NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1r,2s)-1-hydroxy-2-{4-hydroxy-2-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0216824)

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Record Information

Version

2.0

Created at

2022-09-05 16:56:47 UTC

Updated at

2022-09-05 16:56:47 UTC

NP-MRD ID

NP0216824

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1r,2s)-1-hydroxy-2-{4-hydroxy-2-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1R,2S)-1-hydroxy-2-{4-hydroxy-2-[2-(4-hydroxyphenyl)ethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 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. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1R,2S)-1-hydroxy-2-{4-hydroxy-2-[2-(4-hydroxyphenyl)ethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052218562D          

 57 62  0  0  1  0            999 V2000
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  2  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
    6.4302   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1447   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.8579   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 16 22  1  0  0  0  0
 15 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  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  6  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
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 49 50  1  1  0  0  0
 12 51  2  0  0  0  0
  7 51  1  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  6  0  0  0
 52 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  6  0  0  0
M  END

     RDKit          3D

101106  0  0  0  0  0  0  0  0999 V2000
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    2.2817   -1.0113   -2.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3954   -1.2590   -3.5756 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9851   -0.0944   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1137    0.6126    0.2106 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8398    4.3280   -2.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
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 56100  1  1
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M  END


  Mrv1652309052218562D          

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 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 23 38  1  0  0  0  0
 38 39  1  0  0  0  0
 40 39  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
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 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  1  0  0  0
 45 47  1  0  0  0  0
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 40 49  1  0  0  0  0
 49 50  1  1  0  0  0
 12 51  2  0  0  0  0
  7 51  1  0  0  0  0
  5 52  1  0  0  0  0
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 52 54  1  0  0  0  0
 54 55  1  1  0  0  0
 54 56  1  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0216824

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC(O)=CC(=C2)[C@H](O)[C@@H](C2=CC=C(O)C=C2)C2=C(\C=C\C3=CC=C(O)C=C3)C=C(O)C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O17/c41-16-28-33(48)35(50)37(52)39(56-28)54-26-13-21(12-24(45)14-26)32(47)31(19-5-9-23(44)10-6-19)30-20(4-1-18-2-7-22(43)8-3-18)11-25(46)15-27(30)55-40-38(53)36(51)34(49)29(17-42)57-40/h1-15,28-29,31-53H,16-17H2/b4-1+/t28-,29-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1

> <INCHI_KEY>
QRDUDVLKPHGKLK-JGQDWPFYSA-N

> <FORMULA>
C40H44O17

> <MOLECULAR_WEIGHT>
796.775

> <EXACT_MASS>
796.257849957

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
79.40680482792455

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1R,2S)-1-hydroxy-2-{4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
0.7598871586666671

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.02475061525695

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.546864615968746

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6789465892743136

> <JCHEM_POLAR_SURFACE_AREA>
299.90999999999997

> <JCHEM_REFRACTIVITY>
198.10730000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1R,2S)-1-hydroxy-2-{4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -2.667 -12.320   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -1.334 -14.630   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668 -14.630   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335 -18.480   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.001 -19.250   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000 -21.560   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      10.669 -16.940   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.003  -6.930   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      13.337 -12.320   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.001 -16.170   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      -6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.668 -11.550   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   51                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   51                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17   22                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   16                                                       
CONECT   23   15   24   38                                                  
CONECT   24   23   25   34                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   27                                                       
CONECT   34   24   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   23   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   40   50                                                  
CONECT   50   49                                                            
CONECT   51   12    7                                                       
CONECT   52    5   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54    3   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₄O₁₇

Average Mass

796.7750 Da

Monoisotopic Mass

796.25785 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{3-hydroxy-5-[(1R,2S)-1-hydroxy-2-{4-hydroxy-2-[(E)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC(O)=CC(=C2)[C@H](O)[C@@H](C2=CC=C(O)C=C2)C2=C(\C=C\C3=CC=C(O)C=C3)C=C(O)C=C2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C40H44O17/c41-16-28-33(48)35(50)37(52)39(56-28)54-26-13-21(12-24(45)14-26)32(47)31(19-5-9-23(44)10-6-19)30-20(4-1-18-2-7-22(43)8-3-18)11-25(46)15-27(30)55-40-38(53)36(51)34(49)29(17-42)57-40/h1-15,28-29,31-53H,16-17H2/b4-1+/t28-,29-,31+,32+,33-,34-,35+,36+,37-,38-,39-,40-/m1/s1

InChI Key

QRDUDVLKPHGKLK-JGQDWPFYSA-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

Not Available

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
Diphenylmethane
Glycosyl compound
O-glycosyl compound
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
Alcohol
Hydrocarbon derivative
Aromatic alcohol
Organooxygen compound
Primary 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	0.76	ChemAxon
pKa (Strongest Acidic)	8.55	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	299.91 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	198.11 m³·mol⁻¹	ChemAxon
Polarizability	79.41 Å³	ChemAxon
Number of Rings	6	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

10202702

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21586804

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)-2-{3-hydroxy-5-[(1r,2s)-1-hydroxy-2-{4-hydroxy-2-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0216824)

MOL for NP0216824 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1r,2s)-1-hydroxy-2-{4-hydroxy-2-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0216824 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1r,2s)-1-hydroxy-2-{4-hydroxy-2-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0216824 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1r,2s)-1-hydroxy-2-{4-hydroxy-2-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0216824 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1r,2s)-1-hydroxy-2-{4-hydroxy-2-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0216824 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1r,2s)-1-hydroxy-2-{4-hydroxy-2-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0216824 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1r,2s)-1-hydroxy-2-{4-hydroxy-2-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0216824 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1r,2s)-1-hydroxy-2-{4-hydroxy-2-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0216824 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1r,2s)-1-hydroxy-2-{4-hydroxy-2-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0216824 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1r,2s)-1-hydroxy-2-{4-hydroxy-2-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0216824 ((2s,3r,4s,5s,6r)-2-{3-hydroxy-5-[(1r,2s)-1-hydroxy-2-{4-hydroxy-2-[(1e)-2-(4-hydroxyphenyl)ethenyl]-6-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl}-2-(4-hydroxyphenyl)ethyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)