NP-MRD: Showing NP-Card for 1-O-(E)-coumaroyl-3-galloyl-4,6-(S)-HHDP-beta-D-glucopyranose (NP0038651)

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Record Information

Version

2.0

Created at

2021-06-20 21:17:01 UTC

Updated at

2021-06-30 00:11:33 UTC

NP-MRD ID

NP0038651

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-O-(E)-coumaroyl-3-galloyl-4,6-(S)-HHDP-beta-D-glucopyranose

Provided By

JEOL Database JEOL Logo

Description

1-O-(E)-coumaroyl-3-galloyl-4,6-(S)-HHDP-beta-D-glucopyranose is found in Balanophora fungosa. 1-O-(E)-coumaroyl-3-galloyl-4,6-(S)-HHDP-beta-D-glucopyranose was first documented in 2009 (Panthama, N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123173D          

 84 89  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 33 73  1  0
M  END


  Mrv1652306202123173D          

 84 89  0  0  0  0            999 V2000
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    4.0804   -0.9376   -2.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868    0.5274   -2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    1.3002   -2.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    2.7648   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738    3.5187   -1.8728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7657    4.9156   -1.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0138    5.5589   -2.9010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9680    6.9188   -2.9826 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2806    4.8298   -3.8280 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2903    3.4341   -3.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8136   -1.4074   -2.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
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 33 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038651

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])O[C@@]3([H])C([H])([H])OC(=O)C4=C(C(O[H])=C(O[H])C(O[H])=C4[H])C4=C(O[H])C(O[H])=C(O[H])C([H])=C4C(=O)O[C@]3([H])[C@]([H])(OC(=O)C3=C([H])C(O[H])=C(O[H])C(O[H])=C3[H])[C@]2([H])O[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O20/c37-14-4-1-12(2-5-14)3-6-22(42)54-36-30(48)32(56-33(49)13-7-17(38)25(43)18(39)8-13)31-21(53-36)11-52-34(50)15-9-19(40)26(44)28(46)23(15)24-16(35(51)55-31)10-20(41)27(45)29(24)47/h1-10,21,30-32,36-41,43-48H,11H2/b6-3+/t21-,30-,31-,32+,36-/m0/s1

> <INCHI_KEY>
WGTCGJITGVEFIQ-JWIPJYLTSA-N

> <FORMULA>
C36H28O20

> <MOLECULAR_WEIGHT>
780.6

> <EXACT_MASS>
780.117393302

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
70.46535215645989

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,11R,12S,13S,15S)-3,4,5,12,21,22,23-heptahydroxy-13-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
3.11

> <JCHEM_LOGP>
3.8255773753333324

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.929710752393958

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4122164496875795

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548940930615118

> <JCHEM_POLAR_SURFACE_AREA>
336.96000000000004

> <JCHEM_REFRACTIVITY>
183.8443

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,11R,12S,13S,15S)-3,4,5,12,21,22,23-heptahydroxy-13-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 84 89  0  0  0  0  0  0  0  0999 V2000
    5.1150   -1.5752   -2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -0.9376   -2.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9868    0.5274   -2.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0662    1.3002   -2.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257    2.7648   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8878    3.9118    1.5132 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5721   -2.5370   -0.0840 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0119    0.9352   -3.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3545    3.0234   -1.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3426    5.4749   -1.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5223    7.2873   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    5.3439   -4.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7218    2.8812   -4.5187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5552   -3.3580   -2.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -1.6457   -2.9307 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2170   -0.7481    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6650   -5.2206    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5644   -6.4099   -0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5152   -4.7542   -2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8586   -1.9113   -3.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0348   -4.0728   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9042   -2.6975    0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4079    1.2043   -1.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1696    3.2973   -2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9622    5.3494   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385    4.8167    1.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3749    1.3725    1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -4.1036   -0.6613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2683   -2.2813    0.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 18  1  0
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 33 73  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       5.115  -1.575  -2.646  0.00  0.00           O+0
HETATM    2  C   UNK     0       4.080  -0.938  -2.721  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.987   0.527  -2.885  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.066   1.300  -2.698  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.026   2.765  -2.787  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.774   3.519  -1.873  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.766   4.916  -1.924  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.014   5.559  -2.901  0.00  0.00           C+0
HETATM    9  O   UNK     0       4.968   6.919  -2.983  0.00  0.00           O+0
HETATM   10  C   UNK     0       4.281   4.830  -3.828  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.290   3.434  -3.775  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.814  -1.407  -2.668  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.671  -2.800  -2.358  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.558  -3.341  -3.098  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.310  -2.727  -2.750  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.798  -3.279  -3.678  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.062  -2.667  -3.368  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.213  -1.414  -3.856  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.787  -1.032  -4.935  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.709  -0.482  -2.797  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.223   0.839  -2.930  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.499   1.785  -1.958  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.981   3.042  -2.070  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.274   1.453  -0.864  0.00  0.00           C+0
HETATM   25  O   UNK     0      -3.533   2.413   0.075  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.787   0.166  -0.730  0.00  0.00           C+0
HETATM   27  O   UNK     0      -4.585  -0.036   0.372  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.502  -0.845  -1.675  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.080  -2.192  -1.473  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.467  -3.219  -0.709  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.147  -4.439  -0.474  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.412  -4.649  -1.003  0.00  0.00           C+0
HETATM   33  O   UNK     0      -6.103  -5.809  -0.805  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.013  -3.661  -1.763  0.00  0.00           C+0
HETATM   35  O   UNK     0      -7.263  -3.846  -2.287  0.00  0.00           O+0
HETATM   36  C   UNK     0      -5.363  -2.453  -1.990  0.00  0.00           C+0
HETATM   37  O   UNK     0      -6.022  -1.490  -2.712  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.073  -3.183  -0.169  0.00  0.00           C+0
HETATM   39  O   UNK     0      -1.675  -3.932   0.709  0.00  0.00           O+0
HETATM   40  O   UNK     0      -1.278  -2.401  -0.929  0.00  0.00           O+0
HETATM   41  C   UNK     0      -0.004  -2.982  -1.259  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.111  -2.421  -0.367  0.00  0.00           C+0
HETATM   43  O   UNK     0       1.116  -0.972  -0.461  0.00  0.00           O+0
HETATM   44  C   UNK     0       1.735  -0.328   0.562  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.200  -0.874   1.552  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.866   1.124   0.281  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.121   1.764  -0.726  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.324   3.120  -0.966  0.00  0.00           C+0
HETATM   49  O   UNK     0       0.639   3.800  -1.933  0.00  0.00           O+0
HETATM   50  C   UNK     0       2.254   3.832  -0.218  0.00  0.00           C+0
HETATM   51  O   UNK     0       2.472   5.162  -0.453  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.977   3.203   0.785  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.888   3.912   1.513  0.00  0.00           O+0
HETATM   54  C   UNK     0       2.791   1.853   1.046  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.458  -3.021  -0.836  0.00  0.00           C+0
HETATM   56  O   UNK     0       3.572  -2.537  -0.084  0.00  0.00           O+0
HETATM   57  H   UNK     0       3.012   0.935  -3.120  0.00  0.00           H+0
HETATM   58  H   UNK     0       6.022   0.858  -2.423  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.354   3.023  -1.097  0.00  0.00           H+0
HETATM   60  H   UNK     0       6.343   5.475  -1.195  0.00  0.00           H+0
HETATM   61  H   UNK     0       5.522   7.287  -2.275  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.705   5.344  -4.592  0.00  0.00           H+0
HETATM   63  H   UNK     0       3.722   2.881  -4.519  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.555  -3.358  -2.687  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.369  -1.646  -2.931  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.908  -4.359  -3.528  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.534  -3.145  -4.734  0.00  0.00           H+0
HETATM   68  H   UNK     0      -1.609   1.121  -3.783  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.403   3.545  -1.337  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.078   1.956   0.749  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.217  -0.748   0.162  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.665  -5.221   0.110  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.564  -6.410  -0.258  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.515  -4.754  -2.016  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.859  -1.911  -3.002  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.035  -4.073  -1.118  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.904  -2.697   0.674  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.408   1.204  -1.321  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.170   3.297  -2.170  0.00  0.00           H+0
HETATM   80  H   UNK     0       1.962   5.349  -1.269  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.838   4.817   1.143  0.00  0.00           H+0
HETATM   82  H   UNK     0       3.375   1.373   1.827  0.00  0.00           H+0
HETATM   83  H   UNK     0       2.410  -4.104  -0.661  0.00  0.00           H+0
HETATM   84  H   UNK     0       3.268  -2.281   0.812  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    3   12    1                                                  
CONECT    3    4    2   57                                                  
CONECT    4    5    3   58                                                  
CONECT    5   11    6    4                                                  
CONECT    6    5    7   59                                                  
CONECT    7    6    8   60                                                  
CONECT    8    7   10    9                                                  
CONECT    9    8   61                                                       
CONECT   10    8   11   62                                                  
CONECT   11    5   10   63                                                  
CONECT   12    2   13                                                       
CONECT   13   55   14   12   64                                             
CONECT   14   15   13                                                       
CONECT   15   41   14   16   65                                             
CONECT   16   15   17   66   67                                             
CONECT   17   18   16                                                       
CONECT   18   20   19   17                                                  
CONECT   19   18                                                            
CONECT   20   18   28   21                                                  
CONECT   21   20   22   68                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   69                                                       
CONECT   24   26   25   22                                                  
CONECT   25   24   70                                                       
CONECT   26   24   28   27                                                  
CONECT   27   26   71                                                       
CONECT   28   20   26   29                                                  
CONECT   29   36   30   28                                                  
CONECT   30   38   31   29                                                  
CONECT   31   32   30   72                                                  
CONECT   32   34   31   33                                                  
CONECT   33   32   73                                                       
CONECT   34   36   32   35                                                  
CONECT   35   34   74                                                       
CONECT   36   29   34   37                                                  
CONECT   37   36   75                                                       
CONECT   38   30   40   39                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   42   15   40   76                                             
CONECT   42   55   41   43   77                                             
CONECT   43   44   42                                                       
CONECT   44   46   43   45                                                  
CONECT   45   44                                                            
CONECT   46   44   47   54                                                  
CONECT   47   48   46   78                                                  
CONECT   48   50   47   49                                                  
CONECT   49   48   79                                                       
CONECT   50   52   48   51                                                  
CONECT   51   50   80                                                       
CONECT   52   54   50   53                                                  
CONECT   53   52   81                                                       
CONECT   54   52   46   82                                                  
CONECT   55   13   42   56   83                                             
CONECT   56   55   84                                                       
CONECT   57    3                                                            
CONECT   58    4                                                            
CONECT   59    6                                                            
CONECT   60    7                                                            
CONECT   61    9                                                            
CONECT   62   10                                                            
CONECT   63   11                                                            
CONECT   64   13                                                            
CONECT   65   15                                                            
CONECT   66   16                                                            
CONECT   67   16                                                            
CONECT   68   21                                                            
CONECT   69   23                                                            
CONECT   70   25                                                            
CONECT   71   27                                                            
CONECT   72   31                                                            
CONECT   73   33                                                            
CONECT   74   35                                                            
CONECT   75   37                                                            
CONECT   76   41                                                            
CONECT   77   42                                                            
CONECT   78   47                                                            
CONECT   79   49                                                            
CONECT   80   51                                                            
CONECT   81   53                                                            
CONECT   82   54                                                            
CONECT   83   55                                                            
CONECT   84   56                                                            
MASTER        0    0    0    0    0    0    0    0   84    0  178    0
END

RDKit          3D

84 89  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₂₈O₂₀

Average Mass

780.6000 Da

Monoisotopic Mass

780.11739 Da

IUPAC Name

(10S,11R,12S,13S,15S)-3,4,5,12,21,22,23-heptahydroxy-13-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.0^{2,7}.0^{10,15}]tricosa-1(19),2,4,6,20,22-hexaen-11-yl 3,4,5-trihydroxybenzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C(\C([H])=C(/[H])C(=O)O[C@]2([H])O[C@@]3([H])C([H])([H])OC(=O)C4=C(C(O[H])=C(O[H])C(O[H])=C4[H])C4=C(O[H])C(O[H])=C(O[H])C([H])=C4C(=O)O[C@]3([H])[C@]([H])(OC(=O)C3=C([H])C(O[H])=C(O[H])C(O[H])=C3[H])[C@]2([H])O[H])C([H])=C1[H]

InChI Identifier

InChI=1S/C36H28O20/c37-14-4-1-12(2-5-14)3-6-22(42)54-36-30(48)32(56-33(49)13-7-17(38)25(43)18(39)8-13)31-21(53-36)11-52-34(50)15-9-19(40)26(44)28(46)23(15)24-16(35(51)55-31)10-20(41)27(45)29(24)47/h1-10,21,30-32,36-41,43-48H,11H2/b6-3+/t21-,30-,31-,32+,36-/m0/s1

InChI Key

WGTCGJITGVEFIQ-JWIPJYLTSA-N

Experimental Spectra

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

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Balanophora fungosa	JEOL database	Panthama, N., et al, Chem. Pharm. Bull. 57, 1352 (2009)

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	3.11	ALOGPS
logP	3.83	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	7.41	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	336.96 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	183.84 m³·mol⁻¹	ChemAxon
Polarizability	70.47 Å³	ChemAxon
Number of Rings	6	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

Panthama, N., et al. (2009). Panthama, N., et al, Chem. Pharm. Bull. 57, 1352 (2009). Chem. Pharm. Bull..

Showing NP-Card for 1-O-(E)-coumaroyl-3-galloyl-4,6-(S)-HHDP-beta-D-glucopyranose (NP0038651)

MOL for NP0038651 (1-O-(E)-coumaroyl-3-galloyl-4,6-(S)-HHDP-beta-D-glucopyranose)

3D MOL for NP0038651 (1-O-(E)-coumaroyl-3-galloyl-4,6-(S)-HHDP-beta-D-glucopyranose)

3D SDF for NP0038651 (1-O-(E)-coumaroyl-3-galloyl-4,6-(S)-HHDP-beta-D-glucopyranose)

3D-SDF for NP0038651 (1-O-(E)-coumaroyl-3-galloyl-4,6-(S)-HHDP-beta-D-glucopyranose)

PDB for NP0038651 (1-O-(E)-coumaroyl-3-galloyl-4,6-(S)-HHDP-beta-D-glucopyranose)

3D PDB for NP0038651 (1-O-(E)-coumaroyl-3-galloyl-4,6-(S)-HHDP-beta-D-glucopyranose)

SMILES for NP0038651 (1-O-(E)-coumaroyl-3-galloyl-4,6-(S)-HHDP-beta-D-glucopyranose)

INCHI for NP0038651 (1-O-(E)-coumaroyl-3-galloyl-4,6-(S)-HHDP-beta-D-glucopyranose)

Structure for NP0038651 (1-O-(E)-coumaroyl-3-galloyl-4,6-(S)-HHDP-beta-D-glucopyranose)

3D Structure for NP0038651 (1-O-(E)-coumaroyl-3-galloyl-4,6-(S)-HHDP-beta-D-glucopyranose)