NP-MRD: Showing NP-Card for 1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate (NP0247835)

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Record Information

Version

2.0

Created at

2022-09-07 09:49:25 UTC

Updated at

2022-09-07 09:49:25 UTC

NP-MRD ID

NP0247835

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate

Description

1,4-Bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate 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. 1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate is found in Gymnadenia conopsea. 1,4-Bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231522052D          

 68 72  0  0  0  0            999 V2000
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   -4.4411  -12.1731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9813    0.8173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2784   -0.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  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
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  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
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 27 28  2  0  0  0  0
 11 28  1  0  0  0  0
  5 29  1  0  0  0  0
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 30 45  1  0  0  0  0
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  5 47  1  0  0  0  0
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 52 53  1  0  0  0  0
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 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 58 61  1  0  0  0  0
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 61 63  1  0  0  0  0
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 65 66  1  0  0  0  0
 54 67  1  0  0  0  0
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 51 68  1  0  0  0  0
M  END

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
    4.1954    5.1058   -1.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    3.7783   -1.7861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6701    3.7088   -2.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7548    2.7006   -1.7675 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0121   -1.7659   -1.0864 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231522052D          

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M  END
> <DATABASE_ID>
NP0247835

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC(CC(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)(OC1OC(COC(C)=O)C(O)C(OC(C)=O)C1O)C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H60O24/c1-20(2)13-44(68-42-38(57)39(62-22(4)48)33(52)29(67-42)19-59-21(3)47,43(58)61-18-24-7-11-26(12-8-24)64-41-37(56)35(54)32(51)28(16-46)66-41)14-30(49)60-17-23-5-9-25(10-6-23)63-40-36(55)34(53)31(50)27(15-45)65-40/h5-12,20,27-29,31-42,45-46,50-57H,13-19H2,1-4H3

> <INCHI_KEY>
NPHDSQQCLBMKFW-UHFFFAOYSA-N

> <FORMULA>
C44H60O24

> <MOLECULAR_WEIGHT>
972.94

> <EXACT_MASS>
972.347452812

> <JCHEM_ACCEPTOR_COUNT>
20

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
96.72818877564731

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-bis(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
-1.7178826939999994

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.177711457864008

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.742238011160016

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395345629174

> <JCHEM_POLAR_SURFACE_AREA>
362.88000000000005

> <JCHEM_REFRACTIVITY>
220.99240000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.66e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-bis(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       0.294 -11.321   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.170 -10.845   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.315 -11.876   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.491  -9.339   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.955  -8.863   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.955 -10.403   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.289 -11.173   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.696 -11.800   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.289 -12.713   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.955 -13.483   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.955 -15.023   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.622 -15.793   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.622 -17.333   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.955 -18.103   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.955 -19.643   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.289 -20.413   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -4.289 -21.953   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.623 -22.723   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.623 -24.263   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.956 -25.033   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.956 -21.953   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -8.290 -22.723   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -6.956 -20.413   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -8.290 -19.643   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.623 -19.643   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -5.623 -18.103   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -4.289 -17.333   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -4.289 -15.793   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.420  -8.387   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.564  -9.418   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -5.244 -10.924   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -6.389 -11.955   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.068 -13.461   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -7.213 -14.491   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.893 -15.998   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -5.428 -16.474   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.037 -17.028   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.853 -11.479   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.998 -12.509   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -8.173  -9.972   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -9.638  -9.496   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -10.782 -10.527   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -10.462 -12.033   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -12.247 -10.051   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.029  -8.942   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.349  -7.435   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.479  -7.399   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.510  -6.254   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -0.973  -7.078   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.497  -5.614   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.009  -5.294   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.485  -3.829   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       2.991  -3.509   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.022  -4.653   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       5.528  -4.333   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       6.004  -2.868   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       4.974  -1.724   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       5.450  -0.259   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       4.419   0.885   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0       4.895   2.350   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0       6.956   0.061   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       7.432   1.526   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       7.986  -1.084   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       9.493  -0.763   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       7.510  -2.548   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       8.541  -3.693   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       3.546  -6.118   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.040  -6.438   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   29   47                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   28                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   27                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25                                                            
CONECT   27   14   28                                                       
CONECT   28   27   11                                                       
CONECT   29    5   30                                                       
CONECT   30   29   31   45                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   30   46                                                  
CONECT   46   45                                                            
CONECT   47    5   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   68                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   67                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57   65                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   61                                                  
CONECT   59   58   60                                                       
CONECT   60   59                                                            
CONECT   61   58   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   56   66                                                  
CONECT   66   65                                                            
CONECT   67   54   68                                                       
CONECT   68   67   51                                                       
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

View in JSmol

Synonyms

Value	Source
1,4-Bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioic acid	Generator

Chemical Formula

C₄₄H₆₀O₂₄

Average Mass

972.9400 Da

Monoisotopic Mass

972.34745 Da

IUPAC Name

1,4-bis(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate

Traditional Name

1,4-bis(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate

CAS Registry Number

Not Available

SMILES

CC(C)CC(CC(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1)(OC1OC(COC(C)=O)C(O)C(OC(C)=O)C1O)C(=O)OCC1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C44H60O24/c1-20(2)13-44(68-42-38(57)39(62-22(4)48)33(52)29(67-42)19-59-21(3)47,43(58)61-18-24-7-11-26(12-8-24)64-41-37(56)35(54)32(51)28(16-46)66-41)14-30(49)60-17-23-5-9-25(10-6-23)63-40-36(55)34(53)31(50)27(15-45)65-40/h5-12,20,27-29,31-42,45-46,50-57H,13-19H2,1-4H3

InChI Key

NPHDSQQCLBMKFW-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
Gymnadenia conopsea	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

Fatty acyl glycoside of mono- or disaccharide
Phenolic glycoside
Fatty acyl glycoside
Tetracarboxylic acid or derivatives
Alkyl glycoside
O-glycosyl compound
Benzyloxycarbonyl
Phenoxy compound
Phenol ether
Fatty acid ester
Benzenoid
Fatty acyl
Oxane
Monocyclic benzene moiety
Monosaccharide
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Alcohol
Carbonyl group
Organic oxide
Primary alcohol
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	0.17	ALOGPS
logP	-1.7	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.74	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	20	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	362.88 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	220.99 m³·mol⁻¹	ChemAxon
Polarizability	96.73 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate (NP0247835)

MOL for NP0247835 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

3D MOL for NP0247835 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

3D SDF for NP0247835 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

3D-SDF for NP0247835 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

PDB for NP0247835 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

3D PDB for NP0247835 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

SMILES for NP0247835 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

INCHI for NP0247835 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

Structure for NP0247835 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)

3D Structure for NP0247835 (1,4-bis[(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)methyl] 2-{[4-(acetyloxy)-6-[(acetyloxy)methyl]-3,5-dihydroxyoxan-2-yl]oxy}-2-(2-methylpropyl)butanedioate)