NP-MRD: Showing NP-Card for 7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid (NP0309072)

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Record Information

Version

1.0

Created at

2022-09-11 03:23:03 UTC

Updated at

2022-09-11 03:23:03 UTC

NP-MRD ID

NP0309072

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

Description

7-{3-[1-Carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety. 7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid is found in Clinopodium chinense. 7-{3-[1-Carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171500542D          

 41 44  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1533004171500542D          

 41 44  0  0  0  0            999 V2000
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   -2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -6.6000    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 26 34  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
  5 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0309072

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(CC(OC(=O)C=CC2=CC=C3OC(C(OC3=C2)C(O)=O)C2=CC=C(O)C(OC)=C2)C(O)=O)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H26O12/c1-37-21-12-16(3-7-18(21)30)13-24(28(33)34)39-25(32)10-5-15-4-9-20-23(11-15)41-27(29(35)36)26(40-20)17-6-8-19(31)22(14-17)38-2/h3-12,14,24,26-27,30-31H,13H2,1-2H3,(H,33,34)(H,35,36)

> <INCHI_KEY>
ZMVVNRHMWPOVBT-UHFFFAOYSA-N

> <FORMULA>
C29H26O12

> <MOLECULAR_WEIGHT>
566.515

> <EXACT_MASS>
566.142426277

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
55.79053165207447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

> <ALOGPS_LOGP>
4.32

> <JCHEM_LOGP>
4.283226701666667

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4101489217366647

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.78940683400096

> <JCHEM_PKA_STRONGEST_BASIC>
-4.592003183354634

> <JCHEM_POLAR_SURFACE_AREA>
178.28

> <JCHEM_REFRACTIVITY>
140.98479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

> <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      -9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.003   2.310   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -8.002 -12.320   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   38                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   35                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16   22                                                  
CONECT   22   21   13                                                       
CONECT   23   19   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   18   27   34                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   26                                                       
CONECT   35    7   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38    5   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39    3   41                                                  
CONECT   41   40                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   88    0
END

View in JSmol

Synonyms

Value	Source
7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate	Generator

Chemical Formula

C₂₉H₂₆O₁₂

Average Mass

566.5150 Da

Monoisotopic Mass

566.14243 Da

IUPAC Name

7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

Traditional Name

7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

COC1=CC(CC(OC(=O)C=CC2=CC=C3OC(C(OC3=C2)C(O)=O)C2=CC=C(O)C(OC)=C2)C(O)=O)=CC=C1O

InChI Identifier

InChI=1S/C29H26O12/c1-37-21-12-16(3-7-18(21)30)13-24(28(33)34)39-25(32)10-5-15-4-9-20-23(11-15)41-27(29(35)36)26(40-20)17-6-8-19(31)22(14-17)38-2/h3-12,14,24,26-27,30-31H,13H2,1-2H3,(H,33,34)(H,35,36)

InChI Key

ZMVVNRHMWPOVBT-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
Clinopodium chinense	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylbenzo-1,4-dioxanes. These are benzo-1,3-dioxanes having a phenyl group attached to the 1,4-dioxane moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxanes

Sub Class

Phenylbenzodioxanes

Direct Parent

Phenylbenzo-1,4-dioxanes

Alternative Parents

Substituents

2-phenylbenzo-1,4-dioxane
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
3-phenylpropanoic-acid
Methoxyphenol
Benzo-1,4-dioxane
Tricarboxylic acid or derivatives
Anisole
Phenol ether
Styrene
Phenoxy compound
Methoxybenzene
Fatty acid ester
Alkyl aryl ether
Phenol
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Para-dioxin
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Ether
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxygen 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	4.32	ALOGPS
logP	4.28	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.79	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	178.28 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	140.98 m³·mol⁻¹	ChemAxon
Polarizability	55.79 Å³	ChemAxon
Number of Rings	4	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

74976063

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid (NP0309072)

MOL for NP0309072 (7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid)

3D MOL for NP0309072 (7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid)

3D SDF for NP0309072 (7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid)

3D-SDF for NP0309072 (7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid)

PDB for NP0309072 (7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid)

3D PDB for NP0309072 (7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid)

SMILES for NP0309072 (7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid)

INCHI for NP0309072 (7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid)

Structure for NP0309072 (7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid)

3D Structure for NP0309072 (7-{3-[1-carboxy-2-(4-hydroxy-3-methoxyphenyl)ethoxy]-3-oxoprop-1-en-1-yl}-3-(4-hydroxy-3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylic acid)