cynascyroside B)

3D MOL for NP0078425 (Cynascyroside B)

3D SDF for NP0078425 (Cynascyroside B)

3D-SDF for NP0078425 (Cynascyroside B)

PDB for NP0078425 (Cynascyroside B)

3D PDB for NP0078425 (Cynascyroside B)

SMILES for NP0078425 (Cynascyroside B)

INCHI for NP0078425 (Cynascyroside B)

Structure for NP0078425 (Cynascyroside B)

3D Structure for NP0078425 (Cynascyroside B)