NP-MRD: Showing NP-Card for 2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-3-yl benzoate (NP0323542)

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Record Information

Version

2.0

Created at

2022-09-12 03:01:55 UTC

Updated at

2022-09-12 03:01:55 UTC

NP-MRD ID

NP0323542

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

2-[(Benzoyloxy)methyl]-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-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. 2-[(Benzoyloxy)methyl]-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-3-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191522332D          

 49 53  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
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    1.1018  -10.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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
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 23 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004191522332D          

 49 53  0  0  0  0            999 V2000
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    1.4891   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -7.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3136   -7.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7009   -7.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254   -7.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9626   -7.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7871   -7.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243   -8.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1744   -6.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372   -6.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9127   -6.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   -5.6234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8629   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4257   -4.1953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8130   -3.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3758   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -2.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1640   -3.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6012   -4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395   -3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522   -4.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    0.0778   -2.8824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9023   -2.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375   -3.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0248   -2.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    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
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  2  9  1  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 25 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 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
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 40 45  1  0  0  0  0
 36 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 23 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0323542

> <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)C1O

> <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

> <INCHI_KEY>
RXEAREBYFQWHMO-UHFFFAOYSA-N

> <FORMULA>
C34H32O15

> <MOLECULAR_WEIGHT>
680.615

> <EXACT_MASS>
680.17412033

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
65.65477595430862

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
2.312950671

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.985475333250319

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.388437343933802

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5753557470251316

> <JCHEM_POLAR_SURFACE_AREA>
235.80999999999995

> <JCHEM_REFRACTIVITY>
164.65819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.83e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-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       2.057 -15.990   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334 -14.630   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.780 -14.630   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.964 -13.324   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       4.319 -14.576   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       5.042 -13.217   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.581 -13.163   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.397 -14.469   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.936 -14.415   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.752 -15.721   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       9.659 -13.055   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.843 -11.749   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.304 -11.803   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.488 -10.497   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.211  -9.137   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       6.395  -7.831   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.118  -6.472   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.301  -5.166   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.762  -5.219   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.039  -6.579   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.856  -7.885   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.500  -6.633   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.777  -7.993   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.238  -8.046   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.578  -6.740   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.145  -5.381   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.684  -5.327   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.657  -6.418   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       9.380  -5.058   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       8.564  -3.752   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       7.024  -3.806   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.287  -2.392   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.470  -1.086   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.193   0.273   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.732   0.327   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      11.549  -0.979   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      10.826  -2.339   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.473  -7.724   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      11.012  -7.670   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       8.750  -9.084   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       9.566 -10.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2   10   11                                             
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   15   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   48                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   36                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   25   37   46                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   40                                                       
CONECT   46   36   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   23   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
2-[(Benzoyloxy)methyl]-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-3-yl benzoic acid	Generator

Chemical Formula

C₃₄H₃₂O₁₅

Average Mass

680.6150 Da

Monoisotopic Mass

680.17412 Da

IUPAC Name

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

Traditional Name

[3-(benzoyloxy)-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-2-yl]methyl 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)C1O

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

InChI Key

RXEAREBYFQWHMO-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
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	1.91	ALOGPS
logP	2.31	ChemAxon
logS	-3.6	ALOGPS
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	65.65 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

72670382

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-3-yl benzoate (NP0323542)

MOL for NP0323542 (2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-3-yl benzoate)

3D MOL for NP0323542 (2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-3-yl benzoate)

3D SDF for NP0323542 (2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-3-yl benzoate)

3D-SDF for NP0323542 (2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-3-yl benzoate)

PDB for NP0323542 (2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-3-yl benzoate)

3D PDB for NP0323542 (2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-3-yl benzoate)

SMILES for NP0323542 (2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-3-yl benzoate)

INCHI for NP0323542 (2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-3-yl benzoate)

Structure for NP0323542 (2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-3-yl benzoate)

3D Structure for NP0323542 (2-[(benzoyloxy)methyl]-4,5-dihydroxy-6-{4-hydroxy-2-[(1,2,6-trihydroxy-5-oxocyclohex-3-ene-1-carbonyloxy)methyl]phenoxy}oxan-3-yl benzoate)