NP-MRD: Showing NP-Card for 3,3'-Dimethylquercetin (NP0052917)

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Record Information

Version

2.0

Created at

2022-04-27 23:47:59 UTC

Updated at

2022-04-27 23:47:59 UTC

NP-MRD ID

NP0052917

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,3'-Dimethylquercetin

Description

Quercetin 3,3'-dimethyl ether, also known as 3,3'-di-O-methylquercetin, belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone. Thus, quercetin 3,3'-dimethyl ether is considered to be a flavonoid lipid molecule. 3,3'-Dimethylquercetin is found in Acacia neovernicosa, Ageratina havanensis, Ajania fruticulosa , Anarthria scabra, Astragalus alopecurus, Balsamorhiza hookeri, Barosma crenulata, Calceolaria spp., Centipeda minima , Chiliadenus montanus, Chrysothamnus humilis, Chrysothamnus viscidiflorus, Cleome amblyocarpa, Cleome amplyocarpa, Cotoneaster microphylla, Cyperus alopecuroides, Eremosis triflosculosa, Erythranthe lewisii, Eucryphia lucida, Fouquieria splendens, Geraea viscida, Glycyrrhiza uralensis , Grindelia camporum, Grindelia hirsutula, Halimodendron halodendron, Heliotropium sinuatum, Heliotropium stenophyllum, Larrea cuneifolia, Larrea divaricata , Larrea tridentata , Wollastonia biflora, Melicope coodeana , Mimulus lewisii, Mirabilis viscosa, Muntingia calabura, Nothofagus menziesii, Nothofagus nervosa, Pluchea sericea, Polanisia trachysperma, Prosopis fiebrigii, Prosopis hassleri, Rhaponticum carthamoides , Rubus phoenicolasius , Salvia pedicellata, Vachellia vernicosa, Chiliadenus iphionoides, Veratrum dahuricum, Viscum album , Viscum cruciatum and Xanthocephalum gymnospermoides. Quercetin 3,3'-dimethyl ether is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.4243   -2.9233    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   -1.8249    0.6370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138   -0.7227    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -0.6076    0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    0.5179   -0.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470    0.5548   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398   -0.6160   -0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9115   -0.8133   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4435   -2.0665    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8093   -2.2463    0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -3.5235    0.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6189   -1.1633   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111    0.0888   -0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    1.1775   -0.5066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7409    0.2881   -0.3244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904    1.5170   -0.5917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    2.5108   -0.8032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7947    1.6736   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2599    2.9020   -0.8876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    3.8654    0.1352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2155    1.5033   -0.9224 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    1.3968   -0.9351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2129    0.2762   -0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5995    0.1807   -0.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2062   -3.7086    1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9215   -2.6991    2.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6986   -3.3947    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4797   -1.4127    0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613   -2.8870    0.3577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4476   -3.7349    1.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6840   -1.3124    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9365    1.0213   -0.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314    4.5663    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9462    4.3943   -0.0432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852    3.2836    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    2.3886   -1.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2097    2.1990   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112   -0.6491   -0.0341 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 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
  5  6  1  0
  6 18  2  0
 18 19  1  0
 19 20  1  0
 18 16  1  0
 16 17  2  0
 16 15  1  0
 15 13  2  0
 13 14  1  0
 13 12  1  0
 12 10  2  0
 10 11  1  0
 10  9  1  0
  9  8  2  0
  8  7  1  0
 23  3  1  0
  7  6  1  0
  8 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
 21 36  1  0
 22 37  1  0
 24 38  1  0
 20 33  1  0
 20 34  1  0
 20 35  1  0
 14 32  1  0
 12 31  1  0
 11 30  1  0
  9 29  1  0
M  END


  Mrv1533004251511102D          

 24 26  0  0  0  0            999 V2000
    0.0000   -2.4750    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 O   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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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 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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052917

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(=CC=C1O)C1=C(OC)C(=O)C2=C(O)C=C(O)C=C2O1

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

> <INCHI_KEY>
FMEHGPQTMOPUGM-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.292

> <EXACT_MASS>
330.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.4910038113124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.4150209093333332

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.939508378505399

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.379953584760251

> <JCHEM_PKA_STRONGEST_BASIC>
-4.58495374771361

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
86.09570000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quercetin 3,3'-dimethyl ether

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       0.000  -4.620   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  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   13                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13    3   15                                                  
CONECT   15   14                                                            
CONECT   16    4   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   21   16                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   52    0
END

View in JSmol

Synonyms

Value	Source
3,3'-Di-O-methylquercetin	MeSH
3,3'-Dimethoxyquercetin	MeSH
Quercetin 3,3'-dimethyl ether	MetaCyc

Chemical Formula

C₁₇H₁₄O₇

Average Mass

330.2920 Da

Monoisotopic Mass

330.07395 Da

IUPAC Name

5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-methoxy-4H-chromen-4-one

Traditional Name

quercetin 3,3'-dimethyl ether

CAS Registry Number

Not Available

SMILES

COC1=CC(=CC=C1O)C1=C(OC)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

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

InChI Key

FMEHGPQTMOPUGM-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Acacia neovernicosa	Plant	KNApSAcK
Ageratina havanensis	Plant	KNApSAcK
Ajania fruticulosa	Plant	KNApSAcK
Anarthria scabra	Plant	KNApSAcK
Astragalus alopecurus	Plant	KNApSAcK
Balsamorhiza hookeri	LOTUS Database	35616633
Barosma crenulata	Plant	KNApSAcK
Calceolaria spp.	Plant	KNApSAcK
Centipeda minima	Plant	KNApSAcK
Chiliadenus montanus	LOTUS Database	35616633
Chrysothamnus humilis	Plant	KNApSAcK
Chrysothamnus viscidiflorus	Plant	KNApSAcK
Cleome amblyocarpa	LOTUS Database	35616633
Cleome amplyocarpa	Plant	KNApSAcK
Cotoneaster microphylla	Plant	KNApSAcK
Cyperus alopecuroides	Plant	KNApSAcK
Eremosis triflosculosa	LOTUS Database	35616633
Erythranthe lewisii	LOTUS Database	35616633
Eucryphia lucida	Plant	KNApSAcK
Fouquieria splendens	Plant	KNApSAcK
Geraea viscida	LOTUS Database	35616633
Glycyrrhiza uralensis	Plant	KNApSAcK
Grindelia camporum	LOTUS Database	35616633
Grindelia hirsutula	LOTUS Database	35616633
Halimodendron halodendron	LOTUS Database	35616633
Heliotropium sinuatum	Plant	KNApSAcK
Heliotropium stenophyllum	Plant	KNApSAcK
Larrea cuneifolia	LOTUS Database	35616633
Larrea divaricata	Plant	KNApSAcK
Larrea tridentata	Plant	KNApSAcK
Melanthera biflora	LOTUS Database	35616633
Melicope coodeana	Plant	KNApSAcK
Mimulus lewisii	Plant	KNApSAcK
Mirabilis viscosa	Plant	KNApSAcK
Muntingia calabura	LOTUS Database	35616633
Nothofagus menziesii	Plant	KNApSAcK
Nothofagus nervosa	Plant	KNApSAcK
Pluchea sericea	Plant	KNApSAcK
Polanisia trachysperma	LOTUS Database	35616633
Prosopis fiebrigii	Plant	KNApSAcK
Prosopis hassleri	Plant	KNApSAcK
Rhaponticum carthamoides	Plant	KNApSAcK
Rubus phoenicolasius	Plant	KNApSAcK
Salvia pedicellata	Plant	KNApSAcK
Vachellia vernicosa	LOTUS Database	35616633
Varthemia iphionoides	LOTUS Database	35616633
Veratrum dahuricum	LOTUS Database	35616633
Viscum album	Plant	KNApSAcK
Viscum cruciatum	Plant	KNApSAcK
Xanthocephalum gymnospermoides	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C3 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

3-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
3-methoxychromone
Chromone
Methoxyphenol
Benzopyran
1-benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Phenol
Pyranone
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Benzenoid
Pyran
Vinylogous acid
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

Flavones and Flavonols (LMPK12112752 )

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	3	ALOGPS
logP	2.42	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.1 m³·mol⁻¹	ChemAxon
Polarizability	32.49 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

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

5316900

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3,3'-Dimethylquercetin (NP0052917)

MOL for NP0052917 (3,3'-Dimethylquercetin)

3D MOL for NP0052917 (3,3'-Dimethylquercetin)

3D SDF for NP0052917 (3,3'-Dimethylquercetin)

3D-SDF for NP0052917 (3,3'-Dimethylquercetin)

PDB for NP0052917 (3,3'-Dimethylquercetin)

3D PDB for NP0052917 (3,3'-Dimethylquercetin)

SMILES for NP0052917 (3,3'-Dimethylquercetin)

INCHI for NP0052917 (3,3'-Dimethylquercetin)

Structure for NP0052917 (3,3'-Dimethylquercetin)

3D Structure for NP0052917 (3,3'-Dimethylquercetin)