NP-MRD: Showing NP-Card for stryspinoside (NP0028526)

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Record Information

Version

2.0

Created at

2021-06-19 20:23:35 UTC

Updated at

2021-06-29 23:55:22 UTC

NP-MRD ID

NP0028526

Secondary Accession Numbers

None

Natural Product Identification

Common Name

stryspinoside

Provided By

JEOL Database JEOL Logo

Description

stryspinoside is found in Strychnos spinosa. stryspinoside was first documented in 2005 (Itoh, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122233D          

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     RDKit          3D

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M  END


  Mrv1652306192122233D          

 61 64  0  0  0  0            999 V2000
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    1.6575   -3.5115    2.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7232   -5.4419    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
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 19 20  1  0  0  0  0
 29 24  1  0  0  0  0
 28 27  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
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 26 21  1  0  0  0  0
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 24 23  1  0  0  0  0
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 29 30  1  0  0  0  0
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 30 31  2  0  0  0  0
 19 17  1  0  0  0  0
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  5  3  1  0  0  0  0
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  3  2  1  0  0  0  0
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  3  4  2  0  0  0  0
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  2  1  1  0  0  0  0
  8  9  1  0  0  0  0
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  1 36  1  0  0  0  0
 14 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0028526

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]4([H])C(=C([H])O[C@]([H])(C4([H])[H])[C@@]23[H])C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28O12/c1-28-18(26)10-6-30-12-4-8(10)3-9-11(19(27)29-2)7-31-20(14(9)12)33-21-17(25)16(24)15(23)13(5-22)32-21/h6-9,12-17,20-25H,3-5H2,1-2H3/t8-,9-,12-,13+,14+,15+,16-,17+,20+,21-/m1/s1

> <INCHI_KEY>
IKHUTBGZCJCCQG-PVEZUNCDSA-N

> <FORMULA>
C21H28O12

> <MOLECULAR_WEIGHT>
472.443

> <EXACT_MASS>
472.158076342

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
45.56047105207322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6,10-dimethyl (1R,2S,3S,7S,9R)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12-dioxatricyclo[7.3.1.0^{2,7}]trideca-5,10-diene-6,10-dicarboxylate

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.2135974526666664

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.198724323887358

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207029971978926

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981084760188039

> <JCHEM_POLAR_SURFACE_AREA>
170.44

> <JCHEM_REFRACTIVITY>
105.67259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,10-dimethyl (1R,2S,3S,7S,9R)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12-dioxatricyclo[7.3.1.0^{2,7}]trideca-5,10-diene-6,10-dicarboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 61 64  0  0  0  0  0  0  0  0999 V2000
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    4.7232   -5.4419    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
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 22  5  1  0
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 21  8  1  0
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 21 50  1  6
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 11 10  1  0
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  1 34  1  0
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  1 36  1  0
 14 43  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.424  -2.422  -1.218  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.289  -2.034  -0.443  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.143  -1.938  -1.162  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.030  -2.135  -2.362  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.998  -1.621  -0.277  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.168  -0.722   0.703  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.187  -0.256   1.537  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.158  -0.528   1.116  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.559   0.376   0.079  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.745   1.710   0.552  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.303   2.590  -0.489  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.432   3.973  -0.154  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.854   4.792  -1.317  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.998   6.190  -1.078  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.902   4.337   0.112  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.064   5.686   0.567  0.00  0.00           O+0
HETATM   17  C   UNK     0      -3.467   3.418   1.194  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.877   3.652   1.357  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.240   1.947   0.852  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.710   1.147   1.949  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.358  -1.957   0.585  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.342  -2.259  -0.554  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.299  -3.777  -0.883  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.313  -4.712   0.338  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.555  -4.409   1.176  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.382  -2.998   1.733  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.242  -2.926   2.607  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.844  -3.695   2.265  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.902  -4.523   1.210  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.126  -5.289   0.864  0.00  0.00           C+0
HETATM   31  O   UNK     0       2.188  -6.047  -0.093  0.00  0.00           O+0
HETATM   32  O   UNK     0       3.138  -5.029   1.728  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.348  -5.727   1.432  0.00  0.00           C+0
HETATM   34  H   UNK     0       4.264  -3.408  -1.664  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.286  -2.482  -0.548  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.634  -1.675  -1.989  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.115  -0.259   0.953  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.801  -0.387   1.991  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.131   1.891   1.444  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.834   4.194   0.741  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.209   4.560  -1.446  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.360   4.542  -2.256  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.517   6.642  -1.797  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.498   4.230  -0.802  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.458   6.237   0.022  0.00  0.00           H+0
HETATM   46  H   UNK     0      -3.019   3.652   2.168  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.963   4.627   1.395  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.846   1.663  -0.018  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.599   1.503   2.152  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.353  -2.002   0.117  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.711  -1.760  -1.463  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.191  -4.005  -1.485  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.551  -4.026  -1.527  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.380  -5.753  -0.002  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.640  -5.133   1.997  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.468  -4.487   0.574  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.250  -2.777   2.367  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.658  -3.511   2.957  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.192  -6.809   1.491  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.094  -5.444   2.179  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.723  -5.442   0.444  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    3   22    6                                                  
CONECT    6    7    5   37                                                  
CONECT    7    8    6                                                       
CONECT    8   21    9    7   38                                             
CONECT    9    8   10                                                       
CONECT   10   19   11    9   39                                             
CONECT   11   12   10                                                       
CONECT   12   15   11   13   40                                             
CONECT   13   14   12   41   42                                             
CONECT   14   13   43                                                       
CONECT   15   16   17   12   44                                             
CONECT   16   15   45                                                       
CONECT   17   18   19   15   46                                             
CONECT   18   17   47                                                       
CONECT   19   20   10   17   48                                             
CONECT   20   19   49                                                       
CONECT   21   26   22    8   50                                             
CONECT   22   21   23    5   51                                             
CONECT   23   24   22   52   53                                             
CONECT   24   29   25   23   54                                             
CONECT   25   26   24   55   56                                             
CONECT   26   27   25   21   57                                             
CONECT   27   28   26                                                       
CONECT   28   27   29   58                                                  
CONECT   29   24   30   28                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   59   60   61                                             
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    6                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   12                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   15                                                            
CONECT   45   16                                                            
CONECT   46   17                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   22                                                            
CONECT   52   23                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   28                                                            
CONECT   59   33                                                            
CONECT   60   33                                                            
CONECT   61   33                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  128    0
END

RDKit          3D

61 64  0  0  0  0  0  0  0  0999 V2000
    4.4236   -2.4216   -1.2176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2895   -2.0345   -0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1426   -1.9376   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -2.1355   -2.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -1.6209   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682   -0.7219    0.7031 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1874   -0.2555    1.5370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577   -0.5282    1.1163 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5593    0.3764    0.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7450    1.7101    0.5524 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3030    2.5897   -0.4894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4316    3.9725   -0.1540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8541    4.7915   -1.3165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9977    6.1901   -1.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9020    4.3374    0.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0645    5.6864    0.5674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4675    3.4177    1.1939 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8768    3.6520    1.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2403    1.9469    0.8518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7100    1.1467    1.9492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -1.9573    0.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3417   -2.2594   -0.5542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2993   -3.7769   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3131   -4.7124    0.3383 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5551   -4.4086    1.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -2.9983    1.7334 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2421   -2.9262    2.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -3.6954    2.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -4.5229    1.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1255   -5.2891    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875   -6.0472   -0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1384   -5.0292    1.7277 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480   -5.7268    1.4315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2643   -3.4082   -1.6642 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863   -2.4816   -0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6344   -1.6746   -1.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1154   -0.2591    0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8010   -0.3865    1.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1314    1.8912    1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8339    4.1944    0.7405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090    4.5599   -1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3602    4.5418   -2.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5170    6.6420   -1.7968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4984    4.2296   -0.8021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576    6.2365    0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0190    3.6520    2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9634    4.6272    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457    1.6633   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5995    1.5034    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532   -2.0019    0.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7113   -1.7601   -1.4628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1908   -4.0055   -1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5512   -4.0261   -1.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3797   -5.7528   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6404   -5.1327    1.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -4.4867    0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499   -2.7768    2.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6575   -3.5115    2.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1916   -6.8085    1.4908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0940   -5.4435    2.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7232   -5.4419    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  1  0
 17 18  1  0
 19 20  1  0
 29 24  1  0
 28 27  1  0
 27 26  1  0
 26 25  1  0
 25 24  1  0
 26 21  1  0
 22 21  1  0
 24 23  1  0
 23 22  1  0
 29 30  1  0
 10 19  1  0
 30 31  2  0
 19 17  1  0
 30 32  1  0
 17 15  1  0
 32 33  1  0
 15 12  1  0
  5  3  1  0
 12 11  1  0
  3  2  1  0
 22  5  1  0
  3  4  2  0
 21  8  1  0
  2  1  1  0
  8  9  1  0
  8  7  1  0
 21 50  1  6
  7  6  1  0
 26 57  1  1
  6  5  2  0
 24 54  1  6
 29 28  2  0
 22 51  1  6
 11 10  1  0
 13 14  1  0
 12 13  1  0
 10  9  1  0
 10 39  1  1
 15 44  1  6
 16 45  1  0
 17 46  1  1
 18 47  1  0
 19 48  1  6
 20 49  1  0
 13 41  1  0
 13 42  1  0
 12 40  1  1
  8 38  1  1
  6 37  1  0
 28 58  1  0
 25 55  1  0
 25 56  1  0
 23 52  1  0
 23 53  1  0
 33 59  1  0
 33 60  1  0
 33 61  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
 14 43  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈O₁₂

Average Mass

472.4430 Da

Monoisotopic Mass

472.15808 Da

IUPAC Name

6,10-dimethyl (1R,2S,3S,7S,9R)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12-dioxatricyclo[7.3.1.0^{2,7}]trideca-5,10-diene-6,10-dicarboxylate

Traditional Name

6,10-dimethyl (1R,2S,3S,7S,9R)-3-{[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4,12-dioxatricyclo[7.3.1.0^{2,7}]trideca-5,10-diene-6,10-dicarboxylate

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]1([H])O[C@]([H])(O[C@]2([H])OC([H])=C(C(=O)OC([H])([H])[H])[C@@]3([H])C([H])([H])[C@@]4([H])C(=C([H])O[C@]([H])(C4([H])[H])[C@@]23[H])C(=O)OC([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[H]

InChI Identifier

InChI=1S/C21H28O12/c1-28-18(26)10-6-30-12-4-8(10)3-9-11(19(27)29-2)7-31-20(14(9)12)33-21-17(25)16(24)15(23)13(5-22)32-21/h6-9,12-17,20-25H,3-5H2,1-2H3/t8-,9-,12-,13+,14+,15+,16-,17+,20+,21-/m1/s1

InChI Key

IKHUTBGZCJCCQG-PVEZUNCDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Strychnos spinosa	JEOL database	Itoh, A., et al, J. Nat. Prod. 68, 1434 (2005)

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	ALOGPS
logP	-1.2	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.67 m³·mol⁻¹	ChemAxon
Polarizability	45.56 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Itoh, A., et al. (2005). Itoh, A., et al, J. Nat. Prod. 68, 1434 (2005). J. Nat. Prod..

Showing NP-Card for stryspinoside (NP0028526)

MOL for NP0028526 (stryspinoside)

3D MOL for NP0028526 (stryspinoside)

3D SDF for NP0028526 (stryspinoside)

3D-SDF for NP0028526 (stryspinoside)

PDB for NP0028526 (stryspinoside)

3D PDB for NP0028526 (stryspinoside)

SMILES for NP0028526 (stryspinoside)

INCHI for NP0028526 (stryspinoside)

Structure for NP0028526 (stryspinoside)

3D Structure for NP0028526 (stryspinoside)