NP-MRD: Showing NP-Card for (2r,3r,4s,5r,6r)-2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0327177)

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Record Information

Version

1.0

Created at

2022-09-12 09:29:33 UTC

Updated at

2022-09-12 09:29:33 UTC

NP-MRD ID

NP0327177

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2r,3r,4s,5r,6r)-2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Description

(2R,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6R)-6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-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. (2r,3r,4s,5r,6r)-2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol is found in Laetiporus sulphureus. Based on a literature review very few articles have been published on (2R,3R,4S,5R,6R)-2-{[(2R,3R,4S,5R,6R)-6-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122211292D          

 46 51  0  0  1  0            999 V2000
    1.2822    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -0.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7112   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -2.7643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    8.4269   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8559   -1.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2848    0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2822   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3 46  2  0  0  0  0
 33 46  1  0  0  0  0
M  END

     RDKit          3D

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 41 82  1  0
M  END


  Mrv1652309122211292D          

 46 51  0  0  1  0            999 V2000
    1.2822    0.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -0.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7112   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4256   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8546   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5691   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -2.7643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9980   -2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -2.7643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4269   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1414   -2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8559   -2.3518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8559   -1.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5704   -1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5704   -0.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2848    0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2848   -1.5268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9993   -1.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2848   -2.3518    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9993   -2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5704   -2.7643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5704   -3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -3.5893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4269   -4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9980   -4.0018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9980   -4.8268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   -3.5893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5691   -4.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9967   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -2.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127   -1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8123   -1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623   -1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2248   -1.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018   -0.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3555   -0.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2693   -1.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4976   -1.2718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822   -1.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  1  0  0  0
 12 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  6  0  0  0
 28 30  1  0  0  0  0
 10 30  1  0  0  0  0
 30 31  1  1  0  0  0
  5 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 36 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 35 45  1  0  0  0  0
 45 46  1  0  0  0  0
  3 46  2  0  0  0  0
 33 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0327177

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2OC(=CC2=CC(CCCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)=C1)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3/t21-,22-,23+,24+,25+,26+,27-,28-,30-,31-/m1/s1

> <INCHI_KEY>
NBGJGWFIDMDCAW-WBCGDKOGSA-N

> <FORMULA>
C31H38O15

> <MOLECULAR_WEIGHT>
650.63

> <EXACT_MASS>
650.221070524

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
67.84891149940722

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S,5R,6R)-2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-0.410633284333332

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.43298348864229

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.910765596291933

> <JCHEM_PKA_STRONGEST_BASIC>
-2.959919456934275

> <JCHEM_POLAR_SURFACE_AREA>
219.35999999999996

> <JCHEM_REFRACTIVITY>
153.14140000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4S,5R,6R)-2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0       2.393   0.230   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.727  -0.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.727  -2.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.061  -2.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.061  -4.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.395  -5.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.728  -4.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.062  -5.160   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.396  -4.390   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.729  -5.160   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      13.063  -4.390   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.397  -5.160   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.730  -4.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.064  -5.160   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.398  -4.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.398  -2.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      19.731  -2.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      19.731  -0.540   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      21.065   0.230   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      21.065  -2.850   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      22.399  -2.080   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      21.065  -4.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      22.399  -5.160   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      19.731  -5.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      19.731  -6.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      14.397  -6.700   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      15.730  -7.470   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      13.063  -7.470   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      13.063  -9.010   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.729  -6.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      10.396  -7.470   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.727  -5.160   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.393  -4.390   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.929  -4.866   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.024  -3.620   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.516  -3.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.286  -4.954   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.826  -4.954   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.596  -3.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.826  -2.286   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.286  -2.286   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -4.857  -1.142   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -6.264  -1.768   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -6.103  -3.300   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.929  -2.374   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.393  -2.850   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   32                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   30                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   26                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   24                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   15   25                                                  
CONECT   25   24                                                            
CONECT   26   12   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   10   31                                                  
CONECT   31   30                                                            
CONECT   32    5   33                                                       
CONECT   33   32   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   45                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40   36                                                       
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   39                                                       
CONECT   45   35   46                                                       
CONECT   46   45    3   33                                                  
MASTER        0    0    0    0    0    0    0    0   46    0  102    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₃₈O₁₅

Average Mass

650.6300 Da

Monoisotopic Mass

650.22107 Da

IUPAC Name

(2R,3R,4S,5R,6R)-2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

Traditional Name

(2R,3R,4S,5R,6R)-2-{3-[2-(2H-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=C2OC(=CC2=CC(CCCO[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H](O)[C@H]2O)=C1)C1=CC=C2OCOC2=C1

InChI Identifier

InChI=1S/C31H38O15/c1-39-20-8-14(7-16-10-18(44-29(16)20)15-4-5-17-19(9-15)43-13-42-17)3-2-6-40-30-27(37)26(36)24(34)22(46-30)12-41-31-28(38)25(35)23(33)21(11-32)45-31/h4-5,7-10,21-28,30-38H,2-3,6,11-13H2,1H3/t21-,22-,23+,24+,25+,26+,27-,28-,30-,31-/m1/s1

InChI Key

NBGJGWFIDMDCAW-WBCGDKOGSA-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
Laetiporus sulphureus	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
Lignan glycoside
Neolignan skeleton
Fatty acyl glycoside of mono- or disaccharide
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Disaccharide
Benzofuran
Benzodioxole
Anisole
Alkyl aryl ether
Fatty acyl
Benzenoid
Oxane
Heteroaromatic compound
Furan
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	-0.41	ChemAxon
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	219.36 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	153.14 m³·mol⁻¹	ChemAxon
Polarizability	67.85 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

162972498

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2r,3r,4s,5r,6r)-2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol (NP0327177)

MOL for NP0327177 ((2r,3r,4s,5r,6r)-2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D MOL for NP0327177 ((2r,3r,4s,5r,6r)-2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D SDF for NP0327177 ((2r,3r,4s,5r,6r)-2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D-SDF for NP0327177 ((2r,3r,4s,5r,6r)-2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

PDB for NP0327177 ((2r,3r,4s,5r,6r)-2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D PDB for NP0327177 ((2r,3r,4s,5r,6r)-2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

SMILES for NP0327177 ((2r,3r,4s,5r,6r)-2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

INCHI for NP0327177 ((2r,3r,4s,5r,6r)-2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

Structure for NP0327177 ((2r,3r,4s,5r,6r)-2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)

3D Structure for NP0327177 ((2r,3r,4s,5r,6r)-2-{3-[2-(2h-1,3-benzodioxol-5-yl)-7-methoxy-1-benzofuran-5-yl]propoxy}-6-({[(2r,3r,4s,5r,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-3,4,5-triol)