NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate (NP0165644)

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Record Information

Version

2.0

Created at

2022-09-03 00:50:47 UTC

Updated at

2022-09-03 00:50:47 UTC

NP-MRD ID

NP0165644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring. [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate is found in Polygala glomerata, Polygala karensium and Polygala wattersii. Based on a literature review very few articles have been published on [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032202502D          

 47 50  0  0  1  0            999 V2000
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    5.2490   -6.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360   -5.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 85 88  0  0  0  0  0  0  0  0999 V2000
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 47 85  1  0
M  END


  Mrv1652309032202502D          

 47 50  0  0  1  0            999 V2000
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    7.4314   -6.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6468   -6.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337   -6.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2490   -6.3439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360   -5.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8513   -6.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6798   -6.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382   -5.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4536   -5.7497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1987   -6.5343    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6836   -7.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -6.5343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8888   -7.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0683   -7.1155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1187   -5.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.2648    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3812   -4.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562   -4.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1912   -4.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7712   -3.8359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9463   -3.8445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5263   -3.1344    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2987   -3.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186   -2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9486   -3.1604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -1.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7885   -1.7401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2084   -1.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8034   -0.3113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -2.4157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5113   -1.7056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7562   -2.4070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1612   -1.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -3.1172    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0012   -3.1085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2052   -5.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9898   -5.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1613   -4.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9460   -3.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6029   -5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3875   -5.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0006   -5.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  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
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  1  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  6  0  0  0
 19 20  1  0  0  0  0
 18 21  1  1  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  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
 29 34  1  0  0  0  0
 24 35  1  0  0  0  0
 35 36  1  1  0  0  0
 35 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  1  0  0  0
  5 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
  3 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0165644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)C3=CC=CC=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O16/c1-40-18-11-16(12-19(41-2)27(18)42-3)9-10-22(34)45-28-24(36)20(13-32)46-31(28,15-33)47-30-26(38)25(37)23(35)21(44-30)14-43-29(39)17-7-5-4-6-8-17/h4-12,20-21,23-26,28,30,32-33,35-38H,13-15H2,1-3H3/b10-9+/t20-,21-,23-,24-,25+,26-,28+,30-,31+/m1/s1

> <INCHI_KEY>
RAPSVDWJYMWTNJ-VIXGOQFDSA-N

> <FORMULA>
C31H38O16

> <MOLECULAR_WEIGHT>
666.629

> <EXACT_MASS>
666.215985144

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
66.15828072136831

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.5273418060000002

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.756475127782586

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.113812670148894

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9814532563443565

> <JCHEM_POLAR_SURFACE_AREA>
229.35999999999996

> <JCHEM_REFRACTIVITY>
157.5534

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      16.481 -12.475   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      15.016 -12.951   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      13.872 -11.921   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.407 -12.396   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.263 -11.366   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.798 -11.842   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.654 -10.811   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.189 -11.287   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       6.869 -12.794   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       6.045 -10.257   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.580 -10.733   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.104 -12.197   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.009 -13.443   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.564 -12.197   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.659 -13.443   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.127 -13.282   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.088 -10.733   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       3.334  -9.828   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.578  -8.486   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.038  -8.470   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.090  -8.486   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.306  -7.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.766  -7.176   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       0.982  -5.851   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.557  -5.867   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.341  -4.542   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.881  -4.558   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.637  -5.899   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.665  -3.232   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -5.205  -3.248   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.989  -1.923   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.233  -0.581   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -3.693  -0.565   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.909  -1.890   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.738  -4.509   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.954  -3.184   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       3.278  -4.493   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.034  -3.151   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.062  -5.819   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       5.602  -5.803   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      11.583  -9.860   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.048  -9.384   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      13.368  -7.877   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.832  -7.402   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.192 -10.414   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      15.657  -9.938   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      16.801 -10.969   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   45                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   41                                                  
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   39                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   35                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
CONECT   35   24   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   22   40                                                  
CONECT   40   39                                                            
CONECT   41    5   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42    3   46                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3S,4S,5R,6R)-3,4,5-Trihydroxy-6-{[(2S,3S,4R,5R)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoic acid	Generator

Chemical Formula

C₃₁H₃₈O₁₆

Average Mass

666.6290 Da

Monoisotopic Mass

666.21599 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[C@H]2O[C@H](COC(=O)C3=CC=CC=C3)[C@@H](O)[C@H](O)[C@H]2O)=CC(OC)=C1OC

InChI Identifier

InChI=1S/C31H38O16/c1-40-18-11-16(12-19(41-2)27(18)42-3)9-10-22(34)45-28-24(36)20(13-32)46-31(28,15-33)47-30-26(38)25(37)23(35)21(44-30)14-43-29(39)17-7-5-4-6-8-17/h4-12,20-21,23-26,28,30,32-33,35-38H,13-15H2,1-3H3/b10-9+/t20-,21-,23-,24-,25+,26-,28+,30-,31+/m1/s1

InChI Key

RAPSVDWJYMWTNJ-VIXGOQFDSA-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
Polygala karensium	LOTUS Database	35616633
Polygala wattersii	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as coumaric acids and derivatives. These are aromatic compounds containing Aromatic compounds containing a cinnamic acid moiety (or a derivative thereof) hydroxylated at the C2 (ortho-), C3 (meta-), or C4 (para-) carbon atom of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Coumaric acids and derivatives

Alternative Parents

Substituents

Coumaric acid or derivatives
Cinnamic acid ester
Disaccharide
Glycosyl compound
O-glycosyl compound
C-glycosyl compound
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Benzoyl
Anisole
Phenol ether
Styrene
Methoxybenzene
Fatty acid ester
Ketal
Alkyl aryl ether
Monocyclic benzene moiety
Oxane
Dicarboxylic acid or derivatives
Benzenoid
Fatty acyl
Oxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Carboxylic acid ester
Ether
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Acetal
Organic oxygen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Organic oxide
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	0.65	ALOGPS
logP	0.53	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.11	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	229.36 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	157.55 m³·mol⁻¹	ChemAxon
Polarizability	66.16 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

11972323

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate (NP0165644)

MOL for NP0165644 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

3D MOL for NP0165644 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

3D SDF for NP0165644 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

3D-SDF for NP0165644 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

PDB for NP0165644 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

3D PDB for NP0165644 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

SMILES for NP0165644 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

INCHI for NP0165644 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

Structure for NP0165644 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)

3D Structure for NP0165644 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2s,3s,4r,5r)-4-hydroxy-2,5-bis(hydroxymethyl)-3-{[(2e)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy}oxolan-2-yl]oxy}oxan-2-yl]methyl benzoate)