NP-MRD: Showing NP-Card for 3,3',7-trimethoxy-6,8-di-methyl-4',5-dihydroxyflavone (NP0037621)

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Record Information

Version

2.0

Created at

2021-06-20 20:30:15 UTC

Updated at

2021-06-30 00:09:55 UTC

NP-MRD ID

NP0037621

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,3',7-trimethoxy-6,8-di-methyl-4',5-dihydroxyflavone

Provided By

JEOL Database JEOL Logo

Description

5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-6,8-dimethyl-4H-chromen-4-one belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone. Thus, 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-6,8-dimethyl-4H-chromen-4-one is considered to be a flavonoid lipid molecule. 5-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-6,8-dimethyl-4H-chromen-4-one is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. 3,3',7-trimethoxy-6,8-di-methyl-4',5-dihydroxyflavone is found in Piliostigma reticulatum. 3,3',7-trimethoxy-6,8-di-methyl-4',5-dihydroxyflavone was first documented in 2008 (Babajide, O. J., et al.). Based on a literature review very few articles have been published on 5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-6,8-dimethyl-4H-chromen-4-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202122303D          

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M  END

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  4  5  2  0  0  0  0
 12 13  1  0  0  0  0
 11  9  1  0  0  0  0
 21 22  1  0  0  0  0
 14 16  1  0  0  0  0
  9 10  1  0  0  0  0
 16 18  2  0  0  0  0
 22 23  1  0  0  0  0
  6  5  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
  4 31  1  0  0  0  0
 27 47  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
 17 41  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0037621

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C1=C(OC([H])([H])[H])C(=O)C2=C(O[H])C(=C(OC([H])([H])[H])C(=C2O1)C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7/c1-9-15(22)14-16(23)20(26-5)19(27-18(14)10(2)17(9)25-4)11-6-7-12(21)13(8-11)24-3/h6-8,21-22H,1-5H3

> <INCHI_KEY>
BTLJJJSGZVZCGB-UHFFFAOYSA-N

> <FORMULA>
C20H20O7

> <MOLECULAR_WEIGHT>
372.373

> <EXACT_MASS>
372.120902984

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.94260172527369

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-6,8-dimethyl-4H-chromen-4-one

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.5877577439999997

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.070254183175265

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.997754602180767

> <JCHEM_PKA_STRONGEST_BASIC>
-4.397392629635733

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
100.6604

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-6,8-dimethylchromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.4700    2.1395   -4.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    2.5454   -3.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    1.8951   -2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.9265   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    0.3268   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -0.6895    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -0.3919    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.2471    2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -0.9025    3.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.3553    4.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -1.7321    4.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -1.3887    5.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -0.6135    6.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -2.9354    4.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -3.8521    4.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   -3.2480    2.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852   -4.3988    2.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -2.4074    1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -2.7247    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -3.7296    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -1.7912   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -2.0304   -1.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071   -3.3400   -1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    0.7309    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.7017   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    2.2703   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    3.2200   -2.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    1.0800   -4.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    2.7194   -4.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    2.3591   -3.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    0.6206   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    1.2176    4.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    0.3089    5.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    0.5128    3.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -0.3556    7.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    0.3189    5.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -1.1834    5.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -3.7017    6.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948   -4.9016    4.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -3.6780    4.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -4.4831    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -3.6871   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -4.0442   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -3.3000   -2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    0.2889    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    2.0124    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    3.4834   -2.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  8 18  1  0
  5 24  1  0
 26 27  1  0
 25 26  1  0
  3  2  1  0
  2  1  1  0
  8  7  1  0
 18 19  1  0
 19 21  1  0
 21  6  2  0
  6  7  1  0
 11 14  2  0
 19 20  2  0
 26  3  2  0
 16 17  1  0
 24 25  2  0
 14 15  1  0
  3  4  1  0
 11 12  1  0
  4  5  2  0
 12 13  1  0
 11  9  1  0
 21 22  1  0
 14 16  1  0
  9 10  1  0
 16 18  2  0
 22 23  1  0
  6  5  1  0
 24 45  1  0
 25 46  1  0
  4 31  1  0
 27 47  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 17 41  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.470   2.139  -4.017  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.647   2.545  -3.327  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.923   1.895  -2.152  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.127   0.927  -1.538  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.532   0.327  -0.330  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.694  -0.690   0.343  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.472  -0.392   1.676  0.00  0.00           O+0
HETATM    8  C   UNK     0      -0.277  -1.247   2.444  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.466  -0.903   3.793  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.149   0.355   4.347  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.276  -1.732   4.590  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.490  -1.389   5.904  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.685  -0.614   6.025  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.811  -2.935   4.097  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.624  -3.852   4.971  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.606  -3.248   2.746  0.00  0.00           C+0
HETATM   17  O   UNK     0      -2.185  -4.399   2.270  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.843  -2.407   1.922  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.615  -2.725   0.504  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.130  -3.730   0.019  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.239  -1.791  -0.284  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.507  -2.030  -1.624  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.007  -3.340  -1.882  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.740   0.731   0.263  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.537   1.702  -0.342  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.123   2.270  -1.538  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.923   3.220  -2.112  0.00  0.00           O+0
HETATM   28  H   UNK     0       0.516   1.080  -4.290  0.00  0.00           H+0
HETATM   29  H   UNK     0       0.410   2.719  -4.943  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.426   2.359  -3.428  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.183   0.621  -1.978  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.477   1.218   4.096  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.261   0.309   5.435  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.154   0.513   3.943  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.810  -0.356   7.080  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.615   0.319   5.454  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.566  -1.183   5.709  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.407  -3.702   6.033  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.395  -4.902   4.758  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.691  -3.678   4.804  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.974  -4.483   1.312  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.681  -3.687  -1.091  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.184  -4.044  -2.029  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.577  -3.300  -2.816  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.069   0.289   1.201  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.472   2.012   0.115  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.454   3.483  -2.928  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    3    1                                                       
CONECT    3    2   26    4                                                  
CONECT    4    3    5   31                                                  
CONECT    5   24    4    6                                                  
CONECT    6   21    7    5                                                  
CONECT    7    8    6                                                       
CONECT    8    9   18    7                                                  
CONECT    9    8   11   10                                                  
CONECT   10    9   32   33   34                                             
CONECT   11   14   12    9                                                  
CONECT   12   11   13                                                       
CONECT   13   12   35   36   37                                             
CONECT   14   11   15   16                                                  
CONECT   15   14   38   39   40                                             
CONECT   16   17   14   18                                                  
CONECT   17   16   41                                                       
CONECT   18    8   19   16                                                  
CONECT   19   18   21   20                                                  
CONECT   20   19                                                            
CONECT   21   19    6   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   42   43   44                                             
CONECT   24    5   25   45                                                  
CONECT   25   26   24   46                                                  
CONECT   26   27   25    3                                                  
CONECT   27   26   47                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    4                                                            
CONECT   32   10                                                            
CONECT   33   10                                                            
CONECT   34   10                                                            
CONECT   35   13                                                            
CONECT   36   13                                                            
CONECT   37   13                                                            
CONECT   38   15                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   17                                                            
CONECT   42   23                                                            
CONECT   43   23                                                            
CONECT   44   23                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   27                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
    0.4700    2.1395   -4.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471    2.5454   -3.3273 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9234    1.8951   -2.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    0.9265   -1.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5321    0.3268   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6943   -0.6895    0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -0.3919    1.6758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2774   -1.2471    2.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -0.9025    3.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.3553    4.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759   -1.7321    4.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902   -1.3887    5.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6853   -0.6135    6.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8110   -2.9354    4.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6238   -3.8521    4.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6060   -3.2480    2.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852   -4.3988    2.2696 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8425   -2.4074    1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6151   -2.7247    0.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1302   -3.7296    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388   -1.7912   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5070   -2.0304   -1.6236 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0071   -3.3400   -1.8820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7395    0.7309    0.2631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    1.7017   -0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1230    2.2703   -1.5377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9231    3.2200   -2.1124 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5164    1.0800   -4.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    2.7194   -4.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4263    2.3591   -3.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    0.6206   -1.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767    1.2176    4.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2612    0.3089    5.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1539    0.5128    3.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097   -0.3556    7.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151    0.3189    5.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5656   -1.1834    5.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -3.7017    6.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3948   -4.9016    4.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -3.6780    4.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -4.4831    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6808   -3.6871   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836   -4.0442   -2.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5767   -3.3000   -2.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0689    0.2889    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4720    2.0124    0.1150 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    3.4834   -2.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  9  2  0
  8 18  1  0
  5 24  1  0
 26 27  1  0
 25 26  1  0
  3  2  1  0
  2  1  1  0
  8  7  1  0
 18 19  1  0
 19 21  1  0
 21  6  2  0
  6  7  1  0
 11 14  2  0
 19 20  2  0
 26  3  2  0
 16 17  1  0
 24 25  2  0
 14 15  1  0
  3  4  1  0
 11 12  1  0
  4  5  2  0
 12 13  1  0
 11  9  1  0
 21 22  1  0
 14 16  1  0
  9 10  1  0
 16 18  2  0
 22 23  1  0
  6  5  1  0
 24 45  1  0
 25 46  1  0
  4 31  1  0
 27 47  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 17 41  1  0
 15 38  1  0
 15 39  1  0
 15 40  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 10 32  1  0
 10 33  1  0
 10 34  1  0
 23 42  1  0
 23 43  1  0
 23 44  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₀O₇

Average Mass

372.3730 Da

Monoisotopic Mass

372.12090 Da

IUPAC Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-6,8-dimethyl-4H-chromen-4-one

Traditional Name

5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,7-dimethoxy-6,8-dimethylchromen-4-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C(OC([H])([H])[H])C([H])=C(C([H])=C1[H])C1=C(OC([H])([H])[H])C(=O)C2=C(O[H])C(=C(OC([H])([H])[H])C(=C2O1)C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C20H20O7/c1-9-15(22)14-16(23)20(26-5)19(27-18(14)10(2)17(9)25-4)11-6-7-12(21)13(8-11)24-3/h6-8,21-22H,1-5H3

InChI Key

BTLJJJSGZVZCGB-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-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

Species Name	Source	Reference
Alluaudia humbertii	KNApSAcK Database	22123792
Piliostigma reticulatum	JEOL database	Babajide, O. J., et al, Phytochem. 69, 2245 (2008)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

7-O-methylated flavonoids

Alternative Parents

Substituents

3p-methoxyflavonoid-skeleton
3-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
3-methoxychromone
Chromone
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Benzenoid
Pyran
Monocyclic benzene moiety
Vinylogous acid
Heteroaromatic compound
Organoheterocyclic compound
Ether
Oxacycle
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12112751 )

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	3.05	ALOGPS
logP	3.59	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	94.45 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	100.66 m³·mol⁻¹	ChemAxon
Polarizability	38.94 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

C00004906

Chemspider ID

24845393

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Babajide, O. J., et al. (2008). Babajide, O. J., et al, Phytochem. 69, 2245 (2008). Phytochem..

Showing NP-Card for 3,3',7-trimethoxy-6,8-di-methyl-4',5-dihydroxyflavone (NP0037621)

MOL for NP0037621 (3,3',7-trimethoxy-6,8-di-methyl-4',5-dihydroxyflavone)

3D MOL for NP0037621 (3,3',7-trimethoxy-6,8-di-methyl-4',5-dihydroxyflavone)

3D SDF for NP0037621 (3,3',7-trimethoxy-6,8-di-methyl-4',5-dihydroxyflavone)

3D-SDF for NP0037621 (3,3',7-trimethoxy-6,8-di-methyl-4',5-dihydroxyflavone)

PDB for NP0037621 (3,3',7-trimethoxy-6,8-di-methyl-4',5-dihydroxyflavone)

3D PDB for NP0037621 (3,3',7-trimethoxy-6,8-di-methyl-4',5-dihydroxyflavone)

SMILES for NP0037621 (3,3',7-trimethoxy-6,8-di-methyl-4',5-dihydroxyflavone)

INCHI for NP0037621 (3,3',7-trimethoxy-6,8-di-methyl-4',5-dihydroxyflavone)

Structure for NP0037621 (3,3',7-trimethoxy-6,8-di-methyl-4',5-dihydroxyflavone)

3D Structure for NP0037621 (3,3',7-trimethoxy-6,8-di-methyl-4',5-dihydroxyflavone)