NP-MRD: Showing NP-Card for 2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate (NP0256693)

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Record Information

Version

1.0

Created at

2022-09-07 21:36:24 UTC

Updated at

2022-09-07 21:36:25 UTC

NP-MRD ID

NP0256693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate

Description

2-({[3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate 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. 2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate is found in Polygala wattersii. 2-({[3-(3,4-Dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191514432D          

 76 82  0  0  0  0            999 V2000
    2.6861   -3.5506    0.0000 O   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
  3  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  1  0  0  0  0
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  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
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 13 14  2  0  0  0  0
 15 13  1  4  0  0  0
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 18 19  1  0  0  0  0
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 17 24  1  0  0  0  0
 10 25  1  0  0  0  0
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 29 31  1  0  0  0  0
 10 31  1  0  0  0  0
 31 32  1  0  0  0  0
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 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
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  8 41  1  0  0  0  0
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  7 58  1  0  0  0  0
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 75 76  1  0  0  0  0
M  END

     RDKit          3D

134140  0  0  0  0  0  0  0  0999 V2000
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   -1.1152    0.8598   -4.3995 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004191514432D          

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 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  2  0  0  0  0
 51 57  1  0  0  0  0
 45 58  1  0  0  0  0
  7 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 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
 62 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 60 69  1  0  0  0  0
 69 70  1  0  0  0  0
  5 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
  3 75  1  0  0  0  0
 75 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0256693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(COC(=O)C=CC2=CC=C(O)C(O)=C2)(OC2OC(CO)C(OC(=O)C=CC3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(OC(=O)C2=CC=CC=C2)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H58O27/c50-17-28-34(59)37(62)39(64)46(68-28)72-42-41(71-33(58)15-9-22-6-11-25(54)12-7-22)31(20-53)70-48(43(42)73-47-40(65)38(63)35(60)29(18-51)69-47)76-49(21-67-32(57)14-10-23-8-13-26(55)27(56)16-23)44(36(61)30(19-52)75-49)74-45(66)24-4-2-1-3-5-24/h1-16,28-31,34-44,46-48,50-56,59-65H,17-21H2

> <INCHI_KEY>
YFXZQHXEPQRGQI-UHFFFAOYSA-N

> <FORMULA>
C49H58O27

> <MOLECULAR_WEIGHT>
1078.976

> <EXACT_MASS>
1078.316546608

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
104.03510608454368

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate

> <ALOGPS_LOGP>
0.56

> <JCHEM_LOGP>
-0.4181209353333338

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.61308756621772

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.99177314239332

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678621638029891

> <JCHEM_POLAR_SURFACE_AREA>
426.73000000000013

> <JCHEM_REFRACTIVITY>
248.50080000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl 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                                  
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HETATM    2  C   UNK     0       3.984  -7.772   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.477  -7.452   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.001  -5.987   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.495  -5.667   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.019  -4.203   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.487  -3.882   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.518  -5.027   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.042  -6.491   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.072  -7.636   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.103  -6.491   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.609  -6.812   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -6.639  -5.667   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -6.164  -4.203   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -8.146  -5.987   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -8.982  -4.942   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -10.683  -5.163   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -11.618  -3.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.145  -4.139   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -13.737  -5.561   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -15.264  -5.759   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -12.801  -6.784   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -13.393  -8.206   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -11.274  -6.585   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.826  -8.541   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.302 -10.006   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.397 -11.252   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.023 -12.658   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.842 -10.006   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -4.747 -11.252   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.318  -8.541   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -5.783  -8.065   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -6.927  -9.096   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.607 -10.602   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -8.392  -8.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -9.536  -9.650   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -11.001  -9.174   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -11.321  -7.668   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.177  -6.638   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.712  -7.113   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.024  -4.707   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.500  -3.242   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -6.006  -2.922   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -7.037  -4.066   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.469  -2.098   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.945  -0.633   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -5.452  -0.313   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -5.927   1.152   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -6.482  -1.457   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -7.988  -1.137   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -9.019  -2.281   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.543  -3.746   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -9.573  -4.891   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -11.080  -4.570   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -12.110  -5.715   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -11.556  -3.106   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -10.525  -1.961   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.963  -2.418   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -0.933  -1.273   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -1.408   0.191   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -2.915   0.512   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      -3.391   1.976   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -4.897   2.296   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -5.373   3.761   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -2.360   3.121   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -2.836   4.585   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      -0.854   2.800   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       0.177   3.945   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0      -0.378   1.336   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       1.128   1.016   0.000  0.00  0.00           O+0
HETATM   71  C   UNK     0      -0.535  -6.812   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -1.942  -7.438   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      -0.059  -8.276   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0      -1.090  -9.421   0.000  0.00  0.00           O+0
HETATM   75  C   UNK     0       1.447  -8.596   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       1.923 -10.061   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   75                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   71                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   58                                                  
CONECT    8    7    9   41                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   25   31                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   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   10   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   10   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35                                                       
CONECT   41    8   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   58                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   57                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   51                                                       
CONECT   58   45    7   59                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   69                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63   65                                                  
CONECT   63   62   64                                                       
CONECT   64   63                                                            
CONECT   65   62   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   60   70                                                  
CONECT   70   69                                                            
CONECT   71    5   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73    3   76                                                  
CONECT   76   75                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  164    0
END

View in JSmol

Synonyms

Value	Source
2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoic acid	Generator

Chemical Formula

C₄₉H₅₈O₂₇

Average Mass

1078.9760 Da

Monoisotopic Mass

1078.31655 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OCC1OC(COC(=O)C=CC2=CC=C(O)C(O)=C2)(OC2OC(CO)C(OC(=O)C=CC3=CC=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C2OC2OC(CO)C(O)C(O)C2O)C(OC(=O)C2=CC=CC=C2)C1O

InChI Identifier

InChI=1S/C49H58O27/c50-17-28-34(59)37(62)39(64)46(68-28)72-42-41(71-33(58)15-9-22-6-11-25(54)12-7-22)31(20-53)70-48(43(42)73-47-40(65)38(63)35(60)29(18-51)69-47)76-49(21-67-32(57)14-10-23-8-13-26(55)27(56)16-23)44(36(61)30(19-52)75-49)74-45(66)24-4-2-1-3-5-24/h1-16,28-31,34-44,46-48,50-56,59-65H,17-21H2

InChI Key

YFXZQHXEPQRGQI-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 wattersii	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
Coumaric acid ester
Hydroxycinnamic acid or derivatives
Coumaric acid or derivatives
Cinnamic acid or derivatives
Cinnamic acid ester
Glycosyl compound
O-glycosyl compound
C-glycosyl compound
Benzoate ester
Tricarboxylic acid or derivatives
Benzoic acid or derivatives
Catechol
Benzoyl
Styrene
1-hydroxy-4-unsubstituted benzenoid
Phenol
Fatty acid ester
Ketal
1-hydroxy-2-unsubstituted benzenoid
Fatty acyl
Oxane
Monocyclic benzene moiety
Benzenoid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
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	0.56	ALOGPS
logP	-0.42	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.99	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	426.73 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	248.5 m³·mol⁻¹	ChemAxon
Polarizability	104.04 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

85203589

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate (NP0256693)

MOL for NP0256693 (2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate)

3D MOL for NP0256693 (2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate)

3D SDF for NP0256693 (2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate)

3D-SDF for NP0256693 (2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate)

PDB for NP0256693 (2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate)

3D PDB for NP0256693 (2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate)

SMILES for NP0256693 (2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate)

INCHI for NP0256693 (2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate)

Structure for NP0256693 (2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate)

3D Structure for NP0256693 (2-({[3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy}methyl)-4-hydroxy-5-(hydroxymethyl)-2-{[6-(hydroxymethyl)-5-{[3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-3,4-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})oxan-2-yl]oxy}oxolan-3-yl benzoate)