NP-MRD: Showing NP-Card for (2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate (NP0328122)

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Record Information

Version

2.0

Created at

2022-09-12 11:18:25 UTC

Updated at

2022-09-12 11:18:26 UTC

NP-MRD ID

NP0328122

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate

Description

(2-{[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate 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. (2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate is found in Viburnum cylindricum. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose (2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004181500072D          

 47 50  0  0  0  0            999 V2000
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END

     RDKit          3D

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  1 50  1  0
M  END


  Mrv1533004181500072D          

 47 50  0  0  0  0            999 V2000
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 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
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 12 43  1  0  0  0  0
  5 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328122

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C(O)C(CO)OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2OC2OC(CO)C(O)C(O)C2O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H36O17/c1-13(33)42-26-23(37)20(11-32)47-30(27(26)43-14(2)34)45-18-9-5-7-16(35)21(18)28(40)41-12-15-6-3-4-8-17(15)44-29-25(39)24(38)22(36)19(10-31)46-29/h3-9,19-20,22-27,29-32,35-39H,10-12H2,1-2H3

> <INCHI_KEY>
PWVGJHYXOTZQHE-UHFFFAOYSA-N

> <FORMULA>
C30H36O17

> <MOLECULAR_WEIGHT>
668.601

> <EXACT_MASS>
668.195249699

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.361432484125096

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate

> <ALOGPS_LOGP>
0.21

> <JCHEM_LOGP>
-0.21338543366666635

> <ALOGPS_LOGS>
-2.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.139010201962114

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.733187217433215

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092344897183

> <JCHEM_POLAR_SURFACE_AREA>
257.42999999999995

> <JCHEM_REFRACTIVITY>
151.23040000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 18-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   18-APR-15         0                                  
HETATM    1  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.667 -16.940   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.000 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.001 -11.550   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   43                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   43                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   14   21                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   25   31                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43   12    5   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoic acid	Generator

Chemical Formula

C₃₀H₃₆O₁₇

Average Mass

668.6010 Da

Monoisotopic Mass

668.19525 Da

IUPAC Name

(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate

Traditional Name

(2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C(O)C(CO)OC(OC2=CC=CC(O)=C2C(=O)OCC2=CC=CC=C2OC2OC(CO)C(O)C(O)C2O)C1OC(C)=O

InChI Identifier

InChI=1S/C30H36O17/c1-13(33)42-26-23(37)20(11-32)47-30(27(26)43-14(2)34)45-18-9-5-7-16(35)21(18)28(40)41-12-15-6-3-4-8-17(15)44-29-25(39)24(38)22(36)19(10-31)46-29/h3-9,19-20,22-27,29-32,35-39H,10-12H2,1-2H3

InChI Key

PWVGJHYXOTZQHE-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

Species Name	Source	Reference
Viburnum cylindricum	LOTUS Database	35616633

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-hydroxybenzoic acid ester
O-glycosyl compound
Benzoate ester
Benzyloxycarbonyl
Salicylic acid or derivatives
Benzoic acid or derivatives
Tricarboxylic acid or derivatives
Phenoxy compound
Benzoyl
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sugar acid
Monosaccharide
Monocyclic benzene moiety
Oxane
Benzenoid
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Alcohol
Primary alcohol
Carbonyl group
Organic oxide
Hydrocarbon derivative
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	0.21	ALOGPS
logP	-0.21	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	9.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	257.43 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	151.23 m³·mol⁻¹	ChemAxon
Polarizability	62.36 Å³	ChemAxon
Number of Rings	4	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

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DrugBank ID

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Phenol Explorer Compound ID

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FoodDB ID

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KNApSAcK ID

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Chemspider ID

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KEGG Compound ID

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BioCyc ID

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BiGG ID

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Wikipedia Link

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METLIN ID

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PubChem Compound

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PDB ID

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ChEBI ID

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Good Scents ID

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References

General References

LOTUS database [Link]

Showing NP-Card for (2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate (NP0328122)

MOL for NP0328122 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate)

3D MOL for NP0328122 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate)

3D SDF for NP0328122 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate)

3D-SDF for NP0328122 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate)

PDB for NP0328122 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate)

3D PDB for NP0328122 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate)

SMILES for NP0328122 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate)

INCHI for NP0328122 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate)

Structure for NP0328122 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate)

3D Structure for NP0328122 ((2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[3,4-bis(acetyloxy)-5-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-hydroxybenzoate)