NP-MRD: Showing NP-Card for 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one (NP0052922)

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Record Information

Version

2.0

Created at

2022-04-27 23:48:09 UTC

Updated at

2022-04-27 23:48:09 UTC

NP-MRD ID

NP0052922

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one

Description

Quercetin 3,3',4'-trimethyl ether belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone. Thus, quercetin 3,3',4'-trimethyl ether is considered to be a flavonoid lipid molecule. 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one is found in Achillea santolina, Ageratina havanensis, Artemisia campestris, Barbacenia conicostigma, Barbacenia rubro-virens, Betula nigra , Chrysothamnus viscidiflorus, Cistus spp., Ericameria diffusa, Eriodictyon trichocalyx, Erythranthe lewisii, Eucryphia lucida, Eucryphia milliganii, Flourensia cernua, Grindelia hirsutula, Grindelia nana, Grindelia robusta, Iochroma warscewiczii, Mimulus lewisii, Petunia surfinia, Pulicaria canariensis and Siegesbeckia jorullensis. Quercetin 3,3',4'-trimethyl ether is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

  Mrv1533004171515122D          

 25 27  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
   -2.8579    0.8250    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    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
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 16 25  1  0  0  0  0
M  END

     RDKit          3D

 41 43  0  0  0  0  0  0  0  0999 V2000
   -6.0040   -1.0577    0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1454    0.0396    0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7563   -0.1016    0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1335   -1.2915    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7611   -1.4352    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -0.3669    0.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969   -0.4030    0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1403    0.7725    0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.8964    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0471    2.1438    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4077    2.2680    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0329    3.5288    0.3364 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2194    1.1814    0.2424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6472   -0.0878    0.2124 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914   -1.1487    0.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -0.2073    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -1.4224    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2766   -2.4841    0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -1.5219    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726   -2.8141    0.2190 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4224   -3.3958   -1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5857    0.8654    0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9553    0.9976    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5891    2.2028   -0.1523 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7737    3.3350   -0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6038   -1.6395    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0709   -1.6830   -0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0120   -0.7074    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517   -2.1866    0.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3550   -2.4322    0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    3.0263    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    3.9444    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    1.2943    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4061   -2.1161    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3589   -3.2130   -1.6559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -2.9302   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3027   -4.4902   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    1.7515   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926    3.1909   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0350    3.4454    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3809    4.2521   -0.5219 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  2  0
  6 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
  6  7  1  0
  7 19  2  0
 19 20  1  0
 20 21  1  0
 19 17  1  0
 17 18  2  0
 17 16  1  0
 16 14  2  0
 14 15  1  0
 14 13  1  0
 13 11  2  0
 11 12  1  0
 11 10  1  0
 10  9  2  0
  9  8  1  0
 23  3  1  0
  8  7  1  0
  9 16  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
 22 38  1  0
 25 39  1  0
 25 40  1  0
 25 41  1  0
 21 35  1  0
 21 36  1  0
 21 37  1  0
 15 34  1  0
 13 33  1  0
 12 32  1  0
 10 31  1  0
M  END

  Mrv1533004171515122D          

 25 27  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
   -2.8579    0.8250    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    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
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  2  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0052922

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C1=C(OC)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)17-18(24-3)16(21)15-11(20)7-10(19)8-14(15)25-17/h4-8,19-20H,1-3H3

> <INCHI_KEY>
TWMBFWDMMIGYEO-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.319

> <EXACT_MASS>
344.089602855

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
34.62577917997643

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
2.5609149653333327

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.975449097826777

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.380933353267549

> <JCHEM_PKA_STRONGEST_BASIC>
-4.414992216512029

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
90.57799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-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      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   25  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   25                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20                                                            
CONECT   22   19   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   16                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆O₇

Average Mass

344.3190 Da

Monoisotopic Mass

344.08960 Da

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C1=C(OC)C(=O)C2=C(O)C=C(O)C=C2O1

InChI Identifier

InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)17-18(24-3)16(21)15-11(20)7-10(19)8-14(15)25-17/h4-8,19-20H,1-3H3

InChI Key

TWMBFWDMMIGYEO-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
Achillea santolina	LOTUS Database	35616633
Ageratina havanensis	Plant	KNApSAcK
Artemisia campestris	LOTUS Database	35616633
Barbacenia conicostigma	Plant	KNApSAcK
Barbacenia rubro-virens	Plant	KNApSAcK
Betula nigra	Plant	KNApSAcK
Chrysothamnus viscidiflorus	LOTUS Database	35616633
Cistus spp.	Plant	KNApSAcK
Ericameria diffusa	Plant	KNApSAcK
Eriodictyon trichocalyx	Plant	KNApSAcK
Erythranthe lewisii	LOTUS Database	35616633
Eucryphia lucida	Plant	KNApSAcK
Eucryphia milliganii	Plant	KNApSAcK
Flourensia cernua	Plant	KNApSAcK
Grindelia hirsutula	LOTUS Database	35616633
Grindelia nana	Plant	KNApSAcK
Grindelia robusta	Plant	KNApSAcK
Iochroma warscewiczii	Plant	KNApSAcK
Mimulus lewisii	Plant	KNApSAcK
Petunia surfinia	Plant	KNApSAcK
Pulicaria canariensis	Plant	KNApSAcK
Siegesbeckia jorullensis	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 4'-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C4' atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

4'-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
4p-methoxyflavonoid-skeleton
Hydroxyflavonoid
Flavone
5-hydroxyflavonoid
7-hydroxyflavonoid
3-methoxychromone
Chromone
1-benzopyran
Benzopyran
Dimethoxybenzene
O-dimethoxybenzene
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Pyranone
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 (LMPK12112768 )

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	2.96	ALOGPS
logP	2.56	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.38	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	90.58 m³·mol⁻¹	ChemAxon
Polarizability	34.63 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

5383438

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one (NP0052922)

MOL for NP0052922 (2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one)

3D MOL for NP0052922 (2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one)

3D SDF for NP0052922 (2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one)

3D-SDF for NP0052922 (2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one)

PDB for NP0052922 (2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one)

3D PDB for NP0052922 (2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one)

SMILES for NP0052922 (2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one)

INCHI for NP0052922 (2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one)

Structure for NP0052922 (2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one)

3D Structure for NP0052922 (2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one)