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-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol (NP0340112)

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Record Information

Version

2.0

Created at

2024-09-12 01:35:10 UTC

Updated at

2024-09-12 01:35:10 UTC

NP-MRD ID

NP0340112

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

Description

Based on a literature review very few articles have been published on 4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272304072D          

 69 79  0  0  0  0            999 V2000
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M  END


  Mrv2104 05272304072D          

 69 79  0  0  0  0            999 V2000
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 67 48  1  0  0  0  0
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 69 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0340112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C([H])C1=CC(O)=CC2=C1C(C(O2)C1=CC=CC=C1)C1=CC(O)=CC=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=1/C56H42O11/c57-36-15-12-31(13-16-36)55-51(35-22-38(59)25-39(60)23-35)53-43(26-41(62)28-48(53)67-55)52-42-19-29(10-18-46(42)65-56(52)34-14-17-44(63)45(64)24-34)9-11-33-21-40(61)27-47-49(33)50(32-7-4-8-37(58)20-32)54(66-47)30-5-2-1-3-6-30/h1-28,50-52,54-64H/b11-9-

> <INCHI_KEY>
IDHBEKAJEYQYPX-LUAWRHEFNA-N

> <FORMULA>
C56H42O11

> <MOLECULAR_WEIGHT>
890.941

> <EXACT_MASS>
890.272712172

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
92.36482779334894

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

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

> <JCHEM_LOGP>
11.380266958999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.913485299715655

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.501801818383651

> <JCHEM_PKA_STRONGEST_BASIC>
-5.484916407762624

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
253.2266000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-[(1Z)-2-[6-hydroxy-3-(3-hydroxyphenyl)-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                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
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HETATM    4  C   UNK     0      16.132   2.355   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.495   8.073   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      17.216   5.420   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      15.812   3.861   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.988   1.324   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.696   3.231   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.731   1.249   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.848   4.297   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.807   2.440   0.000  0.00  0.00           C+0
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HETATM   19  C   UNK     0       8.078   1.527   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.203   3.307   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.968   6.749   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.963  -2.748   0.000  0.00  0.00           C+0
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HETATM   25  C   UNK     0       0.981  -4.533   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.540   0.337   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.536   8.907   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.207   2.647   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.485   2.154   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.589   6.827   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.037   1.107   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.348   4.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.214   5.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.242  -3.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.932  -1.604   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.117   1.107   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      -4.766   1.255   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      12.379   0.770   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       2.866  -5.931   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -1.531  -4.091   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       8.883   9.185   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       7.828   3.209   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       4.401  -7.805   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       2.005  -5.195   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       8.687  -2.374   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      14.288   8.322   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       2.408   2.353   0.000  0.00  0.00           O+0
HETATM   68  H   UNK     0      11.731   2.090   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      13.060   5.247   0.000  0.00  0.00           H+0
CONECT    1    2    3                                                       
CONECT    2    1    5                                                       
CONECT    3    1    6                                                       
CONECT    4    7    8                                                       
CONECT    5    2   30                                                       
CONECT    6    3   30                                                       
CONECT    7    4   32                                                       
CONECT    8    4   37                                                       
CONECT    9   11   29   68                                                  
CONECT   10   18   29                                                       
CONECT   11    9   33   69                                                  
CONECT   12   15   31                                                       
CONECT   13   16   31                                                       
CONECT   14   17   34                                                       
CONECT   15   12   36                                                       
CONECT   16   13   36                                                       
CONECT   17   14   44                                                       
CONECT   18   10   46                                                       
CONECT   19   29   42                                                       
CONECT   20   32   37                                                       
CONECT   21   33   40                                                       
CONECT   22   35   38                                                       
CONECT   23   35   39                                                       
CONECT   24   34   45                                                       
CONECT   25   38   39                                                       
CONECT   26   41   43                                                       
CONECT   27   40   47                                                       
CONECT   28   41   48                                                       
CONECT   29    9   10   19                                                  
CONECT   30    5    6   54                                                  
CONECT   31   12   13   55                                                  
CONECT   32    7   20   50                                                  
CONECT   33   11   21   49                                                  
CONECT   34   14   24   56                                                  
CONECT   35   22   23   51                                                  
CONECT   36   15   16   57                                                  
CONECT   37    8   20   58                                                  
CONECT   38   22   25   59                                                  
CONECT   39   23   25   60                                                  
CONECT   40   21   27   61                                                  
CONECT   41   26   28   62                                                  
CONECT   42   19   46   52                                                  
CONECT   43   26   52   53                                                  
CONECT   44   17   45   63                                                  
CONECT   45   24   44   64                                                  
CONECT   46   18   42   65                                                  
CONECT   47   27   49   66                                                  
CONECT   48   28   53   67                                                  
CONECT   49   33   47   50                                                  
CONECT   50   32   49   54                                                  
CONECT   51   35   53   55                                                  
CONECT   52   42   43   56                                                  
CONECT   53   43   48   51                                                  
CONECT   54   30   50   66                                                  
CONECT   55   31   51   67                                                  
CONECT   56   34   52   65                                                  
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   41                                                            
CONECT   63   44                                                            
CONECT   64   45                                                            
CONECT   65   46   56                                                       
CONECT   66   47   54                                                       
CONECT   67   48   55                                                       
CONECT   68    9                                                            
CONECT   69   11                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  158    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₄₂O₁₁

Average Mass

890.9410 Da

Monoisotopic Mass

890.27271 Da

IUPAC Name

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

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=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=1/C56H42O11/c57-36-15-12-31(13-16-36)55-51(35-22-38(59)25-39(60)23-35)53-43(26-41(62)28-48(53)67-55)52-42-19-29(10-18-46(42)65-56(52)34-14-17-44(63)45(64)24-34)9-11-33-21-40(61)27-47-49(33)50(32-7-4-8-37(58)20-32)54(66-47)30-5-2-1-3-6-30/h1-28,50-52,54-64H/b11-9-

InChI Key

IDHBEKAJEYQYPX-LUAWRHEFNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	11.38	ChemAxon
pKa (Strongest Acidic)	8.5	ChemAxon
pKa (Strongest Basic)	-5.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	253.23 m³·mol⁻¹	ChemAxon
Polarizability	92.36 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

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-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol (NP0340112)

MOL for NP0340112 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D MOL for NP0340112 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D SDF for NP0340112 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D-SDF for NP0340112 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

PDB for NP0340112 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D PDB for NP0340112 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

SMILES for NP0340112 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

INCHI for NP0340112 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

Structure for NP0340112 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)

3D Structure for NP0340112 (4-{3-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]-5-{2-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]ethenyl}-2,3-dihydro-1-benzofuran-2-yl}benzene-1,2-diol)