NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0158209)

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Record Information

Version

2.0

Created at

2022-09-02 15:45:33 UTC

Updated at

2022-09-02 15:45:34 UTC

NP-MRD ID

NP0158209

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

[(2R,3R,4S,5R)-3-hydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2E)-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. [(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is found in Persicaria lapathifolia, Persicaria perfoliata, Persicaria pensylvanica and Fallopia sachalinensis. Based on a literature review very few articles have been published on [(2R,3R,4S,5R)-3-hydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022217452D          

 69 74  0  0  1  0            999 V2000
    4.2231    6.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1809    3.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8838    2.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3318    1.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867    1.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    0.9222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    0.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -0.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7376   -0.9171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9925   -1.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4405   -2.3148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6954   -3.0994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7309   -4.9820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2460   -5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6914   -3.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7064   -4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195   -4.7916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3786   -1.3586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.8219    3.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    4.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1190    4.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    5.6299    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
 10 11  1  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 16 15  1  1  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
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 23 29  1  0  0  0  0
 16 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
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 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
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 43 44  2  0  0  0  0
 38 44  1  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  6  0  0  0
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 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
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 52 53  1  0  0  0  0
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 56 57  1  0  0  0  0
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 58 59  2  0  0  0  0
 53 59  1  0  0  0  0
 14 60  1  0  0  0  0
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 60 62  1  0  0  0  0
 62 63  1  1  0  0  0
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 12 64  1  0  0  0  0
 64 65  1  6  0  0  0
  5 66  2  0  0  0  0
 66 67  1  0  0  0  0
 67 68  2  0  0  0  0
  3 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

     RDKit          3D

117122  0  0  0  0  0  0  0  0999 V2000
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    1.6152    6.4095   -2.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2956    6.8164   -2.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8797    3.2138   -1.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309022217452D          

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  3 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0158209

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@H](O[C@@]3(COC(=O)\C=C\C4=CC=C(O)C=C4)O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C49H48O20/c1-62-36-24-31(8-19-35(36)53)12-22-40(55)63-25-37-43(58)45(60)46(61)48(66-37)69-49(27-65-41(56)21-10-29-4-15-33(51)16-5-29)47(67-42(57)23-11-30-6-17-34(52)18-7-30)44(59)38(68-49)26-64-39(54)20-9-28-2-13-32(50)14-3-28/h2-24,37-38,43-48,50-53,58-61H,25-27H2,1H3/b20-9+,21-10+,22-12+,23-11+/t37-,38-,43-,44-,45+,46-,47+,48-,49-/m1/s1

> <INCHI_KEY>
ALSDWGAQQGXOHC-LMXPHSKJSA-N

> <FORMULA>
C49H48O20

> <MOLECULAR_WEIGHT>
956.903

> <EXACT_MASS>
956.273893946

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
117

> <JCHEM_AVERAGE_POLARIZABILITY>
96.41348615780163

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.11

> <JCHEM_LOGP>
6.234795355999999

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.317807433519311

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.874692943244046

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649094944226321

> <JCHEM_POLAR_SURFACE_AREA>
303.96000000000004

> <JCHEM_REFRACTIVITY>
241.43169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.16e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       7.883  11.333   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.359   9.869   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.328   8.724   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.804   7.260   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.774   6.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.250   4.651   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.219   3.506   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.695   2.042   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.202   1.721   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.665   0.897   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.141  -0.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.110  -1.712   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.586  -3.176   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.556  -4.321   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.031  -5.786   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.971  -5.786   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.464  -6.106   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.434  -4.961   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.073  -5.281   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.910  -3.497   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.121  -2.352   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.355  -0.888   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.675   0.257   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.199   1.721   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.307   2.042   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.783   3.506   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.337   0.897   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.861  -0.567   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.247  -7.835   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.771  -9.300   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.676 -10.546   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.050 -11.953   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       5.955 -13.198   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.487 -13.037   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.329 -14.605   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.234 -15.851   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.607 -17.258   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.513 -18.504   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.886 -19.911   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.355 -20.072   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       3.728 -21.479   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       3.450 -18.826   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.076 -17.419   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.231  -9.300   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.326 -10.546   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.755  -7.835   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.291  -7.359   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       0.146  -8.390   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       0.466  -9.896   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      -1.319  -7.914   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -2.463  -8.944   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.928  -8.468   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -5.072  -9.499   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.537  -9.023   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -6.857  -7.517   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -8.321  -7.041   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      -5.712  -6.486   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.248  -6.962   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       3.049  -4.001   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       2.019  -5.145   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       2.573  -2.536   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       1.067  -2.216   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       3.604  -1.392   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       3.128   0.073   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       5.268   6.436   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.792   7.900   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.822   9.045   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       5.346  10.509   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   68                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   66                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   64                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   60                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   30   47                                             
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   23                                                       
CONECT   30   16   31                                                       
CONECT   31   30   32   45                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   44                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44                                                       
CONECT   44   43   38                                                       
CONECT   45   31   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   16   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54   59                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   53                                                       
CONECT   60   14   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   12   65                                                  
CONECT   65   64                                                            
CONECT   66    5   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67    3   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

View in JSmol

Synonyms

Value	Source
[(2R,3R,4S,5R)-3-Hydroxy-4-{[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-5-({[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy}methyl)oxan-2-yl]oxy}oxolan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₉H₄₈O₂₀

Average Mass

956.9030 Da

Monoisotopic Mass

956.27389 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@H](O[C@@]3(COC(=O)\C=C\C4=CC=C(O)C=C4)O[C@H](COC(=O)\C=C\C4=CC=C(O)C=C4)[C@@H](O)[C@@H]3OC(=O)\C=C\C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)=CC=C1O

InChI Identifier

InChI=1S/C49H48O20/c1-62-36-24-31(8-19-35(36)53)12-22-40(55)63-25-37-43(58)45(60)46(61)48(66-37)69-49(27-65-41(56)21-10-29-4-15-33(51)16-5-29)47(67-42(57)23-11-30-6-17-34(52)18-7-30)44(59)38(68-49)26-64-39(54)20-9-28-2-13-32(50)14-3-28/h2-24,37-38,43-48,50-53,58-61H,25-27H2,1H3/b20-9+,21-10+,22-12+,23-11+/t37-,38-,43-,44-,45+,46-,47+,48-,49-/m1/s1

InChI Key

ALSDWGAQQGXOHC-LMXPHSKJSA-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
Persicaria lapathifolia	LOTUS Database	35616633
Persicaria perfoliata	LOTUS Database	35616633
Polygonum pensylvanicum	LOTUS Database	35616633
Polygonum sachalinense	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

Tetracarboxylic acid or derivatives
Coumaric acid ester
Cinnamic acid ester
Coumaric acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
C-glycosyl compound
Methoxyphenol
Phenol ether
Phenoxy compound
Methoxybenzene
Styrene
Anisole
Alkyl aryl ether
Phenol
Fatty acid ester
1-hydroxy-2-unsubstituted benzenoid
Ketal
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Oxane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Oxolane
Secondary alcohol
Carboxylic acid ester
Polyol
Acetal
Carboxylic acid derivative
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organooxygen compound
Alcohol
Organic oxygen 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	4.11	ALOGPS
logS	-4.6	ALOGPS

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

4952550

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6449877

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-{[(2r,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (NP0158209)

MOL for NP0158209 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D MOL for NP0158209 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D SDF for NP0158209 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D-SDF for NP0158209 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

PDB for NP0158209 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D PDB for NP0158209 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

SMILES for NP0158209 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

INCHI for NP0158209 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

Structure for NP0158209 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)

3D Structure for NP0158209 ([(2r,3s,4s,5r,6r)-3,4,5-trihydroxy-6-{[(2r,3s,4r,5r)-4-hydroxy-3-{[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}-2,5-bis({[(2e)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy}methyl)oxolan-2-yl]oxy}oxan-2-yl]methyl (2e)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate)