NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{4-[(1e)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0228156)

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Record Information

Version

2.0

Created at

2022-09-06 07:42:05 UTC

Updated at

2022-09-06 07:42:06 UTC

NP-MRD ID

NP0228156

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4s,5s,6r)-2-{4-[(1e)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Description

Gnemonoside D belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (2s,3r,4s,5s,6r)-2-{4-[(1e)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Gnetum gnemon and Gnetum gnemonoides. (2s,3r,4s,5s,6r)-2-{4-[(1e)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol was first documented in 2009 (PMID: 19222220). Based on a literature review a significant number of articles have been published on Gnemonoside D (PMID: 26180586) (PMID: 25093453) (PMID: 24602829) (PMID: 23859249) (PMID: 21936049) (PMID: 21267811).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062209422D          

 45 50  0  0  1  0            999 V2000
    9.0681    6.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3536    4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9246    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0668    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END

     RDKit          3D

 77 82  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309062209422D          

 45 50  0  0  1  0            999 V2000
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    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -1.3268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -1.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -1.4984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1781   -0.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    4.8229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2102    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.6479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2102    6.0604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    6.0604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6391    6.8854    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  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 22 28  1  0  0  0  0
 21 29  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 30 37  1  0  0  0  0
 10 38  1  0  0  0  0
 38 39  2  0  0  0  0
  7 39  1  0  0  0  0
  5 40  1  0  0  0  0
 40 41  1  6  0  0  0
 40 42  1  0  0  0  0
 42 43  1  1  0  0  0
 42 44  1  0  0  0  0
  3 44  1  0  0  0  0
 44 45  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0228156

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C3=CC(O)=C4[C@@H]([C@H](OC4=C3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-24-9-3-17(4-10-24)1-2-18-11-25(39)29-26(12-18)44-33(19-5-7-21(36)8-6-19)28(29)20-13-22(37)15-23(38)14-20/h1-15,27-28,30-42H,16H2/b2-1+/t27-,28+,30-,31+,32-,33-,34-/m1/s1

> <INCHI_KEY>
HWGLAKWMDNDFJI-HJTPYMFFSA-N

> <FORMULA>
C34H32O11

> <MOLECULAR_WEIGHT>
616.619

> <EXACT_MASS>
616.19446185

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
64.7165079805284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
3.692426376666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.235367853628203

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.731118034111137

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981092343686506

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
162.1839

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  O   UNK     0      16.927  12.853   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      16.927  11.313   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.593  10.543   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      15.593   9.003   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      14.260   8.233   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.260   6.693   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      12.926   5.923   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.926   4.383   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      11.592   3.613   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.259   4.383   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.925   3.613   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.591   4.383   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.924   1.303   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.924  -0.237   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.924   4.383   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.126   4.089   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.220   2.843   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.320   2.843   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.090   1.509   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.630   1.509   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.400   2.843   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.940   2.843   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.630   4.177   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.090   4.177   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.650   0.132   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.680  -1.012   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.204  -2.477   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.235  -3.621   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.698  -2.797   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.333  -1.652   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.839  -1.973   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       0.143  -0.188   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      10.259   5.923   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.592   6.693   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.926   9.003   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      11.592   8.233   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.926  10.543   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      11.592  11.313   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.260  11.313   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.260  12.853   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   44                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   40                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   39                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   38                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   19                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   29                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   13                                                       
CONECT   20   18   21                                                       
CONECT   21   20   22   29                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   22                                                       
CONECT   29   21   17   30                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   30                                                       
CONECT   38   10   39                                                       
CONECT   39   38    7                                                       
CONECT   40    5   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42    3   45                                                  
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₂O₁₁

Average Mass

616.6190 Da

Monoisotopic Mass

616.19446 Da

IUPAC Name

(2S,3R,4S,5S,6R)-2-{4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(2S,3R,4S,5S,6R)-2-{4-[(E)-2-[(2S,3S)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C(\C=C\C3=CC(O)=C4[C@@H]([C@H](OC4=C3)C3=CC=C(O)C=C3)C3=CC(O)=CC(O)=C3)C=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-24-9-3-17(4-10-24)1-2-18-11-25(39)29-26(12-18)44-33(19-5-7-21(36)8-6-19)28(29)20-13-22(37)15-23(38)14-20/h1-15,27-28,30-42H,16H2/b2-1+/t27-,28+,30-,31+,32-,33-,34-/m1/s1

InChI Key

HWGLAKWMDNDFJI-HJTPYMFFSA-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
Gnetum gnemon	LOTUS Database	35616633
Gnetum gnemonoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Stilbene glycoside
Linear 1,7-diphenylheptane skeleton
1-phenylcoumaran
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Stilbene
Hexose monosaccharide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Coumaran
Styrene
Phenoxy compound
Resorcinol
Phenol ether
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Monosaccharide
Oxane
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Ether
Acetal
Polyol
Organic oxygen compound
Alcohol
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	3.69	ChemAxon
pKa (Strongest Acidic)	8.73	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	162.18 m³·mol⁻¹	ChemAxon
Polarizability	64.72 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

10265785

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21633861

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Watanabe K, Shibuya S, Ozawa Y, Izuo N, Shimizu T: Resveratrol Derivative-Rich Melinjo Seed Extract Attenuates Skin Atrophy in Sod1-Deficient Mice. Oxid Med Cell Longev. 2015;2015:391075. doi: 10.1155/2015/391075. Epub 2015 Jun 9. [PubMed:26180586 ]
Buffeteau T, Cavagnat D, Bisson J, Marchal A, Kapche GD, Battistini I, Da Costa G, Badoc A, Monti JP, Merillon JM, Waffo-Teguo P: Unambiguous Determination of the Absolute Configuration of Dimeric Stilbene Glucosides from the Rhizomes of Gnetum africanum. J Nat Prod. 2014 Aug 22;77(8):1981-5. doi: 10.1021/np500427v. [PubMed:25093453 ]
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LOTUS database [Link]

Showing NP-Card for (2s,3r,4s,5s,6r)-2-{4-[(1e)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0228156)

MOL for NP0228156 ((2s,3r,4s,5s,6r)-2-{4-[(1e)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0228156 ((2s,3r,4s,5s,6r)-2-{4-[(1e)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0228156 ((2s,3r,4s,5s,6r)-2-{4-[(1e)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0228156 ((2s,3r,4s,5s,6r)-2-{4-[(1e)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0228156 ((2s,3r,4s,5s,6r)-2-{4-[(1e)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0228156 ((2s,3r,4s,5s,6r)-2-{4-[(1e)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0228156 ((2s,3r,4s,5s,6r)-2-{4-[(1e)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0228156 ((2s,3r,4s,5s,6r)-2-{4-[(1e)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0228156 ((2s,3r,4s,5s,6r)-2-{4-[(1e)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0228156 ((2s,3r,4s,5s,6r)-2-{4-[(1e)-2-[(2s,3s)-3-(3,5-dihydroxyphenyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-6-yl]ethenyl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)