NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate (NP0143404)

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Record Information

Version

2.0

Created at

2022-09-01 22:09:13 UTC

Updated at

2022-09-01 22:09:13 UTC

NP-MRD ID

NP0143404

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate

Description

5-Methoxy-4'-hydroxy-trans-stilbene-3-yl 2-O-(3-methoxy-4-hydroxybenzoyl)-6-O-[(2R)-3alpha,4alpha-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2beta-yl]-beta-D-glucopyranoside belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton. (2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate is found in Eleutherococcus brachypus. Based on a literature review very few articles have been published on 5-Methoxy-4'-hydroxy-trans-stilbene-3-yl 2-O-(3-methoxy-4-hydroxybenzoyl)-6-O-[(2R)-3alpha,4alpha-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2beta-yl]-beta-D-glucopyranoside.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200092D          

 49 53  0  0  1  0            999 V2000
   -6.4112   -8.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5017   -4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7114   -2.9350    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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 16 49  2  0  0  0  0
  3 49  1  0  0  0  0
M  END

     RDKit          3D

 87 91  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309022200092D          

 49 53  0  0  1  0            999 V2000
   -6.4112   -8.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9263   -7.5208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1058   -7.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6209   -6.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8004   -7.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155   -6.3584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6511   -5.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1661   -4.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5017   -4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0168   -3.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1963   -3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7114   -2.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8607   -4.3561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457   -5.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4649   -7.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498   -8.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6142   -9.2007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7938   -9.2869    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3088   -8.6195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -8.7057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0034   -8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -8.1245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -7.4570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1270   -7.4570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -6.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2665   -5.5744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -5.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174   -4.7898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -6.6724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7376   -6.4175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -9.4594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3323   -9.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377  -10.1268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3022  -10.8805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4582  -10.0406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9431  -10.7080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6076  -11.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7871  -11.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0925  -12.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7569  -12.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2419  -13.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623  -13.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5473  -14.1314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3979  -12.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184  -12.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5539  -11.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9130  -12.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7703   -8.3607    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
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
  8 14  1  0  0  0  0
  5 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 23 22  1  1  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  6  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  6  0  0  0
 20 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 43 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
 40 48  1  0  0  0  0
 16 49  2  0  0  0  0
  3 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0143404

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2OC(=O)C2=CC=C(O)C(OC)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H38O15/c1-43-22-11-19(4-3-18-5-8-21(36)9-6-18)12-23(14-22)47-32-29(49-31(41)20-7-10-24(37)25(13-20)44-2)28(39)27(38)26(48-32)15-45-33-30(40)34(42,16-35)17-46-33/h3-14,26-30,32-33,35-40,42H,15-17H2,1-2H3/b4-3+/t26-,27-,28+,29-,30+,32-,33-,34-/m1/s1

> <INCHI_KEY>
HIOGDAFPHBARKK-BEYNNBPHSA-N

> <FORMULA>
C34H38O15

> <MOLECULAR_WEIGHT>
686.663

> <EXACT_MASS>
686.221070524

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
68.40041110050272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.037781050333332

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.290398409024336

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.688921015712596

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1423790163389214

> <JCHEM_POLAR_SURFACE_AREA>
223.28999999999996

> <JCHEM_REFRACTIVITY>
169.0185

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-6-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate

> <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     -11.968 -15.285   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0     -11.062 -14.039   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -9.531 -14.200   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.626 -12.954   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.094 -13.115   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.189 -11.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.815 -10.462   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.910  -9.216   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.537  -7.809   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.631  -6.564   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.100  -6.725   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.195  -5.479   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -3.473  -8.131   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.379  -9.377   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -6.468 -14.522   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.373 -15.768   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -6.747 -17.175   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.215 -17.336   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.310 -16.090   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -2.778 -16.251   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.873 -15.005   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -0.342 -15.166   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       0.564 -13.920   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.104 -13.920   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.580 -12.455   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.364 -10.406   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.303 -10.406   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.779  -8.941   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.088 -12.455   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.377 -11.979   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -2.152 -17.657   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -0.620 -17.818   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -3.057 -18.903   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -2.431 -20.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -4.589 -18.742   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      -5.494 -19.988   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.867 -21.395   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.336 -21.556   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.773 -22.641   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -5.146 -24.048   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -6.051 -25.294   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.583 -25.133   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -8.488 -26.379   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -8.209 -23.726   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -9.741 -23.565   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -10.367 -22.158   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -7.304 -22.480   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -8.905 -15.607   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   49                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   15                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13    8                                                       
CONECT   15    5   16                                                       
CONECT   16   15   17   49                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   36                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   30                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   30                                             
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28                                                            
CONECT   30   26   23   31                                                  
CONECT   31   30                                                            
CONECT   32   20   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   18   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   48                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45   40                                                       
CONECT   49   16    3                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

View in JSmol

Synonyms

Value	Source
5-Methoxy-4'-hydroxy-trans-stilbene-3-yl 2-O-(3-methoxy-4-hydroxybenzoyl)-6-O-[(2R)-3a,4a-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2b-yl]-b-D-glucopyranoside	Generator
5-Methoxy-4'-hydroxy-trans-stilbene-3-yl 2-O-(3-methoxy-4-hydroxybenzoyl)-6-O-[(2R)-3α,4α-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2β-yl]-β-D-glucopyranoside	Generator

Chemical Formula

C₃₄H₃₈O₁₅

Average Mass

686.6630 Da

Monoisotopic Mass

686.22107 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C2=CC=C(O)C=C2)=CC(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2OC(=O)C2=CC=C(O)C(OC)=C2)=C1

InChI Identifier

InChI=1S/C34H38O15/c1-43-22-11-19(4-3-18-5-8-21(36)9-6-18)12-23(14-22)47-32-29(49-31(41)20-7-10-24(37)25(13-20)44-2)28(39)27(38)26(48-32)15-45-33-30(40)34(42,16-35)17-46-33/h3-14,26-30,32-33,35-40,42H,15-17H2,1-2H3/b4-3+/t26-,27-,28+,29-,30+,32-,33-,34-/m1/s1

InChI Key

HIOGDAFPHBARKK-BEYNNBPHSA-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
Eleutherococcus brachypus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbene glycosides. Stilbene glycosides are compounds structurally characterized by the presence of a carbohydrate moiety glycosidically linked to the stilbene skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Stilbene glycosides

Direct Parent

Stilbene glycosides

Alternative Parents

Substituents

Stilbene glycoside
Hydrolyzable tannin
Tannin
Phenolic glycoside
Glycosyl compound
P-hydroxybenzoic acid alkyl ester
P-hydroxybenzoic acid ester
Disaccharide
M-methoxybenzoic acid or derivatives
O-glycosyl compound
Methoxyphenol
Benzoate ester
Benzoic acid or derivatives
Methoxybenzene
Anisole
Styrene
Benzoyl
Phenoxy compound
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Oxane
Tertiary alcohol
Tetrahydrofuran
Secondary alcohol
Carboxylic acid ester
Ether
Carboxylic acid derivative
Acetal
Organoheterocyclic compound
Oxacycle
Monocarboxylic acid or derivatives
Primary alcohol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
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	2.13	ALOGPS
logS	-3.7	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

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

102422498

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate (NP0143404)

MOL for NP0143404 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate)

3D MOL for NP0143404 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate)

3D SDF for NP0143404 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate)

3D-SDF for NP0143404 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate)

PDB for NP0143404 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate)

3D PDB for NP0143404 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate)

SMILES for NP0143404 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate)

INCHI for NP0143404 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate)

Structure for NP0143404 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate)

3D Structure for NP0143404 ((2s,3r,4s,5s,6r)-6-({[(2r,3r,4r)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-4,5-dihydroxy-2-{3-[(1e)-2-(4-hydroxyphenyl)ethenyl]-5-methoxyphenoxy}oxan-3-yl 4-hydroxy-3-methoxybenzoate)