NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0246743)

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Record Information

Version

2.0

Created at

2022-09-07 08:18:29 UTC

Updated at

2022-09-07 08:18:29 UTC

NP-MRD ID

NP0246743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(2S,3s)-3-(3,5-Dihydroxyphenyl)-2-(4-Hydroxyphenyl)-4-[(E)-2-(4-Hydroxyphenyl)ethenyl]-2,3-Dihydro-1-Benzofuran-6-Yl Beta-D-Glucopyranoside belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. (2s,3r,4s,5s,6r)-2-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Upuna borneensis and Vitis vinifera. These are phenylpropanoids containing the 2-phenylbenzofuran moiety (2s,3s)-3-(3,5-Dihydroxyphenyl)-2-(4-Hydroxyphenyl)-4-[(E)-2-(4-Hydroxyphenyl)ethenyl]-2,3-Dihydro-1-Benzofuran-6-Yl Beta-D-Glucopyranoside is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 05031420412D          

 54 59  0  0  1  0            999 V2000
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 37 22  1  0  0  0  0
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 43 25  1  0  0  0  0
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 27 48  1  1  0  0  0
 29 49  1  6  0  0  0
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 31 51  1  1  0  0  0
 32 52  1  6  0  0  0
 33 53  1  1  0  0  0
 34 54  1  1  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv0541 05031420412D          

 54 59  0  0  1  0            999 V2000
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    0.0574   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769    2.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0150    3.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1801    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8220    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7079   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9934   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7079   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1368   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3440    2.9922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3740    3.8754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045   -3.2502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632    1.6633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2382   -3.5195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -3.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -2.0625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9204    1.1476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  7  2  1  0  0  0  0
  8  3  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 17  1  1  0  0  0  0
 17  2  2  0  0  0  0
 17  3  1  0  0  0  0
 18  5  2  0  0  0  0
 18  6  1  0  0  0  0
 19  4  1  0  0  0  0
 19 13  2  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21  7  2  0  0  0  0
 21  8  1  0  0  0  0
 22  9  2  0  0  0  0
 22 10  1  0  0  0  0
 23 11  1  0  0  0  0
 23 14  2  0  0  0  0
 24 12  2  0  0  0  0
 24 14  1  0  0  0  0
 25 13  1  0  0  0  0
 25 15  2  0  0  0  0
 26 15  1  0  0  0  0
 27 16  1  6  0  0  0
 28 19  1  0  0  0  0
 28 26  2  0  0  0  0
 29 20  1  1  0  0  0
 29 28  1  0  0  0  0
 30 27  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 18  1  6  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 16  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39 24  1  0  0  0  0
 30 40  1  1  0  0  0
 31 41  1  6  0  0  0
 32 42  1  1  0  0  0
 43 25  1  0  0  0  0
 34 43  1  6  0  0  0
 44 26  1  0  0  0  0
 44 33  1  0  0  0  0
 45 27  1  0  0  0  0
 45 34  1  0  0  0  0
 46  1  1  0  0  0  0
 47  4  1  0  0  0  0
 27 48  1  1  0  0  0
 29 49  1  6  0  0  0
 30 50  1  6  0  0  0
 31 51  1  1  0  0  0
 32 52  1  6  0  0  0
 33 53  1  1  0  0  0
 34 54  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0246743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(\[H])C1=CC(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=CC2=C1[C@]([H])(C1=CC(O)=CC(O)=C1)[C@]([H])(O2)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-19(4-1-17-2-7-21(36)8-3-17)28-26(15-25)44-33(18-5-9-22(37)10-6-18)29(28)20-11-23(38)14-24(39)12-20/h1-15,27,29-42H,16H2/b4-1+/t27-,29+,30-,31+,32-,33-,34-/m1/s1

> <INCHI_KEY>
NHYFNLFVNSLRES-YNVKLIFMSA-N

> <FORMULA>
C34H32O11

> <MOLECULAR_WEIGHT>
616.6113

> <EXACT_MASS>
616.194461866

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
63.79044105453741

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.07

> <JCHEM_LOGP>
3.692426376666666

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.377324185125739

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.886104698588957

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923437305803

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
162.18390000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    4   17   46                                                  
CONECT    2    7   17                                                       
CONECT    3    8   17                                                       
CONECT    4    1   19   47                                                  
CONECT    5    9   18                                                       
CONECT    6   10   18                                                       
CONECT    7    2   21                                                       
CONECT    8    3   21                                                       
CONECT    9    5   22                                                       
CONECT   10    6   22                                                       
CONECT   11   20   23                                                       
CONECT   12   20   24                                                       
CONECT   13   19   25                                                       
CONECT   14   23   24                                                       
CONECT   15   25   26                                                       
CONECT   16   27   35                                                       
CONECT   17    1    2    3                                                  
CONECT   18    5    6   33                                                  
CONECT   19    4   13   28                                                  
CONECT   20   11   12   29                                                  
CONECT   21    7    8   36                                                  
CONECT   22    9   10   37                                                  
CONECT   23   11   14   38                                                  
CONECT   24   12   14   39                                                  
CONECT   25   13   15   43                                                  
CONECT   26   15   28   44                                                  
CONECT   27   16   30   45   48                                             
CONECT   28   19   26   29                                                  
CONECT   29   20   28   33   49                                             
CONECT   30   27   31   40   50                                             
CONECT   31   30   32   41   51                                             
CONECT   32   31   34   42   52                                             
CONECT   33   18   29   44   53                                             
CONECT   34   32   43   45   54                                             
CONECT   35   16                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39   24                                                            
CONECT   40   30                                                            
CONECT   41   31                                                            
CONECT   42   32                                                            
CONECT   43   25   34                                                       
CONECT   44   26   33                                                       
CONECT   45   27   34                                                       
CONECT   46    1                                                            
CONECT   47    4                                                            
CONECT   48   27                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
CONECT   51   31                                                            
CONECT   52   32                                                            
CONECT   53   33                                                            
CONECT   54   34                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
(2S,3S)-3-(3,5-Dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl b-D-glucopyranoside	Generator
(2S,3S)-3-(3,5-Dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl β-D-glucopyranoside	Generator
Epsilon-Viniferin glucoside	ChEMBL

Chemical Formula

C₃₄H₃₂O₁₁

Average Mass

616.6113 Da

Monoisotopic Mass

616.19446 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H]\C(=C(\[H])C1=CC(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=CC2=C1[C@]([H])(C1=CC(O)=CC(O)=C1)[C@]([H])(O2)C1=CC=C(O)C=C1)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C34H32O11/c35-16-27-30(40)31(41)32(42)34(45-27)43-25-13-19(4-1-17-2-7-21(36)8-3-17)28-26(15-25)44-33(18-5-9-22(37)10-6-18)29(28)20-11-23(38)14-24(39)12-20/h1-15,27,29-42H,16H2/b4-1+/t27-,29+,30-,31+,32-,33-,34-/m1/s1

InChI Key

NHYFNLFVNSLRES-YNVKLIFMSA-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
Upuna borneensis	LOTUS Database	35616633
Vitis vinifera	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
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Phenolic glycoside
1-phenylcoumaran
Stilbene
Alkyl glycoside
Hexose monosaccharide
O-glycosyl compound
Glycosyl compound
Coumaran
Resorcinol
Styrene
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Fatty acyl
Secondary alcohol
Acetal
Oxacycle
Ether
Organoheterocyclic compound
Polyol
Alcohol
Organic oxygen compound
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	3.07	ALOGPS
logP	3.69	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	8.89	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	63.79 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

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

46890010

PDB ID

23Y

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-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0246743)

MOL for NP0246743 ((2s,3r,4s,5s,6r)-2-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0246743 ((2s,3r,4s,5s,6r)-2-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0246743 ((2s,3r,4s,5s,6r)-2-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0246743 ((2s,3r,4s,5s,6r)-2-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0246743 ((2s,3r,4s,5s,6r)-2-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0246743 ((2s,3r,4s,5s,6r)-2-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0246743 ((2s,3r,4s,5s,6r)-2-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0246743 ((2s,3r,4s,5s,6r)-2-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0246743 ((2s,3r,4s,5s,6r)-2-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0246743 ((2s,3r,4s,5s,6r)-2-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxyphenyl)-4-[(1e)-2-(4-hydroxyphenyl)ethenyl]-2,3-dihydro-1-benzofuran-6-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol)