NP-MRD: Showing NP-Card for 5,7-Di-O-methylquercetin (NP0138327)

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Record Information

Version

1.0

Created at

2022-05-31 17:55:19 UTC

Updated at

2022-05-31 17:55:20 UTC

NP-MRD ID

NP0138327

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,7-Di-O-methylquercetin

Description

5,7-Di-O-methylquercetin belongs to the class of organic compounds known as flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position. It was first documented in 2002 (PMID: 11827573). Based on a literature review very few articles have been published on 5,7-Di-O-methylquercetin.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
   -4.0306    2.9967    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3802    1.7134    0.4049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    0.7553    0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7114   -0.5176   -0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7459   -1.4723   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0331   -2.7635   -0.9747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3346   -3.2458   -1.1648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4232   -1.1157   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3994   -1.9783   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -3.1660   -1.0377 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9441   -1.5859   -0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -2.5391   -0.7867 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -0.3100   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5302    0.2255    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6686    1.6198   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8792    2.2524    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145    1.5408    0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2222    2.2270    0.3763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9405    0.1952    0.5130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658   -0.5533    0.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6799   -0.4253    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1591    0.5164    0.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728    0.1513    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0649    1.1035    0.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9651    3.5081    1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5932    3.5449   -0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3117    2.9291    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7508   -0.7793   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6517   -2.9368   -2.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120   -2.8248   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3718   -4.3529   -1.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8088   -2.5243   -0.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    2.1992   -0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9496    3.3313   -0.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2921    3.2049    0.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720   -1.5421    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -1.4691    0.6555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7891    2.0869    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 22  1  0
 22 23  1  0
 23 24  2  0
 13 14  1  0
 14 21  2  0
 21 19  1  0
 19 20  1  0
 19 17  2  0
 17 18  1  0
 17 16  1  0
 16 15  2  0
 24  3  1  0
 15 14  1  0
 23  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  7 29  1  0
  7 30  1  0
  7 31  1  0
 12 32  1  0
 24 38  1  0
 21 37  1  0
 20 36  1  0
 18 35  1  0
 16 34  1  0
 15 33  1  0
M  END


  Mrv1652305312219552D          

 24 26  0  0  0  0            999 V2000
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 O   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
    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 O   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
    4.2868   -0.0000    0.0000 O   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
    2.8579   -1.6500    0.0000 O   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
    4.2868   -1.6500    0.0000 C   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
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   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
  5  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
  3 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138327

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-9-6-12(23-2)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3

> <INCHI_KEY>
FXGCMNIMMTVBFZ-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.292

> <EXACT_MASS>
330.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.71570871537277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3-hydroxy-5,7-dimethoxy-4H-chromen-4-one

> <JCHEM_LOGP>
1.798087576

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.774209476013336

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.321449435159705

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9259068852238324

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
85.8268

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dihydroxyphenyl)-3-hydroxy-5,7-dimethoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAY-22         0                                  
HETATM    1  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   16                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14    8   16                                                  
CONECT   16   15    3                                                       
CONECT   17   13   18   24                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   17                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₁₄O₇

Average Mass

330.2920 Da

Monoisotopic Mass

330.07395 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

13459-07-9

SMILES

COC1=CC(OC)=C2C(=O)C(O)=C(OC2=C1)C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C17H14O7/c1-22-9-6-12(23-2)14-13(7-9)24-17(16(21)15(14)20)8-3-4-10(18)11(19)5-8/h3-7,18-19,21H,1-2H3

InChI Key

FXGCMNIMMTVBFZ-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 flavonols. Flavonols are compounds that contain a flavone (2-phenyl-1-benzopyran-4-one) backbone carrying a hydroxyl group at the 3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavones

Direct Parent

Flavonols

Alternative Parents

Substituents

7-methoxyflavonoid-skeleton
3-hydroxyflavone
5-methoxyflavonoid-skeleton
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
Hydroxyflavonoid
Chromone
Benzopyran
1-benzopyran
Anisole
Catechol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous ester
Heteroaromatic compound
Ether
Organoheterocyclic compound
Oxacycle
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
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

24248

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

26034

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Baez DA, Vallejo GZ, Sanchez PC, Valle MB, Chilpa RR, Estrada MJ: Use of the SOS-chromotest spot assay as a screening system for detecting genotoxic compounds in crude plant extracts. Altern Lab Anim. 2002 Jan-Feb;30(1):87-92. [PubMed:11827573 ]

Showing NP-Card for 5,7-Di-O-methylquercetin (NP0138327)

MOL for NP0138327 (5,7-Di-O-methylquercetin)

3D MOL for NP0138327 (5,7-Di-O-methylquercetin)

3D SDF for NP0138327 (5,7-Di-O-methylquercetin)

3D-SDF for NP0138327 (5,7-Di-O-methylquercetin)

PDB for NP0138327 (5,7-Di-O-methylquercetin)

3D PDB for NP0138327 (5,7-Di-O-methylquercetin)

SMILES for NP0138327 (5,7-Di-O-methylquercetin)

INCHI for NP0138327 (5,7-Di-O-methylquercetin)

Structure for NP0138327 (5,7-Di-O-methylquercetin)

3D Structure for NP0138327 (5,7-Di-O-methylquercetin)