NP-MRD: Showing NP-Card for 3-O-{O-[2-O-(E)-pcoumaroyl-beta-D-xylopyranosyl]-(1-2)-beta-D-glucopyrano+ (NP0037592)

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Record Information

Version

2.0

Created at

2021-06-20 20:28:53 UTC

Updated at

2021-06-30 00:09:52 UTC

NP-MRD ID

NP0037592

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-O-{O-[2-O-(E)-pcoumaroyl-beta-D-xylopyranosyl]-(1-2)-beta-D-glucopyrano+

Provided By

JEOL Database JEOL Logo

Description

3-O-{O-[2-O-(E)-pcoumaroyl-beta-D-xylopyranosyl]-(1-2)-beta-D-glucopyrano+ is found in Spiranthes australis LINDL. 3-O-{O-[2-O-(E)-pcoumaroyl-beta-D-xylopyranosyl]-(1-2)-beta-D-glucopyrano+ was first documented in 2008 (Dong, M.-L., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122283D          

100106  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202122283D          

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M  END
> <DATABASE_ID>
NP0037592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(O[C@]3([H])[C@@]([H])(OC4=C(OC5=C(C(O[H])=C([H])C(O[H])=C5C4=O)C([H])([H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C42H40O18/c43-17-29-33(52)35(54)40(60-41-39(32(51)28(49)18-55-41)57-30(50)14-5-19-1-8-22(44)9-2-19)42(56-29)59-38-34(53)31-27(48)16-26(47)25(15-20-3-10-23(45)11-4-20)37(31)58-36(38)21-6-12-24(46)13-7-21/h1-14,16,28-29,32-33,35,39-49,51-52,54H,15,17-18H2/b14-5+/t28-,29-,32+,33-,35+,39-,40-,41+,42+/m0/s1

> <INCHI_KEY>
BEOUFPXHUUZDRI-RQWFZGBJSA-N

> <FORMULA>
C42H40O18

> <MOLECULAR_WEIGHT>
832.764

> <EXACT_MASS>
832.221464448

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
100

> <JCHEM_AVERAGE_POLARIZABILITY>
82.53786732173656

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5S)-2-{[(2R,3S,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.5367834236666664

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.02031431637992

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.529914547863003

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64869225067308

> <JCHEM_POLAR_SURFACE_AREA>
291.82

> <JCHEM_REFRACTIVITY>
207.01210000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4R,5S)-2-{[(2R,3S,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
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  9 65  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  O   UNK     0      -5.193   0.397   3.917  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.941   0.839   2.808  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.833   1.678   1.988  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.040   2.026   2.457  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.990   2.869   1.720  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.788   3.772   2.437  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.722   4.579   1.780  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.866   4.472   0.402  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.764   5.237  -0.282  0.00  0.00           O+0
HETATM   10  C   UNK     0      -9.098   3.572  -0.325  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.164   2.767   0.333  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.800   0.623   2.118  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.757  -0.122   2.806  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.429   0.197   2.084  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.122   1.574   2.321  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.359   2.219   1.278  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.027   1.598   0.936  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.788   0.350   0.266  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.891  -0.204  -0.362  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.831  -0.614  -1.641  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.614  -0.445  -2.451  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.110  -1.569  -2.869  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.263  -1.415  -3.640  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.687  -0.140  -3.998  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.817  -0.035  -4.754  0.00  0.00           O+0
HETATM   26  C   UNK     0      -0.977   0.988  -3.599  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.176   0.834  -2.825  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.857  -1.218  -2.335  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.044  -1.472  -1.692  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.049  -2.134  -2.433  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.772  -2.522  -3.872  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.857  -3.718  -4.024  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.189  -4.966  -3.474  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.331  -6.059  -3.620  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.140  -5.907  -4.322  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.273  -6.946  -4.484  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.796  -4.684  -4.881  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.653  -3.592  -4.734  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.262  -2.413  -1.785  0.00  0.00           C+0
HETATM   40  O   UNK     0       7.305  -3.072  -2.373  0.00  0.00           O+0
HETATM   41  C   UNK     0       6.478  -2.029  -0.461  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.477  -1.376   0.248  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.759  -1.044   1.546  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.253  -1.098  -0.364  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.166  -0.429   0.369  0.00  0.00           C+0
HETATM   46  O   UNK     0       3.337  -0.103   1.542  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.763   2.463   0.058  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.026   3.756   0.612  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.961   4.519  -0.340  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.308   4.897  -1.553  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.699   4.482   0.832  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.904   5.785   1.382  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.163   3.656   1.781  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.437   4.311   1.930  0.00  0.00           O+0
HETATM   55  O   UNK     0      -0.366  -0.589   2.610  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.575  -1.981   2.389  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.808  -2.455   3.144  0.00  0.00           C+0
HETATM   58  O   UNK     0      -2.054  -3.838   2.884  0.00  0.00           O+0
HETATM   59  C   UNK     0      -3.039  -1.634   2.743  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.110  -2.063   3.606  0.00  0.00           O+0
HETATM   61  H   UNK     0      -5.463   1.998   1.022  0.00  0.00           H+0
HETATM   62  H   UNK     0      -7.361   1.702   3.447  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.684   3.862   3.517  0.00  0.00           H+0
HETATM   64  H   UNK     0     -10.322   5.275   2.358  0.00  0.00           H+0
HETATM   65  H   UNK     0     -11.233   5.806   0.351  0.00  0.00           H+0
HETATM   66  H   UNK     0      -9.229   3.491  -1.400  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.590   2.054  -0.252  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.701   0.219   3.848  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.556   0.026   1.007  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.992   2.236   0.381  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.580   1.422   1.865  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.220  -2.571  -2.599  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.825  -2.286  -3.964  0.00  0.00           H+0
HETATM   74  H   UNK     0      -2.953   0.899  -4.982  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.297   1.987  -3.879  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.736   1.717  -2.521  0.00  0.00           H+0
HETATM   77  H   UNK     0       5.697  -2.720  -4.425  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.345  -1.649  -4.386  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.113  -5.098  -2.915  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.607  -7.012  -3.179  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.635  -7.726  -4.032  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.863  -4.578  -5.426  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.364  -2.637  -5.171  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.040  -3.456  -3.221  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.427  -2.249   0.022  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.963  -0.615   1.933  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.564   3.630   1.560  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.807   3.882  -0.619  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.356   5.424   0.134  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.828   5.723  -1.361  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.157   4.610  -0.114  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.020   6.070   1.695  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.281   3.652   2.785  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.977   3.696   2.466  0.00  0.00           H+0
HETATM   95  H   UNK     0      -0.653  -2.187   1.314  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.311  -2.520   2.742  0.00  0.00           H+0
HETATM   97  H   UNK     0      -1.641  -2.351   4.224  0.00  0.00           H+0
HETATM   98  H   UNK     0      -2.933  -4.017   3.277  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.361  -1.907   1.730  0.00  0.00           H+0
HETATM  100  H   UNK     0      -4.604  -1.278   3.926  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2   12    1    3                                                  
CONECT    3    4    2   61                                                  
CONECT    4    5    3   62                                                  
CONECT    5   11    6    4                                                  
CONECT    6    7    5   63                                                  
CONECT    7    6    8   64                                                  
CONECT    8   10    7    9                                                  
CONECT    9    8   65                                                       
CONECT   10    8   11   66                                                  
CONECT   11   10    5   67                                                  
CONECT   12    2   13                                                       
CONECT   13   14   59   12   68                                             
CONECT   14   13   55   15   69                                             
CONECT   15   16   14                                                       
CONECT   16   17   53   15   70                                             
CONECT   17   16   47   18   71                                             
CONECT   18   19   17                                                       
CONECT   19   45   20   18                                                  
CONECT   20   19   28   21                                                  
CONECT   21   20   22   27                                                  
CONECT   22   21   23   72                                                  
CONECT   23   22   24   73                                                  
CONECT   24   23   26   25                                                  
CONECT   25   24   74                                                       
CONECT   26   24   27   75                                                  
CONECT   27   26   21   76                                                  
CONECT   28   29   20                                                       
CONECT   29   28   30   44                                                  
CONECT   30   31   39   29                                                  
CONECT   31   30   32   77   78                                             
CONECT   32   31   33   38                                                  
CONECT   33   32   34   79                                                  
CONECT   34   33   35   80                                                  
CONECT   35   34   37   36                                                  
CONECT   36   35   81                                                       
CONECT   37   35   38   82                                                  
CONECT   38   37   32   83                                                  
CONECT   39   40   41   30                                                  
CONECT   40   39   84                                                       
CONECT   41   39   42   85                                                  
CONECT   42   43   41   44                                                  
CONECT   43   42   86                                                       
CONECT   44   45   42   29                                                  
CONECT   45   44   19   46                                                  
CONECT   46   45                                                            
CONECT   47   48   17                                                       
CONECT   48   51   47   49   87                                             
CONECT   49   50   48   88   89                                             
CONECT   50   49   90                                                       
CONECT   51   53   48   52   91                                             
CONECT   52   51   92                                                       
CONECT   53   16   51   54   93                                             
CONECT   54   53   94                                                       
CONECT   55   56   14                                                       
CONECT   56   57   55   95   96                                             
CONECT   57   59   56   58   97                                             
CONECT   58   57   98                                                       
CONECT   59   13   57   60   99                                             
CONECT   60   59  100                                                       
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    6                                                            
CONECT   64    7                                                            
CONECT   65    9                                                            
CONECT   66   10                                                            
CONECT   67   11                                                            
CONECT   68   13                                                            
CONECT   69   14                                                            
CONECT   70   16                                                            
CONECT   71   17                                                            
CONECT   72   22                                                            
CONECT   73   23                                                            
CONECT   74   25                                                            
CONECT   75   26                                                            
CONECT   76   27                                                            
CONECT   77   31                                                            
CONECT   78   31                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   36                                                            
CONECT   82   37                                                            
CONECT   83   38                                                            
CONECT   84   40                                                            
CONECT   85   41                                                            
CONECT   86   43                                                            
CONECT   87   48                                                            
CONECT   88   49                                                            
CONECT   89   49                                                            
CONECT   90   50                                                            
CONECT   91   51                                                            
CONECT   92   52                                                            
CONECT   93   53                                                            
CONECT   94   54                                                            
CONECT   95   56                                                            
CONECT   96   56                                                            
CONECT   97   57                                                            
CONECT   98   58                                                            
CONECT   99   59                                                            
CONECT  100   60                                                            
MASTER        0    0    0    0    0    0    0    0  100    0  212    0
END

RDKit          3D

100106  0  0  0  0  0  0  0  0999 V2000
   -5.1932    0.3969    3.9169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9410    0.8391    2.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8328    1.6775    1.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0403    2.0255    2.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9901    2.8692    1.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7883    3.7723    2.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7224    4.5789    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8663    4.4723    0.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7638    5.2370   -0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0976    3.5721   -0.3248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1644    2.7670    0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7995    0.6231    2.1175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572   -0.1222    2.8057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4290    0.1969    2.0845 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1217    1.5738    2.3210 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3587    2.2188    1.2779 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0268    1.5984    0.9363 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7882    0.3501    0.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8908   -0.2035   -0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8305   -0.6139   -1.6407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6144   -0.4453   -2.4507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1097   -1.5693   -2.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2632   -1.4145   -3.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -0.1396   -3.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8165   -0.0353   -4.7541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9770    0.9883   -3.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758    0.8339   -2.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -1.2182   -2.3350 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -1.4716   -1.6916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0490   -2.1337   -2.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -2.5215   -3.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568   -3.7176   -4.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1894   -4.9659   -3.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312   -6.0593   -3.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405   -5.9074   -4.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728   -6.9462   -4.4838 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7964   -4.6840   -4.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6526   -3.5918   -4.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2618   -2.4130   -1.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3045   -3.0723   -2.3726 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4780   -2.0285   -0.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4767   -1.3759    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7590   -1.0439    1.5461 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2527   -1.0979   -0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1657   -0.4293    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3365   -0.1034    1.5416 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    2.4628    0.0584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262    3.7563    0.6115 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9612    4.5189   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    4.8974   -1.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    4.4818    0.8315 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9038    5.7847    1.3819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1633    3.6556    1.7808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4368    4.3112    1.9300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3664   -0.5889    2.6097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -1.9811    2.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -2.4551    3.1441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0539   -3.8377    2.8841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -1.6341    2.7427 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1097   -2.0626    3.6061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4630    1.9981    1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3611    1.7020    3.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6841    3.8620    3.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3223    5.2749    2.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2333    5.8056    0.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2288    3.4908   -1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5902    2.0539   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    0.2194    3.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560    0.0264    1.0070 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

C₄₂H₄₀O₁₈

Average Mass

832.7640 Da

Monoisotopic Mass

832.22146 Da

IUPAC Name

(2R,3S,4R,5S)-2-{[(2R,3S,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

Traditional Name

(2R,3S,4R,5S)-2-{[(2R,3S,4R,5R,6S)-2-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(4-hydroxyphenyl)methyl]-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxyoxan-3-yl (2E)-3-(4-hydroxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])[C@@]([H])(O[C@]3([H])[C@@]([H])(OC4=C(OC5=C(C(O[H])=C([H])C(O[H])=C5C4=O)C([H])([H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])C4=C([H])C([H])=C(O[H])C([H])=C4[H])O[C@@]([H])(C([H])([H])O[H])[C@]([H])(O[H])[C@@]3([H])O[H])OC([H])([H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C42H40O18/c43-17-29-33(52)35(54)40(60-41-39(32(51)28(49)18-55-41)57-30(50)14-5-19-1-8-22(44)9-2-19)42(56-29)59-38-34(53)31-27(48)16-26(47)25(15-20-3-10-23(45)11-4-20)37(31)58-36(38)21-6-12-24(46)13-7-21/h1-14,16,28-29,32-33,35,39-49,51-52,54H,15,17-18H2/b14-5+/t28-,29-,32+,33-,35+,39-,40-,41+,42+/m0/s1

InChI Key

BEOUFPXHUUZDRI-RQWFZGBJSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6, 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
Spiranthes australis	JEOL database	Dong, M.-L., et al, Chem. Pharm. Bull. 56, 1600 (2008)

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	3.08	ALOGPS
logP	3.54	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.53	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	291.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	207.01 m³·mol⁻¹	ChemAxon
Polarizability	82.54 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Dong, M.-L., et al. (2008). Dong, M.-L., et al, Chem. Pharm. Bull. 56, 1600 (2008). Chem. Pharm. Bull..

Showing NP-Card for 3-O-{O-[2-O-(E)-pcoumaroyl-beta-D-xylopyranosyl]-(1-2)-beta-D-glucopyrano+ (NP0037592)

MOL for NP0037592 (3-O-{O-[2-O-(E)-pcoumaroyl-beta-D-xylopyranosyl]-(1-2)-beta-D-glucopyrano+)

3D MOL for NP0037592 (3-O-{O-[2-O-(E)-pcoumaroyl-beta-D-xylopyranosyl]-(1-2)-beta-D-glucopyrano+)

3D SDF for NP0037592 (3-O-{O-[2-O-(E)-pcoumaroyl-beta-D-xylopyranosyl]-(1-2)-beta-D-glucopyrano+)

3D-SDF for NP0037592 (3-O-{O-[2-O-(E)-pcoumaroyl-beta-D-xylopyranosyl]-(1-2)-beta-D-glucopyrano+)

PDB for NP0037592 (3-O-{O-[2-O-(E)-pcoumaroyl-beta-D-xylopyranosyl]-(1-2)-beta-D-glucopyrano+)

3D PDB for NP0037592 (3-O-{O-[2-O-(E)-pcoumaroyl-beta-D-xylopyranosyl]-(1-2)-beta-D-glucopyrano+)

SMILES for NP0037592 (3-O-{O-[2-O-(E)-pcoumaroyl-beta-D-xylopyranosyl]-(1-2)-beta-D-glucopyrano+)

INCHI for NP0037592 (3-O-{O-[2-O-(E)-pcoumaroyl-beta-D-xylopyranosyl]-(1-2)-beta-D-glucopyrano+)

Structure for NP0037592 (3-O-{O-[2-O-(E)-pcoumaroyl-beta-D-xylopyranosyl]-(1-2)-beta-D-glucopyrano+)

3D Structure for NP0037592 (3-O-{O-[2-O-(E)-pcoumaroyl-beta-D-xylopyranosyl]-(1-2)-beta-D-glucopyrano+)