NP-MRD: Showing NP-Card for [(2s,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0231889)

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Record Information

Version

2.0

Created at

2022-09-06 12:55:53 UTC

Updated at

2022-09-06 12:55:53 UTC

NP-MRD ID

NP0231889

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

3-?Feruloyl-?1-?Sinapoyl sucrose 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. [(2s,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate is found in Polygala chamaebuxus. Based on a literature review very few articles have been published on 3-?Feruloyl-?1-?Sinapoyl sucrose.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062214552D          

 51 54  0  0  1  0            999 V2000
    6.6857   -2.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -3.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5033   -2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1056   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0948   -1.7823    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
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  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

     RDKit          3D

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 23 67  1  0
 24 68  1  0
 26 69  1  0
 29 70  1  0
 29 71  1  0
 29 72  1  0
 31 73  1  0
 34 74  1  0
 34 75  1  0
 34 76  1  0
 35 77  1  0
 37 78  1  1
 39 79  1  6
 40 80  1  0
 40 81  1  0
 41 82  1  0
 42 83  1  1
 43 84  1  0
 44 85  1  6
 45 86  1  0
 46 87  1  1
 47 88  1  0
 48 89  1  0
 49 90  1  0
 51 91  1  0
M  END


  Mrv1652309062214552D          

 51 54  0  0  1  0            999 V2000
    6.6857   -2.9706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9011   -3.2256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2880   -2.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   -2.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8903   -2.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1056   -2.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4925   -2.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7079   -2.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5364   -3.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948   -1.7823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3102   -2.0372    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0553   -2.8218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5402   -3.4893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -2.8218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2547   -3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0751   -3.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0247   -2.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.5523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7622   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0071   -1.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6022   -2.2537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8321   -1.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2521   -2.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0770   -2.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4970   -2.9379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3219   -2.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7419   -3.6394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3369   -4.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7269   -2.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5519   -2.2019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7120   -0.7817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2920   -0.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478   -0.8335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722   -0.1234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1972   -0.1320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6171    0.5781    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4421    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    1.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121    1.2968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6321    2.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3872    1.3055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0178    2.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328    0.5953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8577    0.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0618   -1.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8464   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4595   -1.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2441   -1.6116    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
  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
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  2  0  0  0  0
 25 35  1  0  0  0  0
 18 36  1  1  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
 44 45  1  6  0  0  0
 44 46  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  1  0  0  0
  5 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
  3 50  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231889

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(COC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-9-25(38)49-31-28(41)23(14-35)50-33(31,51-32-30(43)29(42)27(40)22(13-34)48-32)15-47-24(37)8-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3/b8-6+,9-5+/t22-,23-,27-,28-,29+,30-,31+,32-,33+/m1/s1

> <INCHI_KEY>
LHGNBKKPEPCPCT-CHQRVIDVSA-N

> <FORMULA>
C33H40O18

> <MOLECULAR_WEIGHT>
724.665

> <EXACT_MASS>
724.221464448

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
71.2730726043994

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
0.45880203199999947

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.966851028909995

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.186626523566911

> <JCHEM_PKA_STRONGEST_BASIC>
-2.98108491281414

> <JCHEM_POLAR_SURFACE_AREA>
269.81999999999994

> <JCHEM_REFRACTIVITY>
171.2609

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      12.480  -5.545   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.015  -6.021   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.871  -4.991   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.406  -5.466   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.262  -4.436   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.797  -4.912   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.653  -3.881   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.188  -4.357   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.868  -5.864   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.044  -3.327   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.579  -3.803   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.103  -5.267   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.008  -6.513   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.437  -5.267   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.342  -6.513   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.874  -6.352   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -1.913  -3.803   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.667  -2.898   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.423  -1.556   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -2.963  -1.540   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.747  -2.865   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.991  -4.207   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.287  -2.849   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.071  -4.175   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.610  -4.159   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.394  -5.484   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.934  -5.468   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -10.718  -6.794   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -9.962  -8.135   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -10.690  -4.126   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0     -12.230  -4.110   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -9.906  -2.801   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0     -10.662  -1.459   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -9.878  -0.134   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -8.366  -2.817   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       0.089  -1.556   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.695  -0.230   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.235  -0.246   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.019   1.079   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -4.559   1.063   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.342   2.388   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.263   2.421   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.047   3.746   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.723   2.437   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.033   3.779   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.061   1.111   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.601   1.127   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       7.582  -2.930   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       9.047  -2.454   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      10.191  -3.484   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.656  -3.008   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   50                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   48                                                  
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   36                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   35                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   35                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   32   25                                                       
CONECT   36   18   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   42                                                  
CONECT   40   39   41                                                       
CONECT   41   40                                                            
CONECT   42   39   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   37   47                                                  
CONECT   47   46                                                            
CONECT   48    5   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49    3   51                                                  
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₀O₁₈

Average Mass

724.6650 Da

Monoisotopic Mass

724.22146 Da

IUPAC Name

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

Traditional Name

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(COC(=O)\C=C\C2=CC(OC)=C(O)C(OC)=C2)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C33H40O18/c1-44-19-10-16(4-7-18(19)36)5-9-25(38)49-31-28(41)23(14-35)50-33(31,51-32-30(43)29(42)27(40)22(13-34)48-32)15-47-24(37)8-6-17-11-20(45-2)26(39)21(12-17)46-3/h4-12,22-23,27-32,34-36,39-43H,13-15H2,1-3H3/b8-6+,9-5+/t22-,23-,27-,28-,29+,30-,31+,32-,33+/m1/s1

InChI Key

LHGNBKKPEPCPCT-CHQRVIDVSA-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 chamaebuxus	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
C-glycosyl compound
Disaccharide
Glycosyl compound
O-glycosyl compound
Methoxyphenol
M-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Styrene
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Ketal
Fatty acid ester
Phenol
Oxane
Fatty acyl
Benzenoid
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Polyol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Carboxylic acid derivative
Primary alcohol
Carbonyl group
Organic oxygen compound
Organic oxide
Alcohol
Hydrocarbon derivative
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	0.46	ChemAxon
pKa (Strongest Acidic)	9.19	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	269.82 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	171.26 m³·mol⁻¹	ChemAxon
Polarizability	71.27 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

57620961

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11968387

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [(2s,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate (NP0231889)

MOL for NP0231889 ([(2s,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D MOL for NP0231889 ([(2s,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D SDF for NP0231889 ([(2s,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D-SDF for NP0231889 ([(2s,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

PDB for NP0231889 ([(2s,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D PDB for NP0231889 ([(2s,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

SMILES for NP0231889 ([(2s,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

INCHI for NP0231889 ([(2s,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

Structure for NP0231889 ([(2s,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)

3D Structure for NP0231889 ([(2s,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}-5-(hydroxymethyl)-2-{[(2r,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2e)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate)