NP-MRD: Showing NP-Card for 2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one (NP0256491)

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Record Information

Version

2.0

Created at

2022-09-07 21:20:23 UTC

Updated at

2022-09-07 21:20:23 UTC

NP-MRD ID

NP0256491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one

Description

2-(3,4-Dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one belongs to the class of organic compounds known as 7-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C7 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one. 2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one is found in Semecarpus anacardium. Based on a literature review very few articles have been published on 2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072223202D          

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M  END

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M  END


  Mrv1652309072223202D          

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    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    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
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 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
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  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
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  2  0  0  0  0
 28 37  1  0  0  0  0
 27 38  1  0  0  0  0
 38 39  1  0  0  0  0
 24 39  1  0  0  0  0
 39 40  2  0  0  0  0
 18 41  2  0  0  0  0
 12 41  1  0  0  0  0
 11 42  1  0  0  0  0
  6 42  1  0  0  0  0
 42 43  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0256491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C2C(=O)C(COC2=C1)C1=CC=C(OC)C(=C1)C1=C(O)C=CC2=C1OC(CC2=O)C1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C34H30O9/c1-38-20-7-8-22-30(15-20)42-17-24(33(22)37)18-5-11-27(39-2)23(13-18)32-25(35)10-9-21-26(36)16-29(43-34(21)32)19-6-12-28(40-3)31(14-19)41-4/h5-15,24,29,35H,16-17H2,1-4H3

> <INCHI_KEY>
OLXBZSNKHRWPMQ-UHFFFAOYSA-N

> <FORMULA>
C34H30O9

> <MOLECULAR_WEIGHT>
582.605

> <EXACT_MASS>
582.188982546

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
60.16405217179147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl)phenyl]-3,4-dihydro-2H-1-benzopyran-4-one

> <JCHEM_LOGP>
4.823887256

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.954865689409587

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.491015111223066

> <JCHEM_PKA_STRONGEST_BASIC>
-4.179977506120555

> <JCHEM_POLAR_SURFACE_AREA>
109.75

> <JCHEM_REFRACTIVITY>
157.9928

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -10.669   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.335  -0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.001   2.310   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   42                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   42                                                  
CONECT   12   11   13   41                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   41                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   39                                                  
CONECT   25   24   19   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   38                                                  
CONECT   28   27   29   37                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   31   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   28                                                       
CONECT   38   27   39                                                       
CONECT   39   38   24   40                                                  
CONECT   40   39                                                            
CONECT   41   18   12                                                       
CONECT   42   11    6   43                                                  
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₃₀O₉

Average Mass

582.6050 Da

Monoisotopic Mass

582.18898 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC1=CC=C2C(=O)C(COC2=C1)C1=CC=C(OC)C(=C1)C1=C(O)C=CC2=C1OC(CC2=O)C1=CC=C(OC)C(OC)=C1

InChI Identifier

InChI=1S/C34H30O9/c1-38-20-7-8-22-30(15-20)42-17-24(33(22)37)18-5-11-27(39-2)23(13-18)32-25(35)10-9-21-26(36)16-29(43-34(21)32)19-6-12-28(40-3)31(14-19)41-4/h5-15,24,29,35H,16-17H2,1-4H3

InChI Key

OLXBZSNKHRWPMQ-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
Semecarpus anacardium	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated isoflavonoids. These are isoflavonoids with methoxy groups attached to the C7 atom of the isoflavonoid backbone. Isoflavonoids are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

O-methylated isoflavonoids

Direct Parent

7-O-methylated isoflavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
4p-methoxyisoflavonoid
7-methoxyisoflavonoid-skeleton
7-hydroxyflavonoid
Flavanone
Hydroxyflavonoid
Isoflavanol
Isoflavanone
Flavan
Isoflavan
Chromone
Chromane
Benzopyran
O-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Phenol ether
Anisole
Phenoxy compound
Methoxybenzene
Aryl alkyl ketone
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Ketone
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organic oxide
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

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

162962535

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one (NP0256491)

MOL for NP0256491 (2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one)

3D MOL for NP0256491 (2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one)

3D SDF for NP0256491 (2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one)

3D-SDF for NP0256491 (2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one)

PDB for NP0256491 (2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one)

3D PDB for NP0256491 (2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one)

SMILES for NP0256491 (2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one)

INCHI for NP0256491 (2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one)

Structure for NP0256491 (2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one)

3D Structure for NP0256491 (2-(3,4-dimethoxyphenyl)-7-hydroxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydro-1-benzopyran-3-yl)phenyl]-2,3-dihydro-1-benzopyran-4-one)