NP-MRD: Showing NP-Card for 6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate (NP0248765)

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Record Information

Version

2.0

Created at

2022-09-07 11:08:36 UTC

Updated at

2022-09-07 11:08:37 UTC

NP-MRD ID

NP0248765

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate

Description

6-(2-{[6-(Benzoyloxy)-1,2-dihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}-4-hydroxyphenoxy)-2-[(benzoyloxy)methyl]-4,5-dihydroxyoxan-3-yl benzoate belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 6-(2-{[6-(Benzoyloxy)-1,2-dihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}-4-hydroxyphenoxy)-2-[(benzoyloxy)methyl]-4,5-dihydroxyoxan-3-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004201501372D          

 57 62  0  0  0  0            999 V2000
    2.5307   -8.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -8.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8163   -9.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1018  -10.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -9.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272  -10.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3873   -8.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3272   -8.5659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -8.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0416   -9.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -8.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850   -8.5659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1850   -7.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4706   -7.3284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -7.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3136   -7.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5254   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3095   -3.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1245   -5.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
  7 17  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 31 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004201501372D          

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    2.5513   -2.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1277   -4.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -3.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6375   -3.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5876   -2.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7631   -2.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9749   -1.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7496    0.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1867   -0.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747   -4.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992   -4.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6874   -4.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245   -5.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
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  5  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
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  2 17  1  0  0  0  0
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 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
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 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
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 38 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
 44 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 31 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0248765

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1C(O)C(OC(=O)C2=CC=CC=C2)C(COC(=O)C2=CC=CC=C2)OC1OC1=CC=C(O)C=C1COC(=O)C1(O)C(O)C=CC(=O)C1OC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C41H36O16/c42-27-16-18-29(26(20-27)21-53-40(50)41(51)31(44)19-17-28(43)35(41)57-38(49)25-14-8-3-9-15-25)54-39-33(46)32(45)34(56-37(48)24-12-6-2-7-13-24)30(55-39)22-52-36(47)23-10-4-1-5-11-23/h1-20,30-35,39,42,44-46,51H,21-22H2

> <INCHI_KEY>
ZHVRIJXGENVMQB-UHFFFAOYSA-N

> <FORMULA>
C41H36O16

> <MOLECULAR_WEIGHT>
784.723

> <EXACT_MASS>
784.200335079

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
75.90967874800424

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.808250519666667

> <ALOGPS_LOGS>
-4.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.586384284592253

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.798130445689397

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5761234683734324

> <JCHEM_POLAR_SURFACE_AREA>
241.87999999999994

> <JCHEM_REFRACTIVITY>
194.48019999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 20-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-15         0                                  
HETATM    1  O   UNK     0       4.724 -15.990   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.390 -16.760   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.390 -18.300   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.057 -19.070   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.723 -18.300   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.611 -19.070   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.723 -16.760   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.611 -15.990   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.944 -16.760   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.944 -18.300   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -3.278 -15.990   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.612 -16.760   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.945 -15.990   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.945 -14.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.612 -13.680   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.278 -14.450   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.057 -15.990   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       2.780 -14.630   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.964 -13.324   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.319 -14.576   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.042 -13.217   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.581 -13.163   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.397 -14.469   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.936 -14.415   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.752 -15.721   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       9.659 -13.055   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.843 -11.749   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.304 -11.803   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.488 -10.497   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.211  -9.137   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.395  -7.831   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.118  -6.472   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.301  -5.166   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.762  -5.219   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       4.039  -6.579   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.856  -7.885   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       2.500  -6.633   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.777  -7.993   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.238  -8.046   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.578  -6.740   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.145  -5.381   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.684  -5.327   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.657  -6.418   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.380  -5.058   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.564  -3.752   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       7.024  -3.806   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       9.287  -2.392   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.470  -1.086   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.193   0.273   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      10.732   0.327   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      11.549  -0.979   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.826  -2.339   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       9.473  -7.724   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      11.012  -7.670   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       8.750  -9.084   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.566 -10.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   17                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17    7    2   18   19                                             
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   23   30                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   56                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   33   45   54                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   53                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   48                                                       
CONECT   54   44   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   31   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Value	Source
6-(2-{[6-(benzoyloxy)-1,2-dihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}-4-hydroxyphenoxy)-2-[(benzoyloxy)methyl]-4,5-dihydroxyoxan-3-yl benzoic acid	Generator

Chemical Formula

C₄₁H₃₆O₁₆

Average Mass

784.7230 Da

Monoisotopic Mass

784.20034 Da

IUPAC Name

6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate

Traditional Name

6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate

CAS Registry Number

Not Available

SMILES

OC1C(O)C(OC(=O)C2=CC=CC=C2)C(COC(=O)C2=CC=CC=C2)OC1OC1=CC=C(O)C=C1COC(=O)C1(O)C(O)C=CC(=O)C1OC(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C41H36O16/c42-27-16-18-29(26(20-27)21-53-40(50)41(51)31(44)19-17-28(43)35(41)57-38(49)25-14-8-3-9-15-25)54-39-33(46)32(45)34(56-37(48)24-12-6-2-7-13-24)30(55-39)22-52-36(47)23-10-4-1-5-11-23/h1-20,30-35,39,42,44-46,51H,21-22H2

InChI Key

ZHVRIJXGENVMQB-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Tetracarboxylic acid or derivatives
O-glycosyl compound
Benzoate ester
Benzyloxycarbonyl
4-alkoxyphenol
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Beta-hydroxy acid
Phenol
Cyclitol or derivatives
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Monosaccharide
Oxane
Tertiary alcohol
Carboxylic acid ester
Ketone
Cyclic ketone
Secondary alcohol
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Carbonyl group
Hydrocarbon derivative
Alcohol
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	3.19	ALOGPS
logP	4.81	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	8.8	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	241.88 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	194.48 m³·mol⁻¹	ChemAxon
Polarizability	75.91 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate (NP0248765)

MOL for NP0248765 (6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate)

3D MOL for NP0248765 (6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate)

3D SDF for NP0248765 (6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate)

3D-SDF for NP0248765 (6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate)

PDB for NP0248765 (6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate)

3D PDB for NP0248765 (6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate)

SMILES for NP0248765 (6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate)

INCHI for NP0248765 (6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate)

Structure for NP0248765 (6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate)

3D Structure for NP0248765 (6-{[(2-{[5-(benzoyloxy)-6-[(benzoyloxy)methyl]-3,4-dihydroxyoxan-2-yl]oxy}-5-hydroxyphenyl)methoxy]carbonyl}-5,6-dihydroxy-2-oxocyclohex-3-en-1-yl benzoate)