NP-MRD: Showing NP-Card for 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol (NP0120367)

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Record Information

Version

2.0

Created at

2022-05-12 07:32:35 UTC

Updated at

2022-05-12 07:32:35 UTC

NP-MRD ID

NP0120367

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol

Description

4-{3-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 4-{3-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). 4-{3--5-Ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol is considered to be a practically insoluble (in water) and a very weak acidic compound. 4-{3--5-Ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol is classified as a member of the 2-arylbenzofuran flavonoids. 4-{3--5-Ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol can be found in humans. 2-Arylbenzofuran flavonoids are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652303102017012D          

 70 80  0  0  0  0            999 V2000
   10.5281    3.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0000    2.8028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
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  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  8  6  2  0  0  0  0
 12  9  1  0  0  0  0
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 68 55  1  0  0  0  0
 69  6  1  0  0  0  0
 70  8  1  0  0  0  0
M  END

     RDKit          3D

110120  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652303102017012D          

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M  END
> <DATABASE_ID>
NP0120367

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(=C(/[H])C1=CC(O)=CC2=C1C(C(O2)C1=CC=CC=C1)C1=CC(O)=CC(O)=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C2=CC(O)=C(O)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H42O12/c57-35-12-9-30(10-13-35)55-51(34-20-38(60)24-39(61)21-34)53-43(25-41(63)27-48(53)68-55)52-42-16-28(7-15-46(42)66-56(52)32-11-14-44(64)45(65)22-32)6-8-31-17-40(62)26-47-49(31)50(33-18-36(58)23-37(59)19-33)54(67-47)29-4-2-1-3-5-29/h1-27,50-52,54-65H/b8-6-

> <INCHI_KEY>
SIXFOKVXFVXGEE-VURMDHGXSA-N

> <FORMULA>
C56H42O12

> <MOLECULAR_WEIGHT>
906.94

> <EXACT_MASS>
906.267626792

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
93.45079891607153

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol

> <ALOGPS_LOGP>
6.93

> <JCHEM_LOGP>
11.076701637333333

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.9901946071565

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.58785254259405

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6715358162963385

> <JCHEM_POLAR_SURFACE_AREA>
209.75999999999996

> <JCHEM_REFRACTIVITY>
255.20750000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-MAR-20         0                                  
HETATM    1  C   UNK     0      19.652   6.505   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.026   7.912   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.747   5.259   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.495   8.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.216   5.420   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.806   3.136   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.731   1.249   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.858   4.278   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.807   2.440   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.807  -0.227   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.868  -5.027   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.347   2.440   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.347  -0.227   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.963  -6.273   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.570  -0.283   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.078   1.527   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.968   6.749   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      15.812   3.861   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.203   3.307   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.963  -2.748   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.426  -1.924   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.710  -3.459   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.988   1.324   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.981  -4.533   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.540   0.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.536   8.907   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.207   2.647   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.485   2.154   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.589   6.827   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.037   1.107   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.214   5.843   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.242  -3.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.348   4.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.932  -1.604   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.117   1.107   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.132   2.355   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.523   1.800   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.690  -4.135   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -0.050  -3.389   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.129   8.280   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.540   1.877   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       7.917  -0.004   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.207  -0.433   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       4.431  -6.111   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.805  -4.705   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.163  -0.909   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.781   8.001   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       3.873   1.877   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.621   6.470   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.027   5.843   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.408  -0.139   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.671  -0.909   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.873   0.337   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      15.058   6.988   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.503   1.107   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.147  -2.374   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -4.763   1.289   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      17.597   1.879   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0      12.379   0.770   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       2.894  -5.915   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      -1.602  -4.027   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       8.883   9.185   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       7.683   3.398   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       4.461  -7.812   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       2.021  -5.166   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       8.687  -2.374   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      14.288   8.322   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       2.408   2.353   0.000  0.00  0.00           O+0
HETATM   69  H   UNK     0      11.836   1.992   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      13.067   5.232   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2   29                                                       
CONECT    5    3   29                                                       
CONECT    6    8   28   69                                                  
CONECT    7   15   28                                                       
CONECT    8    6   31   70                                                  
CONECT    9   12   30                                                       
CONECT   10   13   30                                                       
CONECT   11   14   32                                                       
CONECT   12    9   35                                                       
CONECT   13   10   35                                                       
CONECT   14   11   44                                                       
CONECT   15    7   46                                                       
CONECT   16   28   42                                                       
CONECT   17   31   40                                                       
CONECT   18   33   36                                                       
CONECT   19   33   37                                                       
CONECT   20   34   38                                                       
CONECT   21   34   39                                                       
CONECT   22   32   45                                                       
CONECT   23   36   37                                                       
CONECT   24   38   39                                                       
CONECT   25   41   43                                                       
CONECT   26   40   47                                                       
CONECT   27   41   48                                                       
CONECT   28    6    7   16                                                  
CONECT   29    4    5   54                                                  
CONECT   30    9   10   55                                                  
CONECT   31    8   17   49                                                  
CONECT   32   11   22   56                                                  
CONECT   33   18   19   50                                                  
CONECT   34   20   21   51                                                  
CONECT   35   12   13   57                                                  
CONECT   36   18   23   58                                                  
CONECT   37   19   23   59                                                  
CONECT   38   20   24   60                                                  
CONECT   39   21   24   61                                                  
CONECT   40   17   26   62                                                  
CONECT   41   25   27   63                                                  
CONECT   42   16   46   52                                                  
CONECT   43   25   52   53                                                  
CONECT   44   14   45   64                                                  
CONECT   45   22   44   65                                                  
CONECT   46   15   42   66                                                  
CONECT   47   26   49   67                                                  
CONECT   48   27   53   68                                                  
CONECT   49   31   47   50                                                  
CONECT   50   33   49   54                                                  
CONECT   51   34   53   55                                                  
CONECT   52   42   43   56                                                  
CONECT   53   43   48   51                                                  
CONECT   54   29   50   67                                                  
CONECT   55   30   51   68                                                  
CONECT   56   32   52   66                                                  
CONECT   57   35                                                            
CONECT   58   36                                                            
CONECT   59   37                                                            
CONECT   60   38                                                            
CONECT   61   39                                                            
CONECT   62   40                                                            
CONECT   63   41                                                            
CONECT   64   44                                                            
CONECT   65   45                                                            
CONECT   66   46   56                                                       
CONECT   67   47   54                                                       
CONECT   68   48   55                                                       
CONECT   69    6                                                            
CONECT   70    8                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  160    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₄₂O₁₂

Average Mass

906.9400 Da

Monoisotopic Mass

906.26763 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])C1=CC(O)=CC2=C1C(C(O2)C1=CC=CC=C1)C1=CC(O)=CC(O)=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=C(O)C=C2)C2=CC(O)=CC(O)=C2)C2=CC(O)=C(O)C=C2)C=C1

InChI Identifier

InChI=1S/C56H42O12/c57-35-12-9-30(10-13-35)55-51(34-20-38(60)24-39(61)21-34)53-43(25-41(63)27-48(53)68-55)52-42-16-28(7-15-46(42)66-56(52)32-11-14-44(64)45(65)22-32)6-8-31-17-40(62)26-47-49(31)50(33-18-36(58)23-37(59)19-33)54(67-47)29-4-2-1-3-5-29/h1-27,50-52,54-65H/b8-6-

InChI Key

SIXFOKVXFVXGEE-VURMDHGXSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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
Neolignan skeleton
1-phenylcoumaran
Stilbene
Coumaran
Benzofuran
Catechol
Styrene
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Monocyclic benzene moiety
Benzenoid
Oxacycle
Organoheterocyclic compound
Ether
Organic oxygen compound
Hydrocarbon derivative
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	6.93	ALOGPS
logP	11.08	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	8.59	ChemAxon
pKa (Strongest Basic)	-5.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	209.76 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	255.21 m³·mol⁻¹	ChemAxon
Polarizability	93.45 Å³	ChemAxon
Number of Rings	11	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

HMDB0134466

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol (NP0120367)

MOL for NP0120367 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D MOL for NP0120367 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D SDF for NP0120367 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D-SDF for NP0120367 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

PDB for NP0120367 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D PDB for NP0120367 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

SMILES for NP0120367 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

INCHI for NP0120367 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

Structure for NP0120367 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D Structure for NP0120367 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(Z)-2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl]-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)