NP-MRD: Showing NP-Card for (2s,3r,4s,5s)-2-{3-hydroxy-5-[(1e)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol (NP0184860)

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Record Information

Version

1.0

Created at

2022-09-04 00:05:47 UTC

Updated at

2022-09-04 00:05:48 UTC

NP-MRD ID

NP0184860

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s)-2-{3-hydroxy-5-[(1e)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol

Description

Rumexoid 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)-2-{3-hydroxy-5-[(1e)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol is found in Rumex bucephalophorus. It was first documented in 2006 (PMID: 16478243). Based on a literature review very few articles have been published on Rumexoid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042202052D          

 26 28  0  0  1  0            999 V2000
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 13 24  2  0  0  0  0
  8 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
M  END

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
    8.2529    2.0806    0.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9579    1.5904    0.3833 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7442    0.2336    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4481   -0.2899    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    0.5750    0.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    0.1265    0.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048   -1.1341    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -1.5958   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -2.9714   -0.1971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1814   -3.4529   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364   -4.8022   -0.4016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -2.5686   -0.2463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0602   -1.2176   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -0.2892   -0.0882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4138   -0.5843   -0.1598 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9019    0.0150   -1.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    1.4061   -1.1266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9785    1.8298   -0.3292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8602    3.1493    0.1127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2571    0.8561    0.7577 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6113    1.4988    1.9653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1587   -0.0946    1.0630 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7008   -1.1691    1.7796 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2819   -0.7463   -0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5931    1.9619    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8728    2.4483    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7130    2.3174   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5495   -0.4920    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -1.3407    0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2436    0.8691    0.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -1.8836   -0.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9370   -3.6627   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5695   -5.4199    0.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169   -2.9916   -0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6015   -1.6632   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6537    1.9572   -2.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8260    1.5538   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    1.8332   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2602    3.7907   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1659    0.2488    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3541    2.4612    1.9385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4265    0.3856    1.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348   -1.2885    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4164    0.3120    0.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7244    2.6399    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262    3.5181    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 18  1  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 13  1  0
 13 24  2  0
 24  8  1  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  2  0
  2  1  1  0
  2 26  1  0
 26 25  2  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 15 22  1  0
 22 23  1  0
 22 20  1  0
 20 21  1  0
 20 18  1  0
 12 13  1  0
 25  5  1  0
 19 39  1  0
 18 38  1  6
 17 36  1  0
 17 37  1  0
 15 35  1  6
 24 44  1  0
  7 31  1  0
  6 30  1  0
  4 29  1  0
  3 28  1  0
  1 27  1  0
 26 46  1  0
 25 45  1  0
  9 32  1  0
 11 33  1  0
 12 34  1  0
 22 42  1  1
 23 43  1  0
 20 40  1  6
 21 41  1  0
M  END


  Mrv1652309042202052D          

 26 28  0  0  1  0            999 V2000
    5.7158    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  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  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  1  0  0  0
 13 24  2  0  0  0  0
  8 24  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0184860

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1CO[C@@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O7/c20-13-5-3-11(4-6-13)1-2-12-7-14(21)9-15(8-12)26-19-18(24)17(23)16(22)10-25-19/h1-9,16-24H,10H2/b2-1+/t16-,17-,18+,19-/m0/s1

> <INCHI_KEY>
TXSZQJXZPKFHBU-CRVSJSQHSA-N

> <FORMULA>
C19H20O7

> <MOLECULAR_WEIGHT>
360.362

> <EXACT_MASS>
360.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.676509486145065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3R,4S,5S)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
1.7646577349999997

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.220899521931168

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.602236047364867

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265985037178202

> <JCHEM_POLAR_SURFACE_AREA>
119.61000000000001

> <JCHEM_REFRACTIVITY>
93.63740000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S)-2-{3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  O   UNK     0      10.669   1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      12.003 -10.010   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668 -10.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   24                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   24                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   22                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   15   23                                                  
CONECT   23   22                                                            
CONECT   24   13    8                                                       
CONECT   25    5   26                                                       
CONECT   26   25    2                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₇

Average Mass

360.3620 Da

Monoisotopic Mass

360.12090 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

O[C@H]1CO[C@@H](OC2=CC(\C=C\C3=CC=C(O)C=C3)=CC(O)=C2)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C19H20O7/c20-13-5-3-11(4-6-13)1-2-12-7-14(21)9-15(8-12)26-19-18(24)17(23)16(22)10-25-19/h1-9,16-24H,10H2/b2-1+/t16-,17-,18+,19-/m0/s1

InChI Key

TXSZQJXZPKFHBU-CRVSJSQHSA-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
Rumex bucephalophorus	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
Phenolic glycoside
Glycosyl compound
O-glycosyl compound
Pentose monosaccharide
Phenoxy compound
Styrene
Phenol ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Oxane
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Hydrocarbon derivative
Alcohol
Organooxygen compound
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

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

9690808

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11516018

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kerem Z, Bilkis I, Flaishman MA, Sivan L: Antioxidant activity and inhibition of alpha-glucosidase by trans-resveratrol, piceid, and a novel trans-stilbene from the roots of Israeli Rumex bucephalophorus L. J Agric Food Chem. 2006 Feb 22;54(4):1243-7. doi: 10.1021/jf052436+. [PubMed:16478243 ]
LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s)-2-{3-hydroxy-5-[(1e)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol (NP0184860)

MOL for NP0184860 ((2s,3r,4s,5s)-2-{3-hydroxy-5-[(1e)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol)

3D MOL for NP0184860 ((2s,3r,4s,5s)-2-{3-hydroxy-5-[(1e)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol)

3D SDF for NP0184860 ((2s,3r,4s,5s)-2-{3-hydroxy-5-[(1e)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol)

3D-SDF for NP0184860 ((2s,3r,4s,5s)-2-{3-hydroxy-5-[(1e)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol)

PDB for NP0184860 ((2s,3r,4s,5s)-2-{3-hydroxy-5-[(1e)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol)

3D PDB for NP0184860 ((2s,3r,4s,5s)-2-{3-hydroxy-5-[(1e)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol)

SMILES for NP0184860 ((2s,3r,4s,5s)-2-{3-hydroxy-5-[(1e)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol)

INCHI for NP0184860 ((2s,3r,4s,5s)-2-{3-hydroxy-5-[(1e)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol)

Structure for NP0184860 ((2s,3r,4s,5s)-2-{3-hydroxy-5-[(1e)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol)

3D Structure for NP0184860 ((2s,3r,4s,5s)-2-{3-hydroxy-5-[(1e)-2-(4-hydroxyphenyl)ethenyl]phenoxy}oxane-3,4,5-triol)