NP-MRD: Showing NP-Card for 7-{[3-(2h-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one (NP0295571)

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Record Information

Version

2.0

Created at

2022-09-10 04:37:16 UTC

Updated at

2022-09-10 04:37:16 UTC

NP-MRD ID

NP0295571

Secondary Accession Numbers

None

Natural Product Identification

Common Name

7-{[3-(2h-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one

Description

7-{[3-(2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-3-(4-methoxyphenyl)-4H-chromen-4-one belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone. 7-{[3-(2h-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one is found in Andira surinamensis. Based on a literature review very few articles have been published on 7-{[3-(2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-3-(4-methoxyphenyl)-4H-chromen-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206372D          

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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 17 32  1  0  0  0  0
 32 33  2  0  0  0  0
 14 33  1  0  0  0  0
 12 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 10 36  1  0  0  0  0
 36 37  1  0  0  0  0
  7 37  1  0  0  0  0
 37 38  2  0  0  0  0
  6 39  1  0  0  0  0
 39 40  2  0  0  0  0
  3 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295571

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1)C1=COC2=CC(OC3=CC=C4C(=O)C(=COC4=C3)C3=CC=C4OCOC4=C3)=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H20O8/c1-35-20-5-2-18(3-6-20)25-15-36-28-13-21(7-9-23(28)31(25)33)40-22-8-10-24-29(14-22)37-16-26(32(24)34)19-4-11-27-30(12-19)39-17-38-27/h2-16H,17H2,1H3

> <INCHI_KEY>
RDMNKOJAMVENPJ-UHFFFAOYSA-N

> <FORMULA>
C32H20O8

> <MOLECULAR_WEIGHT>
532.504

> <EXACT_MASS>
532.115817604

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
55.71057445782577

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-{[3-(2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-3-(4-methoxyphenyl)-4H-chromen-4-one

> <JCHEM_LOGP>
5.6677402783333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6375069293137465

> <JCHEM_POLAR_SURFACE_AREA>
89.52000000000001

> <JCHEM_REFRACTIVITY>
143.8933

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
7-{[3-(2H-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      16.004   0.000   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      17.338  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.339  -3.080   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      22.673  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      22.673  -5.390   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      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      24.326  -9.206   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      25.858  -9.367   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      26.484  -7.960   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      18.672  -4.620   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      18.672  -3.080   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.337  -3.080   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669  -4.620   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   40                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   39                                                  
CONECT    7    6    8   37                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   36                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   34                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   33                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   32                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   30                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25   21                                                       
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30   20   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   17   33                                                  
CONECT   33   32   14                                                       
CONECT   34   12   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   10   37                                                  
CONECT   37   36    7   38                                                  
CONECT   38   37                                                            
CONECT   39    6   40                                                       
CONECT   40   39    3                                                       
MASTER        0    0    0    0    0    0    0    0   40    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₂₀O₈

Average Mass

532.5040 Da

Monoisotopic Mass

532.11582 Da

IUPAC Name

7-{[3-(2H-1,3-benzodioxol-5-yl)-4-oxo-4H-chromen-7-yl]oxy}-3-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

7-{[3-(2H-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=COC2=CC(OC3=CC=C4C(=O)C(=COC4=C3)C3=CC=C4OCOC4=C3)=CC=C2C1=O

InChI Identifier

InChI=1S/C32H20O8/c1-35-20-5-2-18(3-6-20)25-15-36-28-13-21(7-9-23(28)31(25)33)40-22-8-10-24-29(14-22)37-16-26(32(24)34)19-4-11-27-30(12-19)39-17-38-27/h2-16H,17H2,1H3

InChI Key

RDMNKOJAMVENPJ-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
Andira surinamensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylisoflavones. These are isoflavones with methoxy groups attached to the C4' atom of the isoflavone backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

4'-O-methylisoflavones

Alternative Parents

Substituents

4p-o-methylisoflavone
Isoflavone
Chromone
Diaryl ether
Benzopyran
1-benzopyran
Benzodioxole
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Pyranone
Alkyl aryl ether
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Oxacycle
Ether
Acetal
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
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	5.67	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.52 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	143.89 m³·mol⁻¹	ChemAxon
Polarizability	55.71 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

28284842

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163042234

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-(2h-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one (NP0295571)

MOL for NP0295571 (7-{[3-(2h-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one)

3D MOL for NP0295571 (7-{[3-(2h-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one)

3D SDF for NP0295571 (7-{[3-(2h-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one)

3D-SDF for NP0295571 (7-{[3-(2h-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one)

PDB for NP0295571 (7-{[3-(2h-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one)

3D PDB for NP0295571 (7-{[3-(2h-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one)

SMILES for NP0295571 (7-{[3-(2h-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one)

INCHI for NP0295571 (7-{[3-(2h-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one)

Structure for NP0295571 (7-{[3-(2h-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one)

3D Structure for NP0295571 (7-{[3-(2h-1,3-benzodioxol-5-yl)-4-oxochromen-7-yl]oxy}-3-(4-methoxyphenyl)chromen-4-one)