NP-MRD: Showing NP-Card for 3-Methoxyflavone (NP0043798)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2021-06-22 17:18:10 UTC

Updated at

2021-06-22 17:18:10 UTC

NP-MRD ID

NP0043798

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-Methoxyflavone

Description

3-Methoxyflavone 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. 3-Methoxyflavone was first documented in 2018 (PMID: 30262733). Based on a literature review a small amount of articles have been published on 3-Methoxyflavone (PMID: 33968581) (PMID: 32328352).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

NP0043798
     RDKit          3D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.6397    2.6656   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    2.3378   -0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    1.2037   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    0.0146    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -0.2183    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.7238    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    0.4267   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -0.8657   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -1.8609    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -1.5452    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -0.9993    0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -0.9527    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   -2.0534    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143   -2.0027    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549   -0.8108    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    0.2961    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199    0.2359    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    1.3451    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    2.4368   -0.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937    3.4027   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    1.7870   -2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    3.1515   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    1.7729    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    1.2094   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118   -1.0972   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -2.8803    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -2.3364    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -2.9752    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112   -2.8885    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470   -0.7641    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758    1.2411    0.2510 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  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18  3  1  0
 10  5  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END


  Mrv1652306222119182D          

 19 21  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
    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
    2.1434   -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
   -0.7145    1.2375    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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 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
 14 19  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0043798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(OC2=CC=CC=C2C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O3/c1-18-16-14(17)12-9-5-6-10-13(12)19-15(16)11-7-3-2-4-8-11/h2-10H,1H3

> <INCHI_KEY>
ZAIANDVQAMEDFL-UHFFFAOYSA-N

> <FORMULA>
C16H12O3

> <MOLECULAR_WEIGHT>
252.269

> <EXACT_MASS>
252.078644246

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
26.56655016861287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methoxy-2-phenyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
2.83338814

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.868060264060296

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
73.68980000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methoxy-2-phenylchromen-4-one

> <JCHEM_VEBER_RULE>
1

$$$$

NP0043798
     RDKit          3D

 31 33  0  0  0  0  0  0  0  0999 V2000
    0.6397    2.6656   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    2.3378   -0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    1.2037   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    0.0146    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -0.2183    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.7238    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    0.4267   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -0.8657   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -1.8609    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -1.5452    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -0.9993    0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -0.9527    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   -2.0534    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143   -2.0027    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549   -0.8108    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    0.2961    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199    0.2359    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    1.3451    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    2.4368   -0.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937    3.4027   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    1.7870   -2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    3.1515   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    1.7729    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    1.2094   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118   -1.0972   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -2.8803    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -2.3364    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -2.9752    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112   -2.8885    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470   -0.7641    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758    1.2411    0.2510 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  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18  3  1  0
 10  5  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END

HEADER    PROTEIN                                 22-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-JUN-21         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  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   19  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   12                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6   12                                                  
CONECT   12   11    3   13                                                  
CONECT   13   12                                                            
CONECT   14    4   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    NP0043798
HETATM    1  C1  UNL     1       0.640   2.666  -1.799  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.415   2.338  -0.426  1.00  0.00           O  
HETATM    3  C2  UNL     1      -0.291   1.204  -0.065  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.312   0.015   0.193  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.729  -0.218   0.140  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.688   0.724   0.051  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.042   0.427  -0.040  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.456  -0.866  -0.043  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.512  -1.861   0.047  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.178  -1.545   0.136  1.00  0.00           C  
HETATM   11  O2  UNL     1      -0.505  -0.999   0.519  1.00  0.00           O  
HETATM   12  C10 UNL     1      -1.782  -0.953   0.611  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.553  -2.053   0.956  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.914  -2.003   1.054  1.00  0.00           C  
HETATM   15  C13 UNL     1      -4.555  -0.811   0.800  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.815   0.296   0.456  1.00  0.00           C  
HETATM   17  C15 UNL     1      -2.420   0.236   0.358  1.00  0.00           C  
HETATM   18  C16 UNL     1      -1.692   1.345   0.013  1.00  0.00           C  
HETATM   19  O3  UNL     1      -2.236   2.437  -0.223  1.00  0.00           O  
HETATM   20  H1  UNL     1      -0.094   3.403  -2.166  1.00  0.00           H  
HETATM   21  H2  UNL     1       0.654   1.787  -2.441  1.00  0.00           H  
HETATM   22  H3  UNL     1       1.640   3.152  -1.843  1.00  0.00           H  
HETATM   23  H4  UNL     1       2.462   1.773   0.078  1.00  0.00           H  
HETATM   24  H5  UNL     1       4.786   1.209  -0.111  1.00  0.00           H  
HETATM   25  H6  UNL     1       5.512  -1.097  -0.115  1.00  0.00           H  
HETATM   26  H7  UNL     1       3.857  -2.880   0.044  1.00  0.00           H  
HETATM   27  H8  UNL     1       1.445  -2.336   0.206  1.00  0.00           H  
HETATM   28  H9  UNL     1      -2.040  -2.975   1.151  1.00  0.00           H  
HETATM   29  H10 UNL     1      -4.511  -2.889   1.330  1.00  0.00           H  
HETATM   30  H11 UNL     1      -5.647  -0.764   0.877  1.00  0.00           H  
HETATM   31  H12 UNL     1      -4.276   1.241   0.251  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3
CONECT    3    4    4   18
CONECT    4    5   11
CONECT    5    6    6   10
CONECT    6    7   23
CONECT    7    8    8   24
CONECT    8    9   25
CONECT    9   10   10   26
CONECT   10   27
CONECT   11   12
CONECT   12   13   13   17
CONECT   13   14   28
CONECT   14   15   15   29
CONECT   15   16   30
CONECT   16   17   17   31
CONECT   17   18
CONECT   18   19   19
END

NP0043798
     RDKit          3D

31 33  0  0  0  0  0  0  0  0999 V2000
    0.6397    2.6656   -1.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4151    2.3378   -0.4262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908    1.2037   -0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3122    0.0146    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7287   -0.2183    0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6884    0.7238    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0422    0.4267   -0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4559   -0.8657   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125   -1.8609    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1777   -1.5452    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5046   -0.9993    0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7816   -0.9527    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528   -2.0534    0.9562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9143   -2.0027    1.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549   -0.8108    0.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8146    0.2961    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4199    0.2359    0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6918    1.3451    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    2.4368   -0.2228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0937    3.4027   -2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6540    1.7870   -2.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6405    3.1515   -1.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    1.7729    0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7863    1.2094   -0.1111 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5118   -1.0972   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8571   -2.8803    0.0437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4451   -2.3364    0.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -2.9752    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112   -2.8885    1.3299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6470   -0.7641    0.8771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2758    1.2411    0.2510 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  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  4 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 18  3  1  0
 10  5  1  0
 17 12  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  6 23  1  0
  7 24  1  0
  8 25  1  0
  9 26  1  0
 10 27  1  0
 13 28  1  0
 14 29  1  0
 15 30  1  0
 16 31  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₆H₁₂O₃

Average Mass

252.2690 Da

Monoisotopic Mass

252.07864 Da

IUPAC Name

3-methoxy-2-phenyl-4H-chromen-4-one

Traditional Name

3-methoxy-2-phenylchromen-4-one

CAS Registry Number

Not Available

SMILES

COC1=C(OC2=CC=CC=C2C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H12O3/c1-18-16-14(17)12-9-5-6-10-13(12)19-15(16)11-7-3-2-4-8-11/h2-10H,1H3

InChI Key

ZAIANDVQAMEDFL-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 151 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Other

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

3-methoxyflavonoid-skeleton
Flavone
3-methoxychromone
Chromone
Benzopyran
1-benzopyran
Alkyl aryl ether
Pyranone
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Oxacycle
Ether
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
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
logP	3.57	ALOGPS
logP	2.83	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	73.69 m³·mol⁻¹	ChemAxon
Polarizability	26.57 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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

C00001062

Chemspider ID

128805

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

O-methylated flavonoid

METLIN ID

Not Available

PubChem Compound

146013

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Dymarska M, Janeczko T, Kostrzewa-Suslow E: Glycosylation of 3-Hydroxyflavone, 3-Methoxyflavone, Quercetin and Baicalein in Fungal Cultures of the Genus Isaria. Molecules. 2018 Sep 27;23(10). pii: molecules23102477. doi: 10.3390/molecules23102477. [PubMed:30262733 ]
Khanal P, Patil BM: Consolidation of network and experimental pharmacology to divulge the antidiabetic action of Ficus benghalensis L. bark. 3 Biotech. 2021 May;11(5):238. doi: 10.1007/s13205-021-02788-7. Epub 2021 Apr 25. [PubMed:33968581 ]
Tang Z, Wang Y, Yang J, Xiao Y, Cai Y, Wan Y, Chen H, Yao H, Shan Z, Li C, Wang G: Isolation and identification of flavonoid-producing endophytic fungi from medicinal plant Conyza blinii H.Lev that exhibit higher antioxidant and antibacterial activities. PeerJ. 2020 Apr 15;8:e8978. doi: 10.7717/peerj.8978. eCollection 2020. [PubMed:32328352 ]

Showing NP-Card for 3-Methoxyflavone (NP0043798)

MOL for NP0043798 (3-Methoxyflavone)

3D MOL for NP0043798 (3-Methoxyflavone)

3D SDF for NP0043798 (3-Methoxyflavone)

3D-SDF for NP0043798 (3-Methoxyflavone)

PDB for NP0043798 (3-Methoxyflavone)

3D PDB for NP0043798 (3-Methoxyflavone)

SMILES for NP0043798 (3-Methoxyflavone)

INCHI for NP0043798 (3-Methoxyflavone)

Structure for NP0043798 (3-Methoxyflavone)

3D Structure for NP0043798 (3-Methoxyflavone)