NP-MRD: Showing NP-Card for (2s,3r,4s,5s,6r)-2-{4-[3-(3,5-dihydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0258223)

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Record Information

Version

2.0

Created at

2022-09-07 23:34:26 UTC

Updated at

2022-09-07 23:34:26 UTC

NP-MRD ID

NP0258223

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

(2S,3R,4S,5S,6R)-2-{4-[3-(3,5-dihydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol 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-[3-(3,5-dihydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol is found in Anigozanthos preissii. Based on a literature review very few articles have been published on (2S,3R,4S,5S,6R)-2-{4-[3-(3,5-dihydroxyphenyl)-6-[(E)-2-(4-hydroxyphenyl)ethenyl]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309082201342D          

 56 62  0  0  1  0            999 V2000
   -5.5337   -2.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1212   -2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2962   -2.1269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8837   -1.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -1.4124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6462   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6391    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2102   -0.2854    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
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0668   -4.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1781   -3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0768   -2.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087   -1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6462   -2.1269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8212   -2.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.8414    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6462   -3.5558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8837   -2.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2962   -3.5558    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  1  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
 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
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 18 24  1  0  0  0  0
 15 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 26 39  2  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
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 46 48  2  0  0  0  0
 41 48  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  2  0  0  0  0
  7 50  1  0  0  0  0
  5 51  1  0  0  0  0
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 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END

     RDKit          3D

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    2.0789    1.0449   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7053    1.4853   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2619   -3.0650   -0.9680 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309082201342D          

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  6  7  1  0  0  0  0
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  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 29 30  1  0  0  0  0
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 31 32  1  0  0  0  0
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 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 26 39  2  0  0  0  0
 13 39  1  0  0  0  0
 39 40  1  0  0  0  0
 11 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 41 48  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  2  0  0  0  0
  7 50  1  0  0  0  0
  5 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0258223

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=C(C3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(\C=C\C4=CC=C(O)C=C4)C=C3O2)C2=CC(O)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C40H40O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-9-5-20(6-10-25)38-30(21-13-23(44)15-24(45)14-21)31-26(53-38)11-19(2-1-18-3-7-22(43)8-4-18)12-27(31)54-40-37(51)35(49)33(47)29(17-42)56-40/h1-15,28-29,32-37,39-51H,16-17H2/b2-1+/t28-,29-,32-,33-,34+,35+,36-,37-,39-,40-/m1/s1

> <INCHI_KEY>
VKWMXDFMNSNJER-HEZIKDLRSA-N

> <FORMULA>
C40H40O16

> <MOLECULAR_WEIGHT>
776.744

> <EXACT_MASS>
776.231635208

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
79.42389714032953

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
1.6326993046666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.266720132051077

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.680671384672209

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483953502317474

> <JCHEM_POLAR_SURFACE_AREA>
272.59

> <JCHEM_REFRACTIVITY>
194.69710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  O   UNK     0     -10.330  -5.304   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -9.560  -3.970   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.020  -3.970   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -7.250  -2.637   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.710  -2.637   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.940  -1.303   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -3.400  -1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.630   0.031   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.090   0.031   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.320  -1.303   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.220  -1.303   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.126  -0.057   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.590  -0.533   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.924   0.237   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.258  -0.533   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.591   0.237   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.925  -0.533   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.259   0.237   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.259   1.777   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.592   2.547   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.926   1.777   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      14.260   2.547   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      12.926   0.237   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      11.592  -0.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.258  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.924  -2.843   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.924  -4.383   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.258  -5.153   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       7.591  -4.383   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       8.925  -5.153   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.259  -4.383   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.592  -5.153   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       8.925  -6.693   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.259  -7.463   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.591  -7.463   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       7.591  -9.003   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.258  -6.693   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.924  -7.463   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       3.590  -2.073   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.126  -2.549   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.650  -4.013   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.680  -5.158   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.204  -6.622   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.235  -7.767   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       0.698  -6.943   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.333  -5.798   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -1.839  -6.118   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       0.143  -4.334   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.090  -2.637   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.630  -2.637   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.940  -3.970   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.400  -3.970   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -5.710  -5.304   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      -4.940  -6.638   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -7.250  -5.304   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -8.020  -6.638   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   50                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   49                                                  
CONECT   11   10   12   40                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   39                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   18                                                       
CONECT   25   15   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   26   13   40                                                  
CONECT   40   39   11   41                                                  
CONECT   41   40   42   48                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   41                                                       
CONECT   49   10   50                                                       
CONECT   50   49    7                                                       
CONECT   51    5   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  124    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₄₀O₁₆

Average Mass

776.7440 Da

Monoisotopic Mass

776.23164 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC[C@H]1O[C@@H](OC2=CC=C(C=C2)C2=C(C3=C(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C=C(\C=C\C4=CC=C(O)C=C4)C=C3O2)C2=CC(O)=CC(O)=C2)[C@H](O)[C@@H](O)[C@@H]1O

InChI Identifier

InChI=1S/C40H40O16/c41-16-28-32(46)34(48)36(50)39(55-28)52-25-9-5-20(6-10-25)38-30(21-13-23(44)15-24(45)14-21)31-26(53-38)11-19(2-1-18-3-7-22(43)8-4-18)12-27(31)54-40-37(51)35(49)33(47)29(17-42)56-40/h1-15,28-29,32-37,39-51H,16-17H2/b2-1+/t28-,29-,32-,33-,34+,35+,36-,37-,39-,40-/m1/s1

InChI Key

VKWMXDFMNSNJER-HEZIKDLRSA-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
Anigozanthos preissii	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
Phenylbenzofuran
2-phenylbenzofuran
Phenolic glycoside
Stilbene
O-glycosyl compound
Glycosyl compound
Benzofuran
Phenoxy compound
Phenol ether
Resorcinol
Styrene
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Oxane
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Heteroaromatic compound
Furan
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Organic oxygen compound
Hydrocarbon derivative
Alcohol
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	1.63	ChemAxon
pKa (Strongest Acidic)	8.68	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	272.59 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.7 m³·mol⁻¹	ChemAxon
Polarizability	79.42 Å³	ChemAxon
Number of Rings	7	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

162906048

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-{4-[3-(3,5-dihydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol (NP0258223)

MOL for NP0258223 ((2s,3r,4s,5s,6r)-2-{4-[3-(3,5-dihydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0258223 ((2s,3r,4s,5s,6r)-2-{4-[3-(3,5-dihydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0258223 ((2s,3r,4s,5s,6r)-2-{4-[3-(3,5-dihydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0258223 ((2s,3r,4s,5s,6r)-2-{4-[3-(3,5-dihydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0258223 ((2s,3r,4s,5s,6r)-2-{4-[3-(3,5-dihydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0258223 ((2s,3r,4s,5s,6r)-2-{4-[3-(3,5-dihydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0258223 ((2s,3r,4s,5s,6r)-2-{4-[3-(3,5-dihydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0258223 ((2s,3r,4s,5s,6r)-2-{4-[3-(3,5-dihydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0258223 ((2s,3r,4s,5s,6r)-2-{4-[3-(3,5-dihydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0258223 ((2s,3r,4s,5s,6r)-2-{4-[3-(3,5-dihydroxyphenyl)-6-[(1e)-2-(4-hydroxyphenyl)ethenyl]-4-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1-benzofuran-2-yl]phenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol)