NP-MRD: Showing NP-Card for 3beta-O-beta-D-glucopyranosyloxy-5astigmasta-7,9(11),24(28)Z-triene-16bet+ (NP0042705)

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Record Information

Version

2.0

Created at

2021-06-21 00:18:01 UTC

Updated at

2021-06-30 00:17:56 UTC

NP-MRD ID

NP0042705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-O-beta-D-glucopyranosyloxy-5astigmasta-7,9(11),24(28)Z-triene-16bet+

Provided By

JEOL Database JEOL Logo

Description

3beta-O-beta-D-glucopyranosyloxy-5astigmasta-7,9(11),24(28)Z-triene-16bet+ is found in Vernonia nigritiana Oliv. & Hiern. 3beta-O-beta-D-glucopyranosyloxy-5astigmasta-7,9(11),24(28)Z-triene-16bet+ was first documented in 2013 (Vassallo, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102183D          

100104  0  0  0  0            999 V2000
    3.5764   -1.3219   -3.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -0.2566   -2.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6644    0.4793   -1.5427 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8871    1.2111   -0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.7353   -3.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.2275   -4.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    2.1942   -5.5856 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8043    3.3994   -5.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4204    0.2576   -3.6383 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306212102183D          

100104  0  0  0  0            999 V2000
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  7  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
NP0042705

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C(\[H])=C(/C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])C3=C([H])C([H])([H])[C@]4([H])C([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H56O9/c1-19(5-6-21(11-14-36)20(2)17-37)29-27(39)16-26-24-8-7-22-15-23(9-12-34(22,3)25(24)10-13-35(26,29)4)43-33-32(42)31(41)30(40)28(18-38)44-33/h8,10-11,19-20,22-23,26-33,36-42H,5-7,9,12-18H2,1-4H3/b21-11+/t19-,20+,22-,23+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+/m1/s1

> <INCHI_KEY>
FSISSTSNMBVPBM-DBKQWSHYSA-N

> <FORMULA>
C35H56O9

> <MOLECULAR_WEIGHT>
620.824

> <EXACT_MASS>
620.392433383

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
69.52412324825427

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,5S,7R,11R,13S,14R,15S)-13-hydroxy-14-[(2R,5E)-7-hydroxy-5-[(2R)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
1.3142213433333323

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.19977807565607

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.210539800595733

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5490110362263846

> <JCHEM_POLAR_SURFACE_AREA>
160.07

> <JCHEM_REFRACTIVITY>
169.09830000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5S,6R)-2-{[(2S,5S,7R,11R,13S,14R,15S)-13-hydroxy-14-[(2R,5E)-7-hydroxy-5-[(2R)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
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 15 66  1  0
  8 55  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       3.576  -1.322  -3.300  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.764  -0.257  -2.553  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.664   0.479  -1.543  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.887   1.211  -0.599  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.054   0.735  -3.486  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.637   1.228  -4.601  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.060   2.194  -5.586  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.804   3.399  -5.507  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.667   1.153  -3.030  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.420   0.258  -3.638  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.865   0.693  -3.280  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.814   0.042  -4.291  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.210   0.510  -1.774  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.369   1.406  -1.238  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.395   1.625  -2.188  0.00  0.00           O+0
HETATM   16  C   UNK     0      -3.940   0.688  -0.002  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.932  -0.428   0.287  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.295  -1.584   1.196  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.339  -1.549   2.039  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.679  -2.654   2.982  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.453  -3.494   3.365  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.608  -2.812   4.472  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.232  -2.328   4.019  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.536  -1.846   5.177  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.283  -0.701   4.908  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.259  -0.979   3.907  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.095   0.161   3.631  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.025  -0.230   2.478  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.237  -0.604   1.336  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.881   0.570   4.882  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.667   1.736   4.639  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.907   0.849   6.028  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.655   1.112   7.225  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.967  -0.335   6.238  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.006   0.008   7.249  0.00  0.00           O+0
HETATM   36  C   UNK     0      -0.425  -3.465   3.381  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.285  -4.498   2.649  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.619  -3.917   2.109  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.370  -5.045   1.362  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.408  -2.758   1.105  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.463  -2.813   0.137  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.259  -1.781  -0.949  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.496  -0.884  -1.133  0.00  0.00           C+0
HETATM   44  C   UNK     0      -3.616  -1.685  -1.844  0.00  0.00           C+0
HETATM   45  H   UNK     0       4.472  -0.904  -3.771  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.973  -1.807  -4.074  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.909  -2.101  -2.604  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.988  -0.797  -1.995  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.335   1.184  -2.046  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.289  -0.227  -0.983  0.00  0.00           H+0
HETATM   51  H   UNK     0       2.518   0.548   0.025  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.649   0.918  -4.855  0.00  0.00           H+0
HETATM   53  H   UNK     0       1.005   2.423  -5.419  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.156   1.794  -6.600  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.814   3.654  -4.567  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.478   2.201  -3.293  0.00  0.00           H+0
HETATM   57  H   UNK     0       0.627   1.124  -1.937  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.255  -0.785  -3.351  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.310   0.286  -4.731  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.918   1.774  -3.474  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.658   0.486  -5.282  0.00  0.00           H+0
HETATM   62  H   UNK     0      -3.867   0.187  -4.047  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.620  -1.028  -4.401  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.335   0.893  -1.231  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.966   2.387  -0.961  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.075   2.179  -1.768  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.019   1.378   0.846  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.945   0.296  -0.197  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.069   0.058   0.777  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.994  -0.682   2.072  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.138  -2.232   3.885  0.00  0.00           H+0
HETATM   72  H   UNK     0      -5.447  -3.284   2.518  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.854  -4.405   3.835  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.151  -1.982   4.941  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.464  -3.534   5.289  0.00  0.00           H+0
HETATM   76  H   UNK     0      -1.366  -1.505   3.308  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.376   0.115   4.582  0.00  0.00           H+0
HETATM   78  H   UNK     0       1.454   0.983   3.283  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.641  -1.095   2.742  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.678   0.597   2.185  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.585  -1.247   1.685  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.570  -0.231   5.179  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.983   2.024   5.520  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.336   1.765   5.830  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.992   1.112   7.946  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.531  -1.192   6.626  0.00  0.00           H+0
HETATM   87  H   UNK     0      -0.635  -0.732   7.251  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.295  -3.034   2.676  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.186  -3.977   4.135  0.00  0.00           H+0
HETATM   90  H   UNK     0      -1.515  -5.311   3.353  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.691  -4.971   1.858  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.775  -5.441   0.531  0.00  0.00           H+0
HETATM   93  H   UNK     0      -4.321  -4.696   0.945  0.00  0.00           H+0
HETATM   94  H   UNK     0      -3.589  -5.886   2.030  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.806  -3.675   0.062  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.032  -2.304  -1.885  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.373  -1.189  -0.691  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.241  -2.173  -2.747  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.466  -1.058  -2.127  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.019  -2.489  -1.221  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    5    3    1   48                                             
CONECT    3    2    4   49   50                                             
CONECT    4    3   51                                                       
CONECT    5    9    2    6                                                  
CONECT    6    5    7   52                                                  
CONECT    7    6    8   53   54                                             
CONECT    8    7   55                                                       
CONECT    9   10    5   56   57                                             
CONECT   10   11    9   58   59                                             
CONECT   11   13   10   12   60                                             
CONECT   12   11   61   62   63                                             
CONECT   13   43   14   11   64                                             
CONECT   14   16   13   15   65                                             
CONECT   15   14   66                                                       
CONECT   16   17   14   67   68                                             
CONECT   17   18   43   16   69                                             
CONECT   18   40   17   19                                                  
CONECT   19   20   18   70                                                  
CONECT   20   21   19   71   72                                             
CONECT   21   22   38   20   73                                             
CONECT   22   23   21   74   75                                             
CONECT   23   24   36   22   76                                             
CONECT   24   23   25                                                       
CONECT   25   34   26   24   77                                             
CONECT   26   27   25                                                       
CONECT   27   30   26   28   78                                             
CONECT   28   29   27   79   80                                             
CONECT   29   28   81                                                       
CONECT   30   32   27   31   82                                             
CONECT   31   30   83                                                       
CONECT   32   34   30   33   84                                             
CONECT   33   32   85                                                       
CONECT   34   35   25   32   86                                             
CONECT   35   34   87                                                       
CONECT   36   23   37   88   89                                             
CONECT   37   36   38   90   91                                             
CONECT   38   39   37   21   40                                             
CONECT   39   38   92   93   94                                             
CONECT   40   18   41   38                                                  
CONECT   41   42   40   95                                                  
CONECT   42   41   43   96   97                                             
CONECT   43   42   17   13   44                                             
CONECT   44   43   98   99  100                                             
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    3                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    6                                                            
CONECT   53    7                                                            
CONECT   54    7                                                            
CONECT   55    8                                                            
CONECT   56    9                                                            
CONECT   57    9                                                            
CONECT   58   10                                                            
CONECT   59   10                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   16                                                            
CONECT   69   17                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   20                                                            
CONECT   73   21                                                            
CONECT   74   22                                                            
CONECT   75   22                                                            
CONECT   76   23                                                            
CONECT   77   25                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   30                                                            
CONECT   83   31                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   34                                                            
CONECT   87   35                                                            
CONECT   88   36                                                            
CONECT   89   36                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   39                                                            
CONECT   93   39                                                            
CONECT   94   39                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   42                                                            
CONECT   98   44                                                            
CONECT   99   44                                                            
CONECT  100   44                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  208    0
END

RDKit          3D

100104  0  0  0  0  0  0  0  0999 V2000
    3.5764   -1.3219   -3.2998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7642   -0.2566   -2.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6644    0.4793   -1.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8871    1.2111   -0.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.7353   -3.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.2275   -4.6013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    2.1942   -5.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8043    3.3994   -5.5068 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    1.1535   -3.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    0.2576   -3.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    0.6926   -3.2800 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8142    0.0423   -4.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2102    0.5101   -1.7742 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3694    1.4058   -1.2379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3952    1.6250   -2.1884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401    0.6879   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316   -0.4277    0.2871 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2947   -1.5836    1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3392   -1.5485    2.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6790   -2.6539    2.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4528   -3.4944    3.3646 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6078   -2.8118    4.4718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2316   -2.3278    4.0191 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5361   -1.8459    5.1766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2830   -0.7005    4.9080 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2593   -0.9789    3.9069 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0952    0.1614    3.6307 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0250   -0.2297    2.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -0.6044    1.3363 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8812    0.5698    4.8816 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6669    1.7362    4.6390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9066    0.8491    6.0282 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6554    1.1117    7.2254 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9672   -0.3347    6.2381 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0058    0.0076    7.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4253   -3.4649    3.3812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2848   -4.4978    2.6487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -3.9168    2.1093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3702   -5.0453    1.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -2.7584    1.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -2.8125    0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -1.7812   -0.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4962   -0.8842   -1.1333 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6162   -1.6845   -1.8442 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4724   -0.9038   -3.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9725   -1.8072   -4.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087   -2.1006   -2.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9875   -0.7973   -1.9951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3347    1.1842   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2885   -0.2265   -0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5184    0.5475    0.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486    0.9181   -4.8549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0053    2.4228   -5.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1564    1.7944   -6.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8139    3.6540   -4.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4778    2.2008   -3.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6273    1.1242   -1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554   -0.7854   -3.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095    0.2860   -4.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9180    1.7739   -3.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6583    0.4858   -5.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8673    0.1873   -4.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6199   -1.0279   -4.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3345    0.8931   -1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9662    2.3870   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0752    2.1786   -1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0188    1.3777    0.8460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9450    0.2957   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₆O₉

Average Mass

620.8240 Da

Monoisotopic Mass

620.39243 Da

IUPAC Name

(2R,3R,4S,5S,6R)-2-{[(2S,5S,7R,11R,13S,14R,15S)-13-hydroxy-14-[(2R,5E)-7-hydroxy-5-[(2R)-1-hydroxypropan-2-yl]hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1(17),9-dien-5-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])C(\[H])=C(/C([H])([H])C([H])([H])[C@@]([H])(C([H])([H])[H])[C@@]1([H])[C@@]([H])(O[H])C([H])([H])[C@@]2([H])C3=C([H])C([H])([H])[C@]4([H])C([H])([H])[C@@]([H])(O[C@]5([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]5([H])O[H])C([H])([H])C([H])([H])[C@@]4(C3=C([H])C([H])([H])[C@]12C([H])([H])[H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])O[H]

InChI Identifier

InChI=1S/C35H56O9/c1-19(5-6-21(11-14-36)20(2)17-37)29-27(39)16-26-24-8-7-22-15-23(9-12-34(22,3)25(24)10-13-35(26,29)4)43-33-32(42)31(41)30(40)28(18-38)44-33/h8,10-11,19-20,22-23,26-33,36-42H,5-7,9,12-18H2,1-4H3/b21-11+/t19-,20+,22-,23+,26+,27+,28-,29+,30-,31+,32-,33-,34+,35+/m1/s1

InChI Key

FSISSTSNMBVPBM-DBKQWSHYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Vernonia nigritiana Oliv. & Hiern.	JEOL database	Vassallo, A., et. al, Phytochem. 96, 288 (2013)

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	2.94	ALOGPS
logP	1.31	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-0.55	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	160.07 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	169.1 m³·mol⁻¹	ChemAxon
Polarizability	69.52 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

Not Available

References

General References

Vassallo, A., et al. (2013). Vassallo, A., et. al, Phytochem. 96, 288 (2013). Phytochem..

Showing NP-Card for 3beta-O-beta-D-glucopyranosyloxy-5astigmasta-7,9(11),24(28)Z-triene-16bet+ (NP0042705)

MOL for NP0042705 (3beta-O-beta-D-glucopyranosyloxy-5astigmasta-7,9(11),24(28)Z-triene-16bet+)

3D MOL for NP0042705 (3beta-O-beta-D-glucopyranosyloxy-5astigmasta-7,9(11),24(28)Z-triene-16bet+)

3D SDF for NP0042705 (3beta-O-beta-D-glucopyranosyloxy-5astigmasta-7,9(11),24(28)Z-triene-16bet+)

3D-SDF for NP0042705 (3beta-O-beta-D-glucopyranosyloxy-5astigmasta-7,9(11),24(28)Z-triene-16bet+)

PDB for NP0042705 (3beta-O-beta-D-glucopyranosyloxy-5astigmasta-7,9(11),24(28)Z-triene-16bet+)

3D PDB for NP0042705 (3beta-O-beta-D-glucopyranosyloxy-5astigmasta-7,9(11),24(28)Z-triene-16bet+)

SMILES for NP0042705 (3beta-O-beta-D-glucopyranosyloxy-5astigmasta-7,9(11),24(28)Z-triene-16bet+)

INCHI for NP0042705 (3beta-O-beta-D-glucopyranosyloxy-5astigmasta-7,9(11),24(28)Z-triene-16bet+)

Structure for NP0042705 (3beta-O-beta-D-glucopyranosyloxy-5astigmasta-7,9(11),24(28)Z-triene-16bet+)

3D Structure for NP0042705 (3beta-O-beta-D-glucopyranosyloxy-5astigmasta-7,9(11),24(28)Z-triene-16bet+)