NP-MRD: Showing NP-Card for 9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol (NP0245156)

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Record Information

Version

2.0

Created at

2022-09-07 06:07:52 UTC

Updated at

2022-09-07 06:07:52 UTC

NP-MRD ID

NP0245156

Secondary Accession Numbers

None

Natural Product Identification

Common Name

9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol

Description

9-(5-{2-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]Heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety. 9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol is found in Vitis amurensis and Vitis vinifera. 9-(5-{2-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]Heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251511412D          

 68 78  0  0  0  0            999 V2000
    3.9362   -2.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3484   -1.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -1.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -1.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1729   -0.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9681   -0.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5559   -0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712    0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3911    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4074    1.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4255    2.0430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0615    4.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6519    2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1164    9.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1404   10.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7172   10.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0426   10.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2667    7.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480    7.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2816    5.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1932    4.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537    3.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    3.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  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  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
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 25 32  1  0  0  0  0
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  8 33  1  0  0  0  0
 33 34  1  0  0  0  0
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 36 37  1  0  0  0  0
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 48 54  1  0  0  0  0
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 35 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END

     RDKit          3D

108118  0  0  0  0  0  0  0  0999 V2000
   12.2447    0.4558   -2.5695 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1542    0.4440   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1475   -0.4092   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0568   -0.4025    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004251511412D          

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M  END
> <DATABASE_ID>
NP0245156

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1=CC(C=CC2=C3C(OC(=C3C3=CC(O)=CC(O)=C3)C3=CC=C(O)C=C3)=CC(O)=C2)=CC=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C56H40O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49,51,54,56-66H

> <INCHI_KEY>
OTYIKSOKCAQFIS-UHFFFAOYSA-N

> <FORMULA>
C56H40O12

> <MOLECULAR_WEIGHT>
904.924

> <EXACT_MASS>
904.251976728

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
94.8498074284355

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol

> <ALOGPS_LOGP>
6.61

> <JCHEM_LOGP>
11.221006123999999

> <ALOGPS_LOGS>
-4.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.7581189065618

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.260275976201967

> <JCHEM_PKA_STRONGEST_BASIC>
-5.456330881903168

> <JCHEM_POLAR_SURFACE_AREA>
224.66999999999996

> <JCHEM_REFRACTIVITY>
256.50239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10(17),11,13-hexaene-4,6,12-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  O   UNK     0       7.348  -3.882   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       6.250  -2.802   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.766  -3.211   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.669  -2.131   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.056  -0.640   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.540  -0.230   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.638  -1.311   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.959   0.440   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.440   0.188   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.730   1.555   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.760   1.942   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.170   3.426   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.661   3.814   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.090   4.524   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.490   4.158   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.468   5.348   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.008   5.325   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.697   6.702   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.848   7.987   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.537   9.365   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.074   9.457   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       6.763  10.835   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       6.923   8.172   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.234   6.795   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.950   4.107   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.428   4.539   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.793   6.035   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       7.542   3.475   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.177   1.979   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       8.290   0.915   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       5.699   1.547   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.585   2.611   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       3.188   1.963   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.811   2.652   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.821   6.745   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.707   8.004   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       2.059   9.402   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.946  10.661   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.298  12.058   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.185  13.318   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.718  13.180   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.605  14.439   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       7.138  14.301   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.957  15.837   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.423  15.974   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       2.499  17.206   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       1.042  16.709   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.217  17.595   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.615  16.947   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.874  17.834   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -2.736  19.367   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.995  20.254   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      -1.339  20.015   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.079  19.129   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.065  15.169   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.167  14.245   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       0.017  12.716   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.215  11.792   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -1.031  10.263   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.631  12.397   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -2.815  13.926   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -4.231  14.531   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -1.583  14.850   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.537  14.715   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       0.526   9.540   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.361   8.280   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       0.287   6.883   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0      -0.599   5.623   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   34                                                  
CONECT   16   15   17   35                                                  
CONECT   17   16   18   25                                                  
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   17   26   32                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   25   33                                                  
CONECT   33   32    8   34                                                  
CONECT   34   33   10   15                                                  
CONECT   35   16   36   67                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   65                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   64                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   64                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   55                                                  
CONECT   48   47   49   54                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   48                                                       
CONECT   55   47   56   64                                                  
CONECT   56   55   57   63                                                  
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   56                                                       
CONECT   64   55   40   45                                                  
CONECT   65   37   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   35   68                                                  
CONECT   68   67                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₄₀O₁₂

Average Mass

904.9240 Da

Monoisotopic Mass

904.25198 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

OC1=CC=C(C=C1)C1OC2=CC(O)=CC3=C2C1C1=CC(O)=CC(O)=C1C(C3C1=CC(C=CC2=C3C(OC(=C3C3=CC(O)=CC(O)=C3)C3=CC=C(O)C=C3)=CC(O)=C2)=CC=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C56H40O12/c57-33-10-4-28(5-11-33)49-51(42-23-40(64)26-47-53(42)54(43-22-39(63)24-45(66)52(43)49)56(68-47)30-8-14-35(59)15-9-30)41-17-27(2-16-44(41)65)1-3-31-18-38(62)25-46-48(31)50(32-19-36(60)21-37(61)20-32)55(67-46)29-6-12-34(58)13-7-29/h1-26,49,51,54,56-66H

InChI Key

OTYIKSOKCAQFIS-UHFFFAOYSA-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
Vitis amurensis	LOTUS Database	35616633
Vitis vinifera	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-arylbenzofuran flavonoids. These are phenylpropanoids containing the 2-phenylbenzofuran moiety.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

2-arylbenzofuran flavonoids

Sub Class

Not Available

Direct Parent

2-arylbenzofuran flavonoids

Alternative Parents

Substituents

2-arylbenzofuran flavonoid
Linear 1,7-diphenylheptane skeleton
Phenylbenzofuran
2-phenylbenzofuran
Dibenzocycloheptene
Stilbene
Coumaran
Benzofuran
Resorcinol
Styrene
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Furan
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Hydrocarbon derivative
Organic oxygen compound
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	6.61	ALOGPS
logP	11.22	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.26	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	224.67 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	256.5 m³·mol⁻¹	ChemAxon
Polarizability	94.85 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

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

74975426

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol (NP0245156)

MOL for NP0245156 (9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol)

3D MOL for NP0245156 (9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol)

3D SDF for NP0245156 (9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol)

3D-SDF for NP0245156 (9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol)

PDB for NP0245156 (9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol)

3D PDB for NP0245156 (9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol)

SMILES for NP0245156 (9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol)

INCHI for NP0245156 (9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol)

Structure for NP0245156 (9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol)

3D Structure for NP0245156 (9-(5-{2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-1-benzofuran-4-yl]ethenyl}-2-hydroxyphenyl)-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.0²,⁷.0¹⁴,¹⁷]heptadeca-2,4,6,10,12,14(17)-hexaene-4,6,12-triol)