NP-MRD: Showing NP-Card for (1e,2r,3r)-2-(3,5-dihydroxyphenyl)-1-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol (NP0243985)

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Record Information

Version

2.0

Created at

2022-09-07 04:39:30 UTC

Updated at

2022-09-07 04:39:30 UTC

NP-MRD ID

NP0243985

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1e,2r,3r)-2-(3,5-dihydroxyphenyl)-1-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol

Description

(1E,2R,3R)-2-(3,5-dihydroxyphenyl)-1-{[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. (1e,2r,3r)-2-(3,5-dihydroxyphenyl)-1-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol is found in Gnetum hainanense. Based on a literature review very few articles have been published on (1E,2R,3R)-2-(3,5-dihydroxyphenyl)-1-{[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206392D          

 57 64  0  0  1  0            999 V2000
   -3.4245   -3.2271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995   -3.2271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1870   -3.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3620   -3.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9495   -4.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1245   -4.6560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3604   -5.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1450   -5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8595   -5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6468   -6.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0479   -7.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -5.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5740   -4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -4.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7566   -3.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0115   -3.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1160   -2.1581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9898   -4.5078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7634   -2.0763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4245   -4.6560    0.0000 O   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  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 13 14  1  0  0  0  0
 14 15  2  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
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 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 25 33  1  0  0  0  0
 24 34  1  0  0  0  0
 15 34  1  0  0  0  0
 34 35  1  6  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
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  3 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END

     RDKit          3D

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    1.7278    1.6624    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1389   -2.1362   -2.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072206392D          

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 35 42  1  0  0  0  0
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 44 45  1  0  0  0  0
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 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
  3 56  1  0  0  0  0
 56 57  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243985

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)[C@H]1OC2=C(CO)C=C(\C=C3/[C@H]([C@@H](C4=C(O)C=C(O)C=C34)C3=CC=C(O)C(OC)=C3)C3=CC(O)=CC(O)=C3)C=C2[C@@H]1C1=CC(O)=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C45H38O12/c1-55-38-14-22(3-5-35(38)52)42-40(24-10-27(47)16-28(48)11-24)32(33-18-31(51)19-37(54)43(33)42)8-21-7-26(20-46)44-34(9-21)41(25-12-29(49)17-30(50)13-25)45(57-44)23-4-6-36(53)39(15-23)56-2/h3-19,40-42,45-54H,20H2,1-2H3/b32-8-/t40-,41+,42+,45-/m1/s1

> <INCHI_KEY>
IWIOYZKMJADYEA-POEHVSACSA-N

> <FORMULA>
C45H38O12

> <MOLECULAR_WEIGHT>
770.787

> <EXACT_MASS>
770.236326664

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
95

> <JCHEM_AVERAGE_POLARIZABILITY>
80.18607389947888

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,2R,3R)-2-(3,5-dihydroxyphenyl)-1-{[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1H-indene-4,6-diol

> <JCHEM_LOGP>
7.157842435999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.80947017646392

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.334072493683847

> <JCHEM_PKA_STRONGEST_BASIC>
-5.083819197050851

> <JCHEM_POLAR_SURFACE_AREA>
209.75999999999996

> <JCHEM_REFRACTIVITY>
212.53269999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1E,2R,3R)-2-(3,5-dihydroxyphenyl)-1-{[(2S,3S)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.392  -6.024   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.852  -6.024   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.082  -7.358   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.542  -7.358   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.772  -8.691   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.232  -8.691   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.673  -9.937   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.137  -9.461   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.471 -10.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.074 -11.923   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       1.956 -13.244   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       4.805  -9.461   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.805  -7.921   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.177  -6.919   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.472  -7.921   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.879  -7.295   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.355  -5.830   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.861  -5.510   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      11.416  -4.028   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.892  -6.654   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.416  -8.119   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      13.048  -8.415   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.909  -8.439   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.139  -9.773   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.766 -11.180   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.861 -12.426   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.487 -13.833   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.019 -13.994   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.559 -15.483   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      11.924 -12.748   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      13.528 -12.951   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      14.328 -14.370   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.297 -11.341   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.633  -9.453   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.489 -10.483   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.809 -11.990   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.664 -13.020   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       5.634 -14.652   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.200 -12.544   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.880 -11.038   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       2.105 -11.150   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       5.024 -10.007   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.471  -7.151   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.137  -7.921   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.673  -7.445   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.197  -5.981   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.310  -5.661   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.785  -4.196   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.292  -3.876   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -0.755  -3.051   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.751  -3.372   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       1.782  -2.227   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.227  -4.836   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.542 -10.025   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.082 -10.025   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -4.852  -8.691   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -6.392  -8.691   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   56                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   54                                                  
CONECT    6    5    7   45                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   44                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   43                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   16   24                                                  
CONECT   24   23   25   34                                                  
CONECT   25   24   26   33                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   25                                                       
CONECT   34   24   15   35                                                  
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   35                                                       
CONECT   43   13   44                                                       
CONECT   44   43    8   45                                                  
CONECT   45   44    6   46                                                  
CONECT   46   45   47   53                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   46                                                       
CONECT   54    5   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55    3   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  128    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₅H₃₈O₁₂

Average Mass

770.7870 Da

Monoisotopic Mass

770.23633 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)[C@H]1OC2=C(CO)C=C(\C=C3/[C@H]([C@@H](C4=C(O)C=C(O)C=C34)C3=CC=C(O)C(OC)=C3)C3=CC(O)=CC(O)=C3)C=C2[C@@H]1C1=CC(O)=CC(O)=C1

InChI Identifier

InChI=1S/C45H38O12/c1-55-38-14-22(3-5-35(38)52)42-40(24-10-27(47)16-28(48)11-24)32(33-18-31(51)19-37(54)43(33)42)8-21-7-26(20-46)44-34(9-21)41(25-12-29(49)17-30(50)13-25)45(57-44)23-4-6-36(53)39(15-23)56-2/h3-19,40-42,45-54H,20H2,1-2H3/b32-8-/t40-,41+,42+,45-/m1/s1

InChI Key

IWIOYZKMJADYEA-POEHVSACSA-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 hainanense	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
Linear 1,7-diphenylheptane skeleton
Neolignan skeleton
1-phenylcoumaran
Stilbene
Methoxyphenol
Benzofuran
Indane
Coumaran
Anisole
Phenoxy compound
Phenol ether
Resorcinol
Methoxybenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ether
Oxacycle
Organoheterocyclic compound
Primary alcohol
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Aromatic 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

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

163194294

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1e,2r,3r)-2-(3,5-dihydroxyphenyl)-1-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol (NP0243985)

MOL for NP0243985 ((1e,2r,3r)-2-(3,5-dihydroxyphenyl)-1-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol)

3D MOL for NP0243985 ((1e,2r,3r)-2-(3,5-dihydroxyphenyl)-1-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol)

3D SDF for NP0243985 ((1e,2r,3r)-2-(3,5-dihydroxyphenyl)-1-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol)

3D-SDF for NP0243985 ((1e,2r,3r)-2-(3,5-dihydroxyphenyl)-1-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol)

PDB for NP0243985 ((1e,2r,3r)-2-(3,5-dihydroxyphenyl)-1-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol)

3D PDB for NP0243985 ((1e,2r,3r)-2-(3,5-dihydroxyphenyl)-1-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol)

SMILES for NP0243985 ((1e,2r,3r)-2-(3,5-dihydroxyphenyl)-1-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol)

INCHI for NP0243985 ((1e,2r,3r)-2-(3,5-dihydroxyphenyl)-1-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol)

Structure for NP0243985 ((1e,2r,3r)-2-(3,5-dihydroxyphenyl)-1-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol)

3D Structure for NP0243985 ((1e,2r,3r)-2-(3,5-dihydroxyphenyl)-1-{[(2s,3s)-3-(3,5-dihydroxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-7-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]methylidene}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydroindene-4,6-diol)