NP-MRD: Showing NP-Card for {3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0240826)

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Record Information

Version

1.0

Created at

2022-09-07 00:44:26 UTC

Updated at

2022-09-07 00:44:27 UTC

NP-MRD ID

NP0240826

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

{3,4,5-Trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid. {3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is found in Polygala glomerata. {3,4,5-Trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191521512D          

 49 52  0  0  0  0            999 V2000
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 48 49  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1533004191521512D          

 49 52  0  0  0  0            999 V2000
   -0.8140   -0.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294   -0.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1422   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9268   -1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0983   -2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8829   -2.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4960   -2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2807   -2.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -3.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8937   -1.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6784   -2.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9333   -2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4484   -3.5113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7583   -2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2432   -3.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0637   -3.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0132   -2.0592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   -1.5743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7508   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5758   -0.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9408   -0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3608   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1857   -0.1541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6057    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306    0.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8356   -0.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6606   -0.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0805    0.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0656   -0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8905   -0.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2955   -1.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1205   -1.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5255   -2.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1055   -3.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5105   -3.7824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2806   -3.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8756   -2.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2007    1.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206    1.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3757    1.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707    2.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558    0.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    0.5819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852   -2.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2994   -2.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -3.2476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -2.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4709   -1.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2556   -1.6337    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
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 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  2  0  0  0  0
 29 27  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 31 37  1  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
  5 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  2  0  0  0  0
  3 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0240826

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C32H38O17/c1-43-19-11-17(12-20(44-2)25(19)38)6-10-24(37)47-30-27(40)21(13-33)48-32(30,15-34)49-31-29(42)28(41)26(39)22(46-31)14-45-23(36)9-5-16-3-7-18(35)8-4-16/h3-12,21-22,26-31,33-35,38-42H,13-15H2,1-2H3

> <INCHI_KEY>
WAVHAANZAIZEDN-UHFFFAOYSA-N

> <FORMULA>
C32H38O17

> <MOLECULAR_WEIGHT>
694.639

> <EXACT_MASS>
694.210899764

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.88156039316353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.6164732976666673

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.647049252194796

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.038801350068706

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814532563443565

> <JCHEM_POLAR_SURFACE_AREA>
260.59

> <JCHEM_REFRACTIVITY>
164.79770000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.77e-01 g/l

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

> <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  C   UNK     0      -1.519  -0.513   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.055  -0.989   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.265  -2.495   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.730  -2.971   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.050  -4.477   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.515  -4.953   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.659  -3.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.124  -4.398   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.444  -5.905   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       7.268  -3.368   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.733  -3.844   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.209  -5.309   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.304  -6.554   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.749  -5.309   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      11.654  -6.554   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.186  -6.393   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      11.225  -3.844   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.979  -2.939   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.735  -1.597   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.275  -1.581   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       9.223  -1.597   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.007  -0.271   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.547  -0.288   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      12.331   1.038   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.871   1.022   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      14.627  -0.320   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      16.166  -0.336   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      16.950   0.990   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      16.922  -1.678   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      18.462  -1.694   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.218  -3.035   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      20.758  -3.052   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      21.514  -4.393   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.730  -5.719   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      21.486  -7.060   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      19.190  -5.703   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.434  -4.361   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      11.575   2.380   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      12.359   3.705   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.035   2.396   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.279   3.737   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.251   1.070   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.711   1.086   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       0.906  -5.508   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.559  -5.032   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -1.703  -6.062   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.168  -5.586   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.879  -3.525   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.344  -3.050   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   44                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17   11   19   21                                             
CONECT   19   18   20                                                       
CONECT   20   19                                                            
CONECT   21   18   22                                                       
CONECT   22   21   23   42                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   38                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   37                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   31                                                       
CONECT   38   24   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   22   43                                                  
CONECT   43   42                                                            
CONECT   44    5   45                                                       
CONECT   45   44   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45    3   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

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

Chemical Formula

C₃₂H₃₈O₁₇

Average Mass

694.6390 Da

Monoisotopic Mass

694.21090 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(C=CC(=O)OC2C(O)C(CO)OC2(CO)OC2OC(COC(=O)C=CC3=CC=C(O)C=C3)C(O)C(O)C2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C32H38O17/c1-43-19-11-17(12-20(44-2)25(19)38)6-10-24(37)47-30-27(40)21(13-33)48-32(30,15-34)49-31-29(42)28(41)26(39)22(46-31)14-45-23(36)9-5-16-3-7-18(35)8-4-16/h3-12,21-22,26-31,33-35,38-42H,13-15H2,1-2H3

InChI Key

WAVHAANZAIZEDN-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 glomerata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acid esters. These are aromatic compounds containing an ester derivative of coumaric acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acid esters

Alternative Parents

Substituents

Coumaric acid ester
Coumaric acid or derivatives
Cinnamic acid ester
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Styrene
Methoxybenzene
Phenol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Ketal
Fatty acyl
Benzenoid
Oxane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Oxolane
Secondary alcohol
Carboxylic acid ester
Organoheterocyclic compound
Acetal
Polyol
Carboxylic acid derivative
Oxacycle
Ether
Carbonyl group
Alcohol
Primary alcohol
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organooxygen compound
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	1.05	ALOGPS
logP	0.62	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	9.04	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	260.59 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	164.8 m³·mol⁻¹	ChemAxon
Polarizability	68.88 Å³	ChemAxon
Number of Rings	4	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

73157066

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for {3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate (NP0240826)

MOL for NP0240826 ({3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D MOL for NP0240826 ({3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D SDF for NP0240826 ({3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D-SDF for NP0240826 ({3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

PDB for NP0240826 ({3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D PDB for NP0240826 ({3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

SMILES for NP0240826 ({3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

INCHI for NP0240826 ({3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

Structure for NP0240826 ({3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)

3D Structure for NP0240826 ({3,4,5-trihydroxy-6-[(4-hydroxy-3-{[3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy}-2,5-bis(hydroxymethyl)oxolan-2-yl)oxy]oxan-2-yl}methyl 3-(4-hydroxyphenyl)prop-2-enoate)