NP-MRD: Showing NP-Card for 6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one (NP0200498)

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Record Information

Version

2.0

Created at

2022-09-04 19:21:24 UTC

Updated at

2022-09-04 19:21:24 UTC

NP-MRD ID

NP0200498

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one

Description

6-[4-(5,7-Dimethoxy-4-oxo-4H-chromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. 6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one is found in Taiwania cryptomerioides. 6-[4-(5,7-Dimethoxy-4-oxo-4H-chromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171510012D          

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M  END

     RDKit          3D

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  Mrv1533004171510012D          

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   15.0039   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  2  0  0  0  0
 29 38  1  0  0  0  0
 38 39  1  0  0  0  0
 25 39  1  0  0  0  0
 17 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  2  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
  9 45  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC3=CC=C(C=C3)C3=CC(=O)C4=C(OC)C=C(OC)C=C4O3)=C(OC)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H28O10/c1-38-21-10-6-19(7-11-21)27-17-25(37)33-30(45-27)18-31(41-4)34(35(33)42-5)43-22-12-8-20(9-13-22)26-16-24(36)32-28(40-3)14-23(39-2)15-29(32)44-26/h6-18H,1-5H3

> <INCHI_KEY>
XROHGCOOASGHPU-UHFFFAOYSA-N

> <FORMULA>
C35H28O10

> <MOLECULAR_WEIGHT>
608.599

> <EXACT_MASS>
608.168247102

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
64.42801537705817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[4-(5,7-dimethoxy-4-oxo-4H-chromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
5.16

> <JCHEM_LOGP>
4.673455236000001

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.727286325927096

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.122706302449078

> <JCHEM_PKA_STRONGEST_BASIC>
-3.634095589995392

> <JCHEM_POLAR_SURFACE_AREA>
107.98000000000002

> <JCHEM_REFRACTIVITY>
166.44119999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      16.004  -3.080   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      17.338  -0.770   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      20.005  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      22.673  -2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.006  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.007  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      29.341  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      30.675  -6.930   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      30.675  -5.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      29.341  -9.240   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.007 -10.010   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      28.007 -11.550   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      26.674  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      25.340  -6.930   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      20.005  -5.390   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      14.670  -5.390   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   45                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   44                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   40                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22   26   39                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   38                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   32                                                       
CONECT   32   31                                                            
CONECT   33   30   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38                                                       
CONECT   38   37   29   39                                                  
CONECT   39   38   25                                                       
CONECT   40   17   41   43                                                  
CONECT   41   40   42                                                       
CONECT   42   41                                                            
CONECT   43   40   44                                                       
CONECT   44   43   13   45                                                  
CONECT   45   44    9                                                       
MASTER        0    0    0    0    0    0    0    0   45    0  100    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₂₈O₁₀

Average Mass

608.5990 Da

Monoisotopic Mass

608.16825 Da

IUPAC Name

6-[4-(5,7-dimethoxy-4-oxo-4H-chromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(OC)C(OC3=CC=C(C=C3)C3=CC(=O)C4=C(OC)C=C(OC)C=C4O3)=C(OC)C=C2O1

InChI Identifier

InChI=1S/C35H28O10/c1-38-21-10-6-19(7-11-21)27-17-25(37)33-30(45-27)18-31(41-4)34(35(33)42-5)43-22-12-8-20(9-13-22)26-16-24(36)32-28(40-3)14-23(39-2)15-29(32)44-26/h6-18H,1-5H3

InChI Key

XROHGCOOASGHPU-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
Taiwania cryptomerioides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
Flavone
Chromone
Diaryl ether
Benzopyran
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous ester
Heteroaromatic compound
Organoheterocyclic compound
Oxacycle
Ether
Organic oxide
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	5.16	ALOGPS
logP	4.67	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	15.12	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	107.98 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	166.44 m³·mol⁻¹	ChemAxon
Polarizability	64.43 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	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

13917582

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one (NP0200498)

MOL for NP0200498 (6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one)

3D MOL for NP0200498 (6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one)

3D SDF for NP0200498 (6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one)

3D-SDF for NP0200498 (6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one)

PDB for NP0200498 (6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one)

3D PDB for NP0200498 (6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one)

SMILES for NP0200498 (6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one)

INCHI for NP0200498 (6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one)

Structure for NP0200498 (6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one)

3D Structure for NP0200498 (6-[4-(5,7-dimethoxy-4-oxochromen-2-yl)phenoxy]-5,7-dimethoxy-2-(4-methoxyphenyl)chromen-4-one)