NP-MRD: Showing NP-Card for (2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate (NP0161702)

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Record Information

Version

2.0

Created at

2022-09-02 19:56:42 UTC

Updated at

2022-09-02 19:56:43 UTC

NP-MRD ID

NP0161702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate

Description

(2-{[5-(Acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate belongs to the class of organic compounds known as oligosaccharides. (2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate is found in Polygala amarella. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds (2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251509492D          

 78 84  0  0  0  0            999 V2000
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

138144  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1533004251509492D          

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 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 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
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 32 37  1  0  0  0  0
 28 38  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 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
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 11 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
 49 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 55 60  1  0  0  0  0
 10 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 64 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 69 71  1  0  0  0  0
 62 71  1  0  0  0  0
 71 72  1  0  0  0  0
  8 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 75 76  1  0  0  0  0
 75 77  1  0  0  0  0
  6 77  1  0  0  0  0
 77 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0161702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OCC1OC(OC2C(OC3(COC(=O)C4=CC=CC=C4)OC(CO)C(OC(=O)C4=CC=CC=C4)C3OC(=O)C3=CC=CC=C3)OC(COC(C)=O)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C51H60O27/c1-24(54)66-21-32-35(58)37(60)39(62)49(71-32)75-43-42(74-48-38(61)36(59)34(57)30(19-52)70-48)40(69-26(3)56)33(22-67-25(2)55)72-50(43)78-51(23-68-45(63)27-13-7-4-8-14-27)44(76-47(65)29-17-11-6-12-18-29)41(31(20-53)77-51)73-46(64)28-15-9-5-10-16-28/h4-18,30-44,48-50,52-53,57-62H,19-23H2,1-3H3

> <INCHI_KEY>
MWMUTIZCPAVABF-UHFFFAOYSA-N

> <FORMULA>
C51H60O27

> <MOLECULAR_WEIGHT>
1105.014

> <EXACT_MASS>
1104.332196672

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_ATOM_COUNT>
138

> <JCHEM_AVERAGE_POLARIZABILITY>
107.40212103009824

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
0.7387695219999995

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43011760814267

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.90909589141635

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653544734

> <JCHEM_POLAR_SURFACE_AREA>
384.25000000000006

> <JCHEM_REFRACTIVITY>
250.52120000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       7.551  -5.803   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.520  -6.948   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       6.996  -8.413   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       5.014  -6.628   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.984  -7.772   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.477  -7.452   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.001  -5.987   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.495  -5.667   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.019  -4.203   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.487  -3.882   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.518  -5.027   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.042  -6.491   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.072  -7.636   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.103  -6.491   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -5.609  -6.812   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -6.639  -5.667   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.164  -4.203   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -8.146  -5.987   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -8.721  -7.646   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -10.128  -7.772   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.158  -6.628   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.683  -5.163   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.982  -4.942   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.826  -8.541   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.302 -10.006   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.397 -11.252   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.023 -12.658   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -3.842 -10.006   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -4.747 -11.252   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -4.121 -12.658   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -2.589 -12.819   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -5.026 -13.904   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.400 -15.311   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -5.305 -16.557   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.837 -16.396   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.463 -14.989   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.558 -13.743   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.318  -8.541   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.783  -8.065   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.927  -9.096   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -6.607 -10.602   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -8.392  -8.620   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.536  -9.650   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.001  -9.174   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -11.321  -7.668   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -10.177  -6.638   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.712  -7.113   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -4.024  -4.707   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -4.500  -3.242   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -6.006  -2.922   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -7.037  -4.066   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -8.543  -3.746   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -9.019  -2.281   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -9.573  -4.891   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.469  -2.098   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.945  -0.633   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.452  -0.313   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.927   1.152   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -6.482  -1.457   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -1.963  -2.418   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -0.933  -1.273   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -1.408   0.191   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      -2.915   0.512   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      -3.391   1.976   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.897   2.296   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -5.373   3.761   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -2.360   3.121   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -2.836   4.585   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -0.854   2.800   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       0.177   3.945   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -0.378   1.336   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0       1.128   1.016   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -0.535  -6.812   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -1.942  -7.438   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0      -0.059  -8.276   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0      -1.090  -9.421   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       1.447  -8.596   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0       1.923 -10.061   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   77                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   73                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   60                                                  
CONECT   11   10   12   48                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   24   38                                             
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   13   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   38                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   37                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   32                                                       
CONECT   38   28   13   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   42                                                       
CONECT   48   11   49                                                       
CONECT   49   48   50   55                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
CONECT   55   49   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   55   10   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   71                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65   67                                                  
CONECT   65   64   66                                                       
CONECT   66   65                                                            
CONECT   67   64   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70   71                                                  
CONECT   70   69                                                            
CONECT   71   69   62   72                                                  
CONECT   72   71                                                            
CONECT   73    8   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73   76   77                                                  
CONECT   76   75                                                            
CONECT   77   75    6   78                                                  
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  168    0
END

View in JSmol

Synonyms

Value	Source
(2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoic acid	Generator

Chemical Formula

C₅₁H₆₀O₂₇

Average Mass

1105.0140 Da

Monoisotopic Mass

1104.33220 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OCC1OC(OC2C(OC3(COC(=O)C4=CC=CC=C4)OC(CO)C(OC(=O)C4=CC=CC=C4)C3OC(=O)C3=CC=CC=C3)OC(COC(C)=O)C(OC(C)=O)C2OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C51H60O27/c1-24(54)66-21-32-35(58)37(60)39(62)49(71-32)75-43-42(74-48-38(61)36(59)34(57)30(19-52)70-48)40(69-26(3)56)33(22-67-25(2)55)72-50(43)78-51(23-68-45(63)27-13-7-4-8-14-27)44(76-47(65)29-17-11-6-12-18-29)41(31(20-53)77-51)73-46(64)28-15-9-5-10-16-28/h4-18,30-44,48-50,52-53,57-62H,19-23H2,1-3H3

InChI Key

MWMUTIZCPAVABF-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
Polygala amarella	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
Hexacarboxylic acid or derivatives
C-glycosyl compound
Glycosyl compound
O-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Ketal
Monocyclic benzene moiety
Benzenoid
Oxane
Tetrahydrofuran
Carboxylic acid ester
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Carboxylic acid derivative
Acetal
Polyol
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Primary 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	1.1	ALOGPS
logP	0.74	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	384.25 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	250.52 m³·mol⁻¹	ChemAxon
Polarizability	107.4 Å³	ChemAxon
Number of Rings	7	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

14539992

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate (NP0161702)

MOL for NP0161702 ((2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate)

3D MOL for NP0161702 ((2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate)

3D SDF for NP0161702 ((2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate)

3D-SDF for NP0161702 ((2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate)

PDB for NP0161702 ((2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate)

3D PDB for NP0161702 ((2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate)

SMILES for NP0161702 ((2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate)

INCHI for NP0161702 ((2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate)

Structure for NP0161702 ((2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate)

3D Structure for NP0161702 ((2-{[5-(acetyloxy)-6-[(acetyloxy)methyl]-3-({6-[(acetyloxy)methyl]-3,4,5-trihydroxyoxan-2-yl}oxy)-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-bis(benzoyloxy)-5-(hydroxymethyl)oxolan-2-yl)methyl benzoate)