NP-MRD: Showing NP-Card for 4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran (NP0200582)

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Record Information

Version

2.0

Created at

2022-09-04 19:27:38 UTC

Updated at

2022-09-04 19:27:38 UTC

NP-MRD ID

NP0200582

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran

Description

4-{[5,7-Dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran belongs to the class of organic compounds known as 8-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 8-position. 4-{[5,7-Dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251513142D          

 51 56  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004251513142D          

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   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 46 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200582

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C2C(CC(OC2=C1CC=C(C)C)C1=CC=CC=C1)OC1CC(OC2=C(CC=C(C)C)C(OC)=CC(OC)=C12)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H50O7/c1-27(2)19-21-31-35(45-5)25-37(47-7)41-39(23-33(50-43(31)41)29-15-11-9-12-16-29)49-40-24-34(30-17-13-10-14-18-30)51-44-32(22-20-28(3)4)36(46-6)26-38(48-8)42(40)44/h9-20,25-26,33-34,39-40H,21-24H2,1-8H3

> <INCHI_KEY>
PKXHLBVZXRTVFA-UHFFFAOYSA-N

> <FORMULA>
C44H50O7

> <MOLECULAR_WEIGHT>
690.877

> <EXACT_MASS>
690.35565395

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
78.14896782712327

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran

> <ALOGPS_LOGP>
7.32

> <JCHEM_LOGP>
9.549486180333332

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8648314333931766

> <JCHEM_POLAR_SURFACE_AREA>
64.61000000000001

> <JCHEM_REFRACTIVITY>
203.20129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran

> <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  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   13                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   20                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   11   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26    9   27                                                       
CONECT   27   26   28   45                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   46                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   45                                                  
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   32   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39                                                            
CONECT   41   38   42                                                       
CONECT   42   41   43   45                                                  
CONECT   43   42   44                                                       
CONECT   44   43                                                            
CONECT   45   42   27   31                                                  
CONECT   46   29   47   51                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   46                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₅₀O₇

Average Mass

690.8770 Da

Monoisotopic Mass

690.35565 Da

IUPAC Name

4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran

Traditional Name

4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2H-1-benzopyran

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C2C(CC(OC2=C1CC=C(C)C)C1=CC=CC=C1)OC1CC(OC2=C(CC=C(C)C)C(OC)=CC(OC)=C12)C1=CC=CC=C1

InChI Identifier

InChI=1S/C44H50O7/c1-27(2)19-21-31-35(45-5)25-37(47-7)41-39(23-33(50-43(31)41)29-15-11-9-12-16-29)49-40-24-34(30-17-13-10-14-18-30)51-44-32(22-20-28(3)4)36(46-6)26-38(48-8)42(40)44/h9-20,25-26,33-34,39-40H,21-24H2,1-8H3

InChI Key

PKXHLBVZXRTVFA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-prenylated flavans. These are flavans that features a C5-isoprenoid substituent at the 8-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

8-prenylated flavans

Alternative Parents

Substituents

8-prenylated flavan
5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
1-benzopyran
Chromane
Benzopyran
Anisole
Phenol ether
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
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	7.32	ALOGPS
logP	9.55	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	64.61 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	203.2 m³·mol⁻¹	ChemAxon
Polarizability	78.15 Å³	ChemAxon
Number of Rings	6	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

101938022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran (NP0200582)

MOL for NP0200582 (4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran)

3D MOL for NP0200582 (4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran)

3D SDF for NP0200582 (4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran)

3D-SDF for NP0200582 (4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran)

PDB for NP0200582 (4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran)

3D PDB for NP0200582 (4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran)

SMILES for NP0200582 (4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran)

INCHI for NP0200582 (4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran)

Structure for NP0200582 (4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran)

3D Structure for NP0200582 (4-{[5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran-4-yl]oxy}-5,7-dimethoxy-8-(3-methylbut-2-en-1-yl)-2-phenyl-3,4-dihydro-2h-1-benzopyran)