NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1r,2r,6r)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate (NP0225493)

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Record Information

Version

2.0

Created at

2022-09-06 04:13:58 UTC

Updated at

2022-09-06 04:13:58 UTC

NP-MRD ID

NP0225493

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1r,2r,6r)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate

Description

1Alpha,2alpha,6alpha-Trihydroxy-5-oxo-3-cyclohexene-1-carboxylic acid 2-[(4-O,6-O-dibenzoyl-beta-L-glucopyranosyl)oxy]-5-hydroxybenzyl ester 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. Based on a literature review very few articles have been published on 1alpha,2alpha,6alpha-Trihydroxy-5-oxo-3-cyclohexene-1-carboxylic acid 2-[(4-O,6-O-dibenzoyl-beta-L-glucopyranosyl)oxy]-5-hydroxybenzyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062206142D          

 49 53  0  0  1  0            999 V2000
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1413   -4.5873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.9538   -4.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841   -5.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019   -5.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 44  1  0  0  0  0
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 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
M  END

     RDKit          3D

 81 85  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309062206142D          

 49 53  0  0  1  0            999 V2000
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    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3289   -5.9945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413   -4.5873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6110   -3.9553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9538   -4.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841   -5.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2019   -5.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7322   -6.4832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3895   -5.9945    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1073   -6.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 18  1  1  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  6  0  0  0
  7 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  1  1  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
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
  2 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 44 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0225493

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@@H](OC(=O)C2=CC=CC=C2)[C@H](COC(=O)C2=CC=CC=C2)O[C@@H]1OC1=CC=C(O)C=C1COC(=O)[C@@]1(O)[C@H](O)C=CC(=O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H32O15/c35-21-11-13-23(20(15-21)16-46-33(43)34(44)25(37)14-12-22(36)29(34)40)47-32-27(39)26(38)28(49-31(42)19-9-5-2-6-10-19)24(48-32)17-45-30(41)18-7-3-1-4-8-18/h1-15,24-29,32,35,37-40,44H,16-17H2/t24-,25+,26-,27-,28-,29-,32-,34+/m0/s1

> <INCHI_KEY>
RXEAREBYFQWHMO-FBXBSEEZSA-N

> <FORMULA>
C34H32O15

> <MOLECULAR_WEIGHT>
680.615

> <EXACT_MASS>
680.17412033

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
66.31563472492729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate

> <JCHEM_LOGP>
2.312950671

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.98547533325032

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.388437343933802

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5753557470251325

> <JCHEM_POLAR_SURFACE_AREA>
235.80999999999997

> <JCHEM_REFRACTIVITY>
164.6581999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.670  -2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.681 -11.190   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.197  -8.563   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.207  -7.383   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.714  -8.295   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      17.704  -9.475   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.177 -10.922   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      18.167 -12.102   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      15.660 -11.190   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      15.134 -12.637   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   44                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   34                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   30                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    9   16                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22   28                                             
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   20   29                                                  
CONECT   29   28                                                            
CONECT   30    7   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32    5   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    2   45   49                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   44                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
1a,2a,6a-Trihydroxy-5-oxo-3-cyclohexene-1-carboxylate 2-[(4-O,6-O-dibenzoyl-b-L-glucopyranosyl)oxy]-5-hydroxybenzyl ester	Generator
1a,2a,6a-Trihydroxy-5-oxo-3-cyclohexene-1-carboxylic acid 2-[(4-O,6-O-dibenzoyl-b-L-glucopyranosyl)oxy]-5-hydroxybenzyl ester	Generator
1alpha,2alpha,6alpha-Trihydroxy-5-oxo-3-cyclohexene-1-carboxylate 2-[(4-O,6-O-dibenzoyl-beta-L-glucopyranosyl)oxy]-5-hydroxybenzyl ester	Generator
1Α,2α,6α-trihydroxy-5-oxo-3-cyclohexene-1-carboxylate 2-[(4-O,6-O-dibenzoyl-β-L-glucopyranosyl)oxy]-5-hydroxybenzyl ester	Generator
1Α,2α,6α-trihydroxy-5-oxo-3-cyclohexene-1-carboxylic acid 2-[(4-O,6-O-dibenzoyl-β-L-glucopyranosyl)oxy]-5-hydroxybenzyl ester	Generator

Chemical Formula

C₃₄H₃₂O₁₅

Average Mass

680.6150 Da

Monoisotopic Mass

680.17412 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate

Traditional Name

(2S,3R,4S,5S,6R)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1R,2R,6R)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](OC(=O)C2=CC=CC=C2)[C@H](COC(=O)C2=CC=CC=C2)O[C@@H]1OC1=CC=C(O)C=C1COC(=O)[C@@]1(O)[C@H](O)C=CC(=O)[C@@H]1O

InChI Identifier

InChI=1S/C34H32O15/c35-21-11-13-23(20(15-21)16-46-33(43)34(44)25(37)14-12-22(36)29(34)40)47-32-27(39)26(38)28(49-31(42)19-9-5-2-6-10-19)24(48-32)17-45-30(41)18-7-3-1-4-8-18/h1-15,24-29,32,35,37-40,44H,16-17H2/t24-,25+,26-,27-,28-,29-,32-,34+/m0/s1

InChI Key

RXEAREBYFQWHMO-FBXBSEEZSA-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
O-glycosyl compound
Benzoate ester
Benzyloxycarbonyl
4-alkoxyphenol
Benzoic acid or derivatives
Tricarboxylic 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
Ketone
Carboxylic acid ester
Cyclic ketone
Secondary alcohol
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
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	2.31	ChemAxon
pKa (Strongest Acidic)	9.39	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	235.81 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	164.66 m³·mol⁻¹	ChemAxon
Polarizability	66.32 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

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

101930169

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1r,2r,6r)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate (NP0225493)

MOL for NP0225493 ((2s,3r,4s,5s,6r)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1r,2r,6r)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate)

3D MOL for NP0225493 ((2s,3r,4s,5s,6r)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1r,2r,6r)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate)

3D SDF for NP0225493 ((2s,3r,4s,5s,6r)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1r,2r,6r)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate)

3D-SDF for NP0225493 ((2s,3r,4s,5s,6r)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1r,2r,6r)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate)

PDB for NP0225493 ((2s,3r,4s,5s,6r)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1r,2r,6r)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate)

3D PDB for NP0225493 ((2s,3r,4s,5s,6r)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1r,2r,6r)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate)

SMILES for NP0225493 ((2s,3r,4s,5s,6r)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1r,2r,6r)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate)

INCHI for NP0225493 ((2s,3r,4s,5s,6r)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1r,2r,6r)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate)

Structure for NP0225493 ((2s,3r,4s,5s,6r)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1r,2r,6r)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate)

3D Structure for NP0225493 ((2s,3r,4s,5s,6r)-2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-(4-hydroxy-2-{[(1r,2r,6r)-1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy]methyl}phenoxy)oxan-3-yl benzoate)