NP-MRD: Showing NP-Card for 3beta-O-beta-D-glucopyranosyloxy-5alpha-stigmasta-8(9),24(28)Z-diene-6bet+ (NP0042707)

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Record Information

Version

2.0

Created at

2021-06-21 00:18:06 UTC

Updated at

2021-06-30 00:17:56 UTC

NP-MRD ID

NP0042707

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3beta-O-beta-D-glucopyranosyloxy-5alpha-stigmasta-8(9),24(28)Z-diene-6bet+

Provided By

JEOL Database JEOL Logo

Description

3beta-O-beta-D-glucopyranosyloxy-5alpha-stigmasta-8(9),24(28)Z-diene-6bet+ is found in Vernonia nigritiana Oliv. & Hiern. 3beta-O-beta-D-glucopyranosyloxy-5alpha-stigmasta-8(9),24(28)Z-diene-6bet+ was first documented in 2013 (Vassallo, A., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212102183D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212102183D          

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M  END
> <DATABASE_ID>
NP0042707

> <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(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[C@@]1([H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C35H58O10/c1-17(2)19(10-13-36)7-6-18(3)27-24(38)15-22-26-21(9-12-35(22,27)5)34(4)11-8-20(14-23(34)28(39)30(26)41)44-33-32(43)31(42)29(40)25(16-37)45-33/h10,17-18,20,22-25,27-33,36-43H,6-9,11-16H2,1-5H3/b19-10+/t18-,20-,22+,23-,24-,25+,27-,28-,29+,30-,31-,32+,33+,34+,35-/m0/s1

> <INCHI_KEY>
BUSZCNGFOFCFFO-MDALOFDDSA-N

> <FORMULA>
C35H58O10

> <MOLECULAR_WEIGHT>
638.839

> <EXACT_MASS>
638.402998068

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.53532968158301

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2S,5S,7R,8S,9S,11S,13S,14R,15S)-8,9,13-trihydroxy-14-[(2S,5E)-7-hydroxy-5-(propan-2-yl)hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
1.30

> <JCHEM_LOGP>
0.8071069426666662

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.016285676051563

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.183709934355633

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6360086925402867

> <JCHEM_POLAR_SURFACE_AREA>
180.29999999999998

> <JCHEM_REFRACTIVITY>
168.93000000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2S,5S,7R,8S,9S,11S,13S,14R,15S)-8,9,13-trihydroxy-14-[(2S,5E)-7-hydroxy-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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  9 59  1  0
  9 60  1  0
 11 62  1  0
 11 63  1  0
 11 64  1  0
  8 57  1  0
  8 58  1  0
  2 49  1  1
  5 53  1  0
  6 54  1  0
  6 55  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  3 50  1  0
  3 51  1  0
  3 52  1  0
 14 67  1  0
  7 56  1  0
 43101  1  0
 45103  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      -1.408   3.531  -9.652  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.043   2.662  -8.445  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.924   1.194  -8.873  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.012   2.919  -7.288  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.128   2.182  -7.094  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.139   2.304  -6.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.407   2.496  -6.609  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.625   4.079  -6.386  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.702   3.622  -5.247  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.444   4.716  -4.181  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.380   5.854  -4.812  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.278   4.124  -2.931  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.831   5.165  -1.945  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.151   6.152  -1.654  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.137   4.347  -0.698  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.125   3.493  -0.529  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.054   2.348   0.489  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.329   1.061   0.157  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.541   0.661  -1.293  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.029   1.682  -2.298  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.520   3.114  -2.002  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.054   3.212  -2.125  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.510  -0.076   1.204  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.781  -0.899   0.855  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.737  -1.002   1.155  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.768  -2.064   2.253  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.619  -1.462   3.650  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.482  -2.525   4.599  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.664  -2.735   5.381  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.761  -3.125   4.557  0.00  0.00           O+0
HETATM   31  C   UNK     0       3.957  -3.346   5.317  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.112  -3.652   4.355  0.00  0.00           C+0
HETATM   33  O   UNK     0       6.370  -3.673   5.022  0.00  0.00           O+0
HETATM   34  C   UNK     0       3.749  -4.497   6.316  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.920  -4.715   7.109  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.564  -4.173   7.226  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.312  -5.299   8.082  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.327  -3.844   6.395  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.266  -3.450   7.278  0.00  0.00           O+0
HETATM   40  C   UNK     0      -0.642  -0.604   3.734  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.698   0.494   2.651  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.329   1.597   2.921  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.192   2.095   4.258  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.166   2.763   1.930  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.357   3.547   2.061  0.00  0.00           O+0
HETATM   46  H   UNK     0      -2.396   3.269 -10.048  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.678   3.398 -10.458  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.422   4.594  -9.391  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.040   2.957  -8.110  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.831   0.834  -9.369  0.00  0.00           H+0
HETATM   51  H   UNK     0      -0.097   1.073  -9.582  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.719   0.548  -8.012  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.365   1.385  -7.796  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.168   1.376  -5.421  0.00  0.00           H+0
HETATM   55  H   UNK     0      -3.950   3.133  -5.315  0.00  0.00           H+0
HETATM   56  H   UNK     0      -6.042   2.640  -5.888  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.136   4.851  -6.991  0.00  0.00           H+0
HETATM   58  H   UNK     0      -2.517   4.564  -5.974  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.257   3.284  -5.662  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.153   2.744  -4.782  0.00  0.00           H+0
HETATM   61  H   UNK     0      -1.405   5.146  -3.874  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.529   6.683  -4.115  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.365   5.497  -5.131  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.125   6.281  -5.683  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.163   3.594  -3.315  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.729   5.662  -2.326  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.231   6.758  -0.994  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.023   3.719  -0.845  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.301   5.008   0.157  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.904   4.168  -0.141  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.025  -0.283  -1.500  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.608   0.484  -1.470  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.324   1.365  -3.304  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.069   1.652  -2.280  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.394   4.247  -2.017  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.559   2.636  -1.341  0.00  0.00           H+0
HETATM   77  H   UNK     0      -2.422   2.832  -3.080  0.00  0.00           H+0
HETATM   78  H   UNK     0      -1.673  -1.433  -0.096  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.010  -1.663   1.602  0.00  0.00           H+0
HETATM   80  H   UNK     0      -2.660  -0.248   0.777  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.796  -1.517   0.188  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.654  -0.401   1.227  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.708  -2.623   2.188  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.018  -2.810   2.083  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.494  -0.843   3.885  0.00  0.00           H+0
HETATM   86  H   UNK     0       1.893  -1.799   5.908  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.216  -2.429   5.864  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.159  -2.892   3.567  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.962  -4.615   3.854  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.242  -4.175   5.855  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.546  -5.433   5.779  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.625  -5.306   7.835  0.00  0.00           H+0
HETATM   93  H   UNK     0       2.812  -3.342   7.898  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.447  -5.111   8.501  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.978  -4.745   5.874  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.445  -3.119   6.692  0.00  0.00           H+0
HETATM   97  H   UNK     0      -0.715  -0.168   4.738  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.528  -1.248   3.664  0.00  0.00           H+0
HETATM   99  H   UNK     0      -1.696   0.952   2.732  0.00  0.00           H+0
HETATM  100  H   UNK     0       1.351   1.204   2.859  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.713   2.922   4.288  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.665   3.403   2.249  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.061   3.064   1.594  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    4    1    3   49                                             
CONECT    3    2   50   51   52                                             
CONECT    4    8    2    5                                                  
CONECT    5    4    6   53                                                  
CONECT    6    5    7   54   55                                             
CONECT    7    6   56                                                       
CONECT    8    9    4   57   58                                             
CONECT    9   10    8   59   60                                             
CONECT   10   12    9   11   61                                             
CONECT   11   10   62   63   64                                             
CONECT   12   21   13   10   65                                             
CONECT   13   15   12   14   66                                             
CONECT   14   13   67                                                       
CONECT   15   16   13   68   69                                             
CONECT   16   17   21   15   70                                             
CONECT   17   18   16   44                                                  
CONECT   18   17   19   23                                                  
CONECT   19   20   18   71   72                                             
CONECT   20   19   21   73   74                                             
CONECT   21   20   16   12   22                                             
CONECT   22   21   75   76   77                                             
CONECT   23   24   25   41   18                                             
CONECT   24   23   78   79   80                                             
CONECT   25   26   23   81   82                                             
CONECT   26   27   25   83   84                                             
CONECT   27   28   26   40   85                                             
CONECT   28   27   29                                                       
CONECT   29   38   30   28   86                                             
CONECT   30   31   29                                                       
CONECT   31   34   30   32   87                                             
CONECT   32   33   31   88   89                                             
CONECT   33   32   90                                                       
CONECT   34   36   31   35   91                                             
CONECT   35   34   92                                                       
CONECT   36   38   34   37   93                                             
CONECT   37   36   94                                                       
CONECT   38   29   36   39   95                                             
CONECT   39   38   96                                                       
CONECT   40   27   41   97   98                                             
CONECT   41   40   23   42   99                                             
CONECT   42   41   44   43  100                                             
CONECT   43   42  101                                                       
CONECT   44   42   17   45  102                                             
CONECT   45   44  103                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    3                                                            
CONECT   52    3                                                            
CONECT   53    5                                                            
CONECT   54    6                                                            
CONECT   55    6                                                            
CONECT   56    7                                                            
CONECT   57    8                                                            
CONECT   58    8                                                            
CONECT   59    9                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   11                                                            
CONECT   64   11                                                            
CONECT   65   12                                                            
CONECT   66   13                                                            
CONECT   67   14                                                            
CONECT   68   15                                                            
CONECT   69   15                                                            
CONECT   70   16                                                            
CONECT   71   19                                                            
CONECT   72   19                                                            
CONECT   73   20                                                            
CONECT   74   20                                                            
CONECT   75   22                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   24                                                            
CONECT   79   24                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   29                                                            
CONECT   87   31                                                            
CONECT   88   32                                                            
CONECT   89   32                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   38                                                            
CONECT   96   39                                                            
CONECT   97   40                                                            
CONECT   98   40                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   43                                                            
CONECT  102   44                                                            
CONECT  103   45                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  214    0
END

RDKit          3D

103107  0  0  0  0  0  0  0  0999 V2000
   -1.4081    3.5306   -9.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0434    2.6624   -8.4449 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9237    1.1944   -8.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    2.9186   -7.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1283    2.1820   -7.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390    2.3043   -6.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4065    2.4956   -6.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251    4.0792   -6.3859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020    3.6223   -5.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4442    4.7161   -4.1813 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3797    5.8541   -4.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2777    4.1244   -2.9310 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8313    5.1647   -1.9449 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1505    6.1522   -1.6536 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366    4.3467   -0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    3.4932   -0.5285 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.5405    0.6607   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0541    3.2117   -2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5103   -0.0759    1.2045 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7805   -0.8986    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7374   -1.0020    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7677   -2.0637    2.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6192   -1.4625    3.6498 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4815   -2.5250    4.5991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -2.7346    5.3807 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7609   -3.1254    4.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   -3.3458    5.3170 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1123   -3.6522    4.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3698   -3.6727    5.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -4.4970    6.3155 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9204   -4.7151    7.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637   -4.1733    7.2265 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3115   -5.2988    8.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271   -3.8444    6.3947 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2658   -3.4503    7.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6421   -0.6041    3.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6979    0.4940    2.6510 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3291    1.5970    2.9205 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1922    2.0952    4.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1663    2.7627    1.9295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3566    3.5470    2.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6779    3.3985  -10.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4217    4.5941   -9.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397    2.9570   -8.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8310    0.8340   -9.3694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0967    1.0726   -9.5818 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

C₃₅H₅₈O₁₀

Average Mass

638.8390 Da

Monoisotopic Mass

638.40300 Da

IUPAC Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2S,5S,7R,8S,9S,11S,13S,14R,15S)-8,9,13-trihydroxy-14-[(2S,5E)-7-hydroxy-5-(propan-2-yl)hept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}oxane-3,4,5-triol

Traditional Name

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2S,5S,7R,8S,9S,11S,13S,14R,15S)-8,9,13-trihydroxy-14-[(2S,5E)-7-hydroxy-5-isopropylhept-5-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-5-yl]oxy}oxane-3,4,5-triol

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(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])[C@@]1([H])[C@]([H])(O[H])[C@@]3([H])O[H])C([H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C35H58O10/c1-17(2)19(10-13-36)7-6-18(3)27-24(38)15-22-26-21(9-12-35(22,27)5)34(4)11-8-20(14-23(34)28(39)30(26)41)44-33-32(43)31(42)29(40)25(16-37)45-33/h10,17-18,20,22-25,27-33,36-43H,6-9,11-16H2,1-5H3/b19-10+/t18-,20-,22+,23-,24-,25+,27-,28-,29+,30-,31-,32+,33+,34+,35-/m0/s1

InChI Key

BUSZCNGFOFCFFO-MDALOFDDSA-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	1.3	ALOGPS
logP	0.81	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.18	ChemAxon
pKa (Strongest Basic)	-0.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	180.3 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	168.93 m³·mol⁻¹	ChemAxon
Polarizability	72.54 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-5alpha-stigmasta-8(9),24(28)Z-diene-6bet+ (NP0042707)

MOL for NP0042707 (3beta-O-beta-D-glucopyranosyloxy-5alpha-stigmasta-8(9),24(28)Z-diene-6bet+)

3D MOL for NP0042707 (3beta-O-beta-D-glucopyranosyloxy-5alpha-stigmasta-8(9),24(28)Z-diene-6bet+)

3D SDF for NP0042707 (3beta-O-beta-D-glucopyranosyloxy-5alpha-stigmasta-8(9),24(28)Z-diene-6bet+)

3D-SDF for NP0042707 (3beta-O-beta-D-glucopyranosyloxy-5alpha-stigmasta-8(9),24(28)Z-diene-6bet+)

PDB for NP0042707 (3beta-O-beta-D-glucopyranosyloxy-5alpha-stigmasta-8(9),24(28)Z-diene-6bet+)

3D PDB for NP0042707 (3beta-O-beta-D-glucopyranosyloxy-5alpha-stigmasta-8(9),24(28)Z-diene-6bet+)

SMILES for NP0042707 (3beta-O-beta-D-glucopyranosyloxy-5alpha-stigmasta-8(9),24(28)Z-diene-6bet+)

INCHI for NP0042707 (3beta-O-beta-D-glucopyranosyloxy-5alpha-stigmasta-8(9),24(28)Z-diene-6bet+)

Structure for NP0042707 (3beta-O-beta-D-glucopyranosyloxy-5alpha-stigmasta-8(9),24(28)Z-diene-6bet+)

3D Structure for NP0042707 (3beta-O-beta-D-glucopyranosyloxy-5alpha-stigmasta-8(9),24(28)Z-diene-6bet+)