NP-MRD: Showing NP-Card for 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol (NP0340111)

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Record Information

Version

2.0

Created at

2024-09-12 01:34:54 UTC

Updated at

2024-09-12 01:34:54 UTC

NP-MRD ID

NP0340111

Secondary Accession Numbers

None

Natural Product Identification

Common Name

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

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05272304072D          

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M  END


  Mrv2104 05272304072D          

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 59 38  1  0  0  0  0
 60 39  1  0  0  0  0
 61 40  1  0  0  0  0
 62 44  1  0  0  0  0
 63 53  1  0  0  0  0
 64 45  1  0  0  0  0
 64 56  1  0  0  0  0
 65 46  1  0  0  0  0
 65 54  1  0  0  0  0
 66 47  1  0  0  0  0
 66 55  1  0  0  0  0
 67 14  1  0  0  0  0
 68 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0340111

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C(=C([H])C1=C2C(C(OC2=CC(O)=C1O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=CC=C2)C2=CC(O)=CC=C2)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C56H42O10/c57-36-18-16-33(17-19-36)55-49(35-24-38(59)26-39(60)25-35)51-41(53(63)44(62)29-47(51)66-55)20-14-30-15-21-45-42(22-30)50(56(64-45)32-10-5-2-6-11-32)43-27-40(61)28-46-52(43)48(34-12-7-13-37(58)23-34)54(65-46)31-8-3-1-4-9-31/h1-29,48-50,54-63H/b20-14-

> <INCHI_KEY>
AQVZAGJIDKQXLL-ZHZULCJRNA-N

> <FORMULA>
C56H42O10

> <MOLECULAR_WEIGHT>
874.942

> <EXACT_MASS>
874.277797552

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
91.2701001082876

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
11.683832280666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
11

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.06203853972103

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.624302312389355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8902563385215

> <JCHEM_POLAR_SURFACE_AREA>
169.29999999999998

> <JCHEM_REFRACTIVITY>
251.2457000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,5-dihydroxyphenyl)-4-[(1Z)-2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-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                                  
HETATM    1  C   UNK     0       3.546  -1.835   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.509   0.723   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.316  -3.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.316  -0.501   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.189   2.229   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.365  -0.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.150   3.485   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.856  -3.168   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.856  -0.501   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.724   2.705   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.900   0.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.626   2.020   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.643   3.805   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.572   3.842   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.562   4.439   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.591   9.318   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.018   8.763   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.271  10.824   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.338  10.270   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.117   4.554   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.069   4.759   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.117   1.830   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.089   1.196   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.508   8.465   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.841   6.155   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.175   8.465   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.203  -1.065   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.869  -3.375   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.031   2.838   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.087   2.975   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.626  -1.835   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.580   1.675   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.447   8.287   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.595   0.876   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.508   6.925   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.807  11.300   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.613   2.661   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.841   9.235   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.175   6.925   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.203  -2.605   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.043   3.479   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.623   2.150   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.869  -0.295   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.061   1.694   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      11.099   3.615   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.536  -2.605   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.507   4.303   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.071  -0.589   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.174   6.155   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      11.869   1.245   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.013   4.623   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      10.536  -1.065   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       3.568   2.014   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.166  -1.835   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       1.767   6.781   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.115   2.150   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.414  12.853   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       4.879   2.355   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       6.389  10.772   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       8.664   7.666   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0      14.167  -3.913   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.584   0.940   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       2.639   0.538   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      12.639   3.615   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       9.071  -3.081   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.737   5.637   0.000  0.00  0.00           O+0
HETATM   67  H   UNK     0       6.945   5.336   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       3.850   5.429   0.000  0.00  0.00           H+0
CONECT    1    3    4                                                       
CONECT    2    5    6                                                       
CONECT    3    1    8                                                       
CONECT    4    1    9                                                       
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7   12   13                                                       
CONECT    8    3   31                                                       
CONECT    9    4   31                                                       
CONECT   10    5   32                                                       
CONECT   11    6   32                                                       
CONECT   12    7   34                                                       
CONECT   13    7   37                                                       
CONECT   14   20   30   67                                                  
CONECT   15   21   30                                                       
CONECT   16   18   33                                                       
CONECT   17   19   33                                                       
CONECT   18   16   36                                                       
CONECT   19   17   36                                                       
CONECT   20   14   41   68                                                  
CONECT   21   15   45                                                       
CONECT   22   30   42                                                       
CONECT   23   34   37                                                       
CONECT   24   35   38                                                       
CONECT   25   35   39                                                       
CONECT   26   38   39                                                       
CONECT   27   40   43                                                       
CONECT   28   40   46                                                       
CONECT   29   44   47                                                       
CONECT   30   14   15   22                                                  
CONECT   31    8    9   54                                                  
CONECT   32   10   11   56                                                  
CONECT   33   16   17   55                                                  
CONECT   34   12   23   48                                                  
CONECT   35   24   25   49                                                  
CONECT   36   18   19   57                                                  
CONECT   37   13   23   58                                                  
CONECT   38   24   26   59                                                  
CONECT   39   25   26   60                                                  
CONECT   40   27   28   61                                                  
CONECT   41   20   51   53                                                  
CONECT   42   22   45   50                                                  
CONECT   43   27   50   52                                                  
CONECT   44   29   53   62                                                  
CONECT   45   21   42   64                                                  
CONECT   46   28   52   65                                                  
CONECT   47   29   51   66                                                  
CONECT   48   34   52   54                                                  
CONECT   49   35   51   55                                                  
CONECT   50   42   43   56                                                  
CONECT   51   41   47   49                                                  
CONECT   52   43   46   48                                                  
CONECT   53   41   44   63                                                  
CONECT   54   31   48   65                                                  
CONECT   55   33   49   66                                                  
CONECT   56   32   50   64                                                  
CONECT   57   36                                                            
CONECT   58   37                                                            
CONECT   59   38                                                            
CONECT   60   39                                                            
CONECT   61   40                                                            
CONECT   62   44                                                            
CONECT   63   53                                                            
CONECT   64   45   56                                                       
CONECT   65   46   54                                                       
CONECT   66   47   55                                                       
CONECT   67   14                                                            
CONECT   68   20                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₆H₄₂O₁₀

Average Mass

874.9420 Da

Monoisotopic Mass

874.27780 Da

IUPAC Name

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

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]C(=C([H])C1=C2C(C(OC2=CC(O)=C1O)C1=CC=C(O)C=C1)C1=CC(O)=CC(O)=C1)C1=CC2=C(OC(C2C2=C3C(C(OC3=CC(O)=C2)C2=CC=CC=C2)C2=CC(O)=CC=C2)C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1/C56H42O10/c57-36-18-16-33(17-19-36)55-49(35-24-38(59)26-39(60)25-35)51-41(53(63)44(62)29-47(51)66-55)20-14-30-15-21-45-42(22-30)50(56(64-45)32-10-5-2-6-11-32)43-27-40(61)28-46-52(43)48(34-12-7-13-37(58)23-34)54(65-46)31-8-3-1-4-9-31/h1-29,48-50,54-63H/b20-14-

InChI Key

AQVZAGJIDKQXLL-ZHZULCJRNA-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	11.68	ChemAxon
pKa (Strongest Acidic)	8.62	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	169.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	251.25 m³·mol⁻¹	ChemAxon
Polarizability	91.27 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 3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol (NP0340111)

MOL for NP0340111 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

3D MOL for NP0340111 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

3D SDF for NP0340111 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

3D-SDF for NP0340111 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

PDB for NP0340111 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

3D PDB for NP0340111 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

SMILES for NP0340111 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

INCHI for NP0340111 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

Structure for NP0340111 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)

3D Structure for NP0340111 (3-(3,5-dihydroxyphenyl)-4-(2-{3-[6-hydroxy-3-(3-hydroxyphenyl)-2-phenyl-2,3-dihydro-1-benzofuran-4-yl]-2-phenyl-2,3-dihydro-1-benzofuran-5-yl}ethenyl)-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5,6-diol)