NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate (NP0146046)

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Record Information

Version

2.0

Created at

2022-09-02 01:22:12 UTC

Updated at

2022-09-02 01:22:12 UTC

NP-MRD ID

NP0146046

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate

Description

3-[2-O-(3,4,5-Trihydroxybenzoyl)-6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl]-2,3',4,4',6-pentahydroxybenzophenone 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. (2s,3r,4s,5s,6r)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate is found in Mangifera indica. Based on a literature review very few articles have been published on 3-[2-O-(3,4,5-Trihydroxybenzoyl)-6-O-(4-hydroxybenzoyl)-beta-D-glucopyranosyl]-2,3',4,4',6-pentahydroxybenzophenone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022203222D          

 50 54  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309022203222D          

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    5.7158   -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
    5.7158   -4.1250    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
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -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  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    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
    5.0013   -3.7125    0.0000 C   0  0  0  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
    2.8579   -4.1250    0.0000 C   0  0  2  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
    1.4289   -4.9500    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 C   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 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
    2.1434   -8.6625    0.0000 O   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
    0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  2  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
    4.2868   -0.0000    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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    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  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 17 24  1  0  0  0  0
 14 25  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 31 39  1  0  0  0  0
 27 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
  5 42  1  0  0  0  0
 42 43  1  6  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
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 44 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0146046

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O[C@@H]1COC(=O)C1=CC=C(O)C=C1)C1=C(O)C=C(O)C(C(=O)C2=CC=C(O)C(O)=C2)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H28O17/c34-15-4-1-12(2-5-15)32(46)48-11-22-27(43)29(45)31(50-33(47)14-8-20(39)26(42)21(40)9-14)30(49-22)24-19(38)10-18(37)23(28(24)44)25(41)13-3-6-16(35)17(36)7-13/h1-10,22,27,29-31,34-40,42-45H,11H2/t22-,27-,29+,30+,31-/m1/s1

> <INCHI_KEY>
POUWJMQLFDEGQD-JMPMIDNKSA-N

> <FORMULA>
C33H28O17

> <MOLECULAR_WEIGHT>
696.57

> <EXACT_MASS>
696.132649442

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
65.58961512353949

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
4.2337897506666655

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.542300116441577

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.627608477910258

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548941805545263

> <JCHEM_POLAR_SURFACE_AREA>
301.43

> <JCHEM_REFRACTIVITY>
167.22389999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      14.670 -11.550   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.336  -0.770   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   42                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   27                                                  
CONECT    8    7    9   25                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   25                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   17                                                       
CONECT   25   14    8   26                                                  
CONECT   26   25                                                            
CONECT   27    7   28   40                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   39                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   31                                                       
CONECT   40   27   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40    5   43                                                  
CONECT   43   42                                                            
CONECT   44    2   45   50                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   44                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

View in JSmol

Synonyms

Value	Source
3-[2-O-(3,4,5-Trihydroxybenzoyl)-6-O-(4-hydroxybenzoyl)-b-D-glucopyranosyl]-2,3',4,4',6-pentahydroxybenzophenone	Generator
3-[2-O-(3,4,5-Trihydroxybenzoyl)-6-O-(4-hydroxybenzoyl)-β-D-glucopyranosyl]-2,3',4,4',6-pentahydroxybenzophenone	Generator

Chemical Formula

C₃₃H₂₈O₁₇

Average Mass

696.5700 Da

Monoisotopic Mass

696.13265 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate

Traditional Name

(2S,3R,4S,5S,6R)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

O[C@H]1[C@H](O)[C@@H](OC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O[C@@H]1COC(=O)C1=CC=C(O)C=C1)C1=C(O)C=C(O)C(C(=O)C2=CC=C(O)C(O)=C2)=C1O

InChI Identifier

InChI=1S/C33H28O17/c34-15-4-1-12(2-5-15)32(46)48-11-22-27(43)29(45)31(50-33(47)14-8-20(39)26(42)21(40)9-14)30(49-22)24-19(38)10-18(37)23(28(24)44)25(41)13-3-6-16(35)17(36)7-13/h1-10,22,27,29-31,34-40,42-45H,11H2/t22-,27-,29+,30+,31-/m1/s1

InChI Key

POUWJMQLFDEGQD-JMPMIDNKSA-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
Mangifera indica	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
Benzophenone
Aryl-phenylketone
Galloyl ester
Diphenylmethane
Hexose monosaccharide
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
C-glycosyl compound
Benzoate ester
Phloroglucinol derivative
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Catechol
Benzoyl
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Oxane
Monosaccharide
Vinylogous acid
Carboxylic acid ester
Secondary alcohol
1,2-diol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Carboxylic acid derivative
Dialkyl ether
Hydrocarbon derivative
Organic oxide
Alcohol
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	2.79	ALOGPS
logP	4.23	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	6.63	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	301.43 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	167.22 m³·mol⁻¹	ChemAxon
Polarizability	65.59 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

103884698

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

102076687

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-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate (NP0146046)

MOL for NP0146046 ((2s,3r,4s,5s,6r)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

3D MOL for NP0146046 ((2s,3r,4s,5s,6r)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

3D SDF for NP0146046 ((2s,3r,4s,5s,6r)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0146046 ((2s,3r,4s,5s,6r)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

PDB for NP0146046 ((2s,3r,4s,5s,6r)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

3D PDB for NP0146046 ((2s,3r,4s,5s,6r)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

SMILES for NP0146046 ((2s,3r,4s,5s,6r)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

INCHI for NP0146046 ((2s,3r,4s,5s,6r)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

Structure for NP0146046 ((2s,3r,4s,5s,6r)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)

3D Structure for NP0146046 ((2s,3r,4s,5s,6r)-2-[3-(3,4-dihydroxybenzoyl)-2,4,6-trihydroxyphenyl]-4,5-dihydroxy-6-[(4-hydroxybenzoyloxy)methyl]oxan-3-yl 3,4,5-trihydroxybenzoate)