NP-MRD: Showing NP-Card for Quercetagetin 7,3',4'-trimethyl ether (NP0052963)

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Record Information

Version

2.0

Created at

2022-04-27 23:49:22 UTC

Updated at

2022-04-27 23:49:22 UTC

NP-MRD ID

NP0052963

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Quercetagetin 7,3',4'-trimethyl ether

Description

3,5,6-Trihydroxy-3',4',7-trimethoxyflavone, also known as quercetagetin 7,3',4'-trimethyl ether or thtmof, 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. Thus, 3,5,6-trihydroxy-3',4',7-trimethoxyflavone is considered to be a flavonoid lipid molecule. 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Outside of the human body, 3,5,6-Trihydroxy-3',4',7-trimethoxyflavone has been detected, but not quantified in, citrus. Quercetagetin 7,3',4'-trimethyl ether is found in Citrus medica . This could make 3,5,6-trihydroxy-3',4',7-trimethoxyflavone a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv0541 05061311462D          

 26 28  0  0  0  0            999 V2000
    5.0013    2.0625    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
   -2.1434   -0.4125    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 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
    0.0000    0.0000    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
    4.2868    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
    0.7145   -0.4125    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
    0.7145   -1.2375    0.0000 C   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
    0.0000   -1.6500    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
    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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
    2.8579   -1.6500    0.0000 O   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
    3.5724    2.0625    0.0000 O   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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  9  1  0  0  0  0
 24  2  1  0  0  0  0
 24 10  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
M  END

     RDKit          3D

 42 44  0  0  0  0  0  0  0  0999 V2000
   -5.3702    3.1375    0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2281    1.7492    0.1225 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9890    1.1582    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8368    1.8976    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5840    1.3469    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613   -0.0389   -0.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0941   -0.5352   -0.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    0.3122   -0.0638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1783   -0.0121   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1892    0.9342   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    0.6134   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176    1.6045   -0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0946    2.9525   -0.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827   -0.7074   -0.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434   -1.0606   -0.2310 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8806   -1.6968   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3033   -2.9698   -0.2877 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5472   -1.3535   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5331   -2.2773   -0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7569   -3.4916   -0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1859   -1.8668   -0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7832   -2.8727   -0.1871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949   -0.7791   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8750   -0.2035    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0055   -1.0162   -0.0169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8285   -2.4170   -0.0887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4313    3.3794   -0.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7038    3.6159   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031    3.4826    1.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8753    2.9986    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916    1.9964    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9283    1.9839   -0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177    3.1435    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4809    3.2222   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0039    3.5974   -0.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4495   -2.0351   -0.2825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369   -3.8037   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -3.8336   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456   -1.8518   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580   -2.7806    0.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3436   -2.6196   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8202   -2.9036   -0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 12  1  0
 12 11  1  0
 11 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 21  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  7  6  1  0
  6 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24  3  2  0
  3  2  1  0
  2  1  1  0
  3  4  1  0
  4  5  2  0
 10 11  1  0
  5  6  1  0
  9 18  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
 15 36  1  0
 17 37  1  0
 22 38  1  0
 10 32  1  0
 23 39  1  0
 26 40  1  0
 26 41  1  0
 26 42  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  4 30  1  0
  5 31  1  0
M  END

  Mrv0541 05061311462D          

 26 28  0  0  0  0            999 V2000
    5.0013    2.0625    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
   -2.1434   -0.4125    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 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
    0.0000    0.0000    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
    4.2868    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
    0.7145   -0.4125    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
    0.7145   -1.2375    0.0000 C   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
    0.0000   -1.6500    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
    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
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   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
    2.8579   -1.6500    0.0000 O   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
    3.5724    2.0625    0.0000 O   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
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  6  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  2  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 15 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 14  1  0  0  0  0
 20 15  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  1  0  0  0  0
 23  1  1  0  0  0  0
 23  9  1  0  0  0  0
 24  2  1  0  0  0  0
 24 10  1  0  0  0  0
 25  3  1  0  0  0  0
 25 12  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052963

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-23-9-5-4-8(6-10(9)24-2)18-17(22)16(21)13-11(26-18)7-12(25-3)14(19)15(13)20/h4-7,19-20,22H,1-3H3

> <INCHI_KEY>
CZPFBNZMODZHIK-UHFFFAOYSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.3148

> <EXACT_MASS>
360.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67037316915865

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.290416310333333

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.338125197410053

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.300031718233267

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9531425656588146

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
92.28999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334  -0.770   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  -2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -3.080   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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   23                                                            
CONECT    2   24                                                            
CONECT    3   25                                                            
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    8   10                                                       
CONECT    7   11   12                                                       
CONECT    8    4    6   18                                                  
CONECT    9    5   10   23                                                  
CONECT   10    6    9   24                                                  
CONECT   11    7   13   26                                                  
CONECT   12    7   14   25                                                  
CONECT   13   11   15   16                                                  
CONECT   14   12   15   19                                                  
CONECT   15   13   14   20                                                  
CONECT   16   13   17   21                                                  
CONECT   17   16   18   22                                                  
CONECT   18    8   17   26                                                  
CONECT   19   14                                                            
CONECT   20   15                                                            
CONECT   21   16                                                            
CONECT   22   17                                                            
CONECT   23    1    9                                                       
CONECT   24    2   10                                                       
CONECT   25    3   12                                                       
CONECT   26   11   18                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

View in JSmol

Synonyms

Value	Source
3,5,6-Trihydroxy-3',4',7'-trimethoxyflavone	HMDB
Quercetagetin 7,3',4'-trimethyl ether	HMDB
Thtmof	HMDB
3',5,6-TH-TMF	HMDB
3',5,6-Trihydroxy-3,4',7-trimethoxyflavone	HMDB

Chemical Formula

C₁₈H₁₆O₈

Average Mass

360.3148 Da

Monoisotopic Mass

360.08452 Da

IUPAC Name

2-(3,4-dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxy-4H-chromen-4-one

Traditional Name

2-(3,4-dimethoxyphenyl)-3,5,6-trihydroxy-7-methoxychromen-4-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C18H16O8/c1-23-9-5-4-8(6-10(9)24-2)18-17(22)16(21)13-11(26-18)7-12(25-3)14(19)15(13)20/h4-7,19-20,22H,1-3H3

InChI Key

CZPFBNZMODZHIK-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
Citrus medica	Plant	KNApSAcK

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
4p-methoxyflavonoid-skeleton
3p-methoxyflavonoid-skeleton
Hydroxyflavonoid
5-hydroxyflavonoid
6-hydroxyflavonoid
3-hydroxyflavonoid
Chromone
O-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Benzopyran
Methoxybenzene
Anisole
Phenol ether
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12113005 )

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	2.25	ALOGPS
logP	2.29	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.3	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	114.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	92.29 m³·mol⁻¹	ChemAxon
Polarizability	35.67 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

HMDB0040344

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB020069

KNApSAcK ID

C00004700

Chemspider ID

4479671

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5322091

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Quercetagetin 7,3',4'-trimethyl ether (NP0052963)

MOL for NP0052963 (Quercetagetin 7,3',4'-trimethyl ether)

3D MOL for NP0052963 (Quercetagetin 7,3',4'-trimethyl ether)

3D SDF for NP0052963 (Quercetagetin 7,3',4'-trimethyl ether)

3D-SDF for NP0052963 (Quercetagetin 7,3',4'-trimethyl ether)

PDB for NP0052963 (Quercetagetin 7,3',4'-trimethyl ether)

3D PDB for NP0052963 (Quercetagetin 7,3',4'-trimethyl ether)

SMILES for NP0052963 (Quercetagetin 7,3',4'-trimethyl ether)

INCHI for NP0052963 (Quercetagetin 7,3',4'-trimethyl ether)

Structure for NP0052963 (Quercetagetin 7,3',4'-trimethyl ether)

3D Structure for NP0052963 (Quercetagetin 7,3',4'-trimethyl ether)