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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 07:07:49 UTC

Update Date

2021-09-23 07:07:49 UTC

HMDB ID

HMDB0302157

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tetramethylisoscutellarein

Description

Tetramethylisoscutellarein, also known as 5784'-tetramethoxyflavone, is a member of the class of compounds known as 8-o-methylated flavonoids. 8-o-methylated flavonoids are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone. Thus, tetramethylisoscutellarein is considered to be a flavonoid lipid molecule. Tetramethylisoscutellarein is practically insoluble (in water) and an extremely weak acidic compound (based on its pKa). Tetramethylisoscutellarein can be found in sweet orange, which makes tetramethylisoscutellarein a potential biomarker for the consumption of this food product.

Structure

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

HMDB0302157
     RDKit          3D
Tetramethylisoscutellarein
 43 45  0  0  0  0  0  0  0  0999 V2000
    5.3396    5.1253    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    5.1590    0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    3.9766    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017    3.9135   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    2.7349   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    1.5541    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    0.3228    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -0.8747    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681   -2.0387    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   -3.1431    0.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.9414    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -3.0960   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -4.2117    0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -5.4102    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -2.8990   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665   -1.6818   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -1.4435   -1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349   -2.5091   -1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.6004   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343    0.6472   -1.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    1.4707   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456   -0.7095   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    0.3642   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    1.6084    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    2.7876    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    4.3567    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    4.8050    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    6.0915    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    4.8564   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    2.7966   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.9772    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -6.1291    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -5.9071    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -5.5276    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -3.7565   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956   -3.2424   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942   -3.0682   -2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2910   -2.1455   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    2.2358    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    2.0595   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    0.9011    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.7354    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8101    1.1023 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
M  END

  Mrv0541 02241207472D          

 25 27  0  0  0  0            999 V2000
   -0.3568   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  2  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  2  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302157

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(22-2)10-16(23-3)18(24-4)19(17)25-14/h5-10H,1-4H3

> <INCHI_KEY>
DDGJUTBQQURRGE-UHFFFAOYSA-N

> <FORMULA>
C19H18O6

> <MOLECULAR_WEIGHT>
342.3426

> <EXACT_MASS>
342.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
35.8241981593832

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
2.3367000360000003

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.390357104862062

> <JCHEM_PKA_STRONGEST_BASIC>
-4.265857258360553

> <JCHEM_POLAR_SURFACE_AREA>
63.22000000000001

> <JCHEM_REFRACTIVITY>
92.82399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-demethoxytangeritin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0302157
     RDKit          3D
Tetramethylisoscutellarein
 43 45  0  0  0  0  0  0  0  0999 V2000
    5.3396    5.1253    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    5.1590    0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    3.9766    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017    3.9135   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    2.7349   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    1.5541    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    0.3228    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -0.8747    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681   -2.0387    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   -3.1431    0.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.9414    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -3.0960   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -4.2117    0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -5.4102    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -2.8990   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665   -1.6818   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -1.4435   -1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349   -2.5091   -1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.6004   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343    0.6472   -1.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    1.4707   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456   -0.7095   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    0.3642   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    1.6084    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    2.7876    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    4.3567    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    4.8050    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    6.0915    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    4.8564   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    2.7966   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.9772    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -6.1291    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -5.9071    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -5.5276    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -3.7565   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956   -3.2424   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942   -3.0682   -2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2910   -2.1455   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    2.2358    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    2.0595   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    0.9011    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.7354    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8101    1.1023 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -0.666  -1.540   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.001  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.001   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.333   1.540   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -3.333   3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.001  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.336  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.668  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.668  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.336  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.001  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.666  -0.770   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.666   0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.666   1.540   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.666   3.080   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       6.002  -3.850   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -3.333  -3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.333  -1.540   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.668  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.668   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -6.002  -1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -7.334  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.334  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.668  -3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.668   3.850   0.000  0.00  0.00           C+0
CONECT    1    2   12                                                       
CONECT    2    1    3   18                                                  
CONECT    3    2    4   14                                                  
CONECT    4    3    5   20                                                  
CONECT    5    4   25                                                       
CONECT    6    7   11                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   16                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    6   10   12                                                  
CONECT   12    1   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14    3   13   15                                                  
CONECT   15   14                                                            
CONECT   16    8   23                                                       
CONECT   17   18   24                                                       
CONECT   18    2   17   19                                                  
CONECT   19   18   20   21                                                  
CONECT   20    4   19                                                       
CONECT   21   19   22                                                       
CONECT   22   21                                                            
CONECT   23   16                                                            
CONECT   24   17                                                            
CONECT   25    5                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   54    0
END

COMPND    HMDB0302157
HETATM    1  C1  UNL     1       5.340   5.125   0.793  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.020   5.159   0.281  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.293   3.977   0.254  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.002   3.914  -0.227  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.288   2.735  -0.251  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.835   1.554   0.210  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.055   0.323   0.175  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.519  -0.875   0.607  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.768  -2.039   0.569  1.00  0.00           C  
HETATM   10  O2  UNL     1       1.183  -3.143   0.963  1.00  0.00           O  
HETATM   11  C9  UNL     1      -0.524  -1.941   0.057  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.328  -3.096  -0.002  1.00  0.00           C  
HETATM   13  O3  UNL     1      -0.866  -4.212   0.413  1.00  0.00           O  
HETATM   14  C11 UNL     1      -0.513  -5.410   0.803  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.622  -2.899  -0.537  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.067  -1.682  -0.966  1.00  0.00           C  
HETATM   17  O4  UNL     1      -4.322  -1.443  -1.495  1.00  0.00           O  
HETATM   18  C14 UNL     1      -5.235  -2.509  -1.617  1.00  0.00           C  
HETATM   19  C15 UNL     1      -2.213  -0.600  -0.872  1.00  0.00           C  
HETATM   20  O5  UNL     1      -2.634   0.647  -1.299  1.00  0.00           O  
HETATM   21  C16 UNL     1      -3.272   1.471  -0.337  1.00  0.00           C  
HETATM   22  C17 UNL     1      -0.946  -0.709  -0.367  1.00  0.00           C  
HETATM   23  O6  UNL     1      -0.173   0.364  -0.302  1.00  0.00           O  
HETATM   24  C18 UNL     1       3.115   1.608   0.689  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.834   2.788   0.714  1.00  0.00           C  
HETATM   26  H1  UNL     1       5.880   4.357   0.179  1.00  0.00           H  
HETATM   27  H2  UNL     1       5.254   4.805   1.852  1.00  0.00           H  
HETATM   28  H3  UNL     1       5.841   6.091   0.750  1.00  0.00           H  
HETATM   29  H4  UNL     1       1.582   4.856  -0.587  1.00  0.00           H  
HETATM   30  H5  UNL     1       0.279   2.797  -0.651  1.00  0.00           H  
HETATM   31  H6  UNL     1       2.518  -0.977   1.008  1.00  0.00           H  
HETATM   32  H7  UNL     1      -1.390  -6.129   0.728  1.00  0.00           H  
HETATM   33  H8  UNL     1       0.322  -5.907   0.210  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.138  -5.528   1.865  1.00  0.00           H  
HETATM   35  H10 UNL     1      -3.249  -3.756  -0.592  1.00  0.00           H  
HETATM   36  H11 UNL     1      -5.196  -3.242  -0.792  1.00  0.00           H  
HETATM   37  H12 UNL     1      -5.094  -3.068  -2.577  1.00  0.00           H  
HETATM   38  H13 UNL     1      -6.291  -2.146  -1.632  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.547   2.236   0.069  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.109   2.060  -0.764  1.00  0.00           H  
HETATM   41  H16 UNL     1      -3.667   0.901   0.515  1.00  0.00           H  
HETATM   42  H17 UNL     1       3.609   0.735   1.063  1.00  0.00           H  
HETATM   43  H18 UNL     1       4.859   2.810   1.102  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4    4   25
CONECT    4    5   29
CONECT    5    6    6   30
CONECT    6    7   24
CONECT    7    8    8   23
CONECT    8    9   31
CONECT    9   10   10   11
CONECT   11   12   12   22
CONECT   12   13   15
CONECT   13   14
CONECT   14   32   33   34
CONECT   15   16   16   35
CONECT   16   17   19
CONECT   17   18
CONECT   18   36   37   38
CONECT   19   20   22   22
CONECT   20   21
CONECT   21   39   40   41
CONECT   22   23
CONECT   24   25   25   42
CONECT   25   43
END

HMDB0302157
     RDKit          3D
Tetramethylisoscutellarein
 43 45  0  0  0  0  0  0  0  0999 V2000
    5.3396    5.1253    0.7929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    5.1590    0.2814 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2925    3.9766    0.2539 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0017    3.9135   -0.2272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881    2.7349   -0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    1.5541    0.2095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    0.3228    0.1747 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192   -0.8747    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681   -2.0387    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829   -3.1431    0.9629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5239   -1.9414    0.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -3.0960   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8656   -4.2117    0.4125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5133   -5.4102    0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -2.8990   -0.5367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0665   -1.6818   -0.9660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3222   -1.4435   -1.4951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2349   -2.5091   -1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2133   -0.6004   -0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343    0.6472   -1.2988 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2717    1.4707   -0.3374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456   -0.7095   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1727    0.3642   -0.3016 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1154    1.6084    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8337    2.7876    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8798    4.3567    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    4.8050    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8411    6.0915    0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    4.8564   -0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2788    2.7966   -0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5176   -0.9772    1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3899   -6.1291    0.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3219   -5.9071    0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1378   -5.5276    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -3.7565   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1956   -3.2424   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0942   -3.0682   -2.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2910   -2.1455   -1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    2.2358    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    2.0595   -0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6665    0.9011    0.5146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6089    0.7354    1.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8593    2.8101    1.1023 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
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  2  0
 22 23  1  0
  6 24  1  0
 24 25  2  0
 25  3  1  0
 23  7  1  0
 22 11  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  4 29  1  0
  5 30  1  0
  8 31  1  0
 14 32  1  0
 14 33  1  0
 14 34  1  0
 15 35  1  0
 18 36  1  0
 18 37  1  0
 18 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 24 42  1  0
 25 43  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5784'-Tetramethoxyflavone	ChEMBL
5,7,8,4'-Tetramethoxyflavone	MeSH
Tetra-O-methylscutellarein	MeSH

Chemical Formula

C₁₉H₁₈O₆

Average Molecular Weight

342.3426

Monoisotopic Molecular Weight

342.110338308

IUPAC Name

5,7,8-trimethoxy-2-(4-methoxyphenyl)-4H-chromen-4-one

Traditional Name

6-demethoxytangeritin

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC(=O)C2=C(O1)C(OC)=C(OC)C=C2OC

InChI Identifier

InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)14-9-13(20)17-15(22-2)10-16(23-3)18(24-4)19(17)25-14/h5-10H,1-4H3

InChI Key

DDGJUTBQQURRGE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 8-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C8 atom of the flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

O-methylated flavonoids

Direct Parent

8-O-methylated flavonoids

Alternative Parents

Substituents

4p-methoxyflavonoid-skeleton
5-methoxyflavonoid-skeleton
7-methoxyflavonoid-skeleton
8-methoxyflavonoid-skeleton
Flavone
Chromone
Benzopyran
1-benzopyran
Phenoxy compound
Methoxybenzene
Anisole
Phenol ether
Pyranone
Alkyl aryl ether
Monocyclic benzene moiety
Pyran
Benzenoid
Heteroaromatic compound
Vinylogous ester
Oxacycle
Organoheterocyclic compound
Ether
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Flavones and Flavonols (LMPK12111369 )

Ontology

Not Available

Exogenous (HMDB: HMDB0302157)

Food

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.16	ALOGPS
logP	2.34	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	15.39	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.22 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	92.82 m³·mol⁻¹	ChemAxon
Polarizability	35.82 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	180.072	32859911
AllCCS	[M+H-H2O]+	176.69	32859911
AllCCS	[M+Na]+	184.106	32859911
AllCCS	[M+NH4]+	183.206	32859911
AllCCS	[M-H]-	183.699	32859911
AllCCS	[M+Na-2H]-	183.301	32859911
AllCCS	[M+HCOO]-	183.012	32859911
DeepCCS	[M+H]+	177.934	30932474
DeepCCS	[M-H]-	175.576	30932474
DeepCCS	[M-2H]-	209.714	30932474
DeepCCS	[M+Na]+	184.941	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 10V, Positive-QTOF	splash10-0006-0009000000-b79ff472b44177ab9c2d	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 20V, Positive-QTOF	splash10-0006-0009000000-db61a4166ec7b4f2cf8b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 40V, Positive-QTOF	splash10-03e9-1494000000-aa951dc8030ba8269bb7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 10V, Negative-QTOF	splash10-0006-0009000000-e925bda5a548f51652aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 20V, Negative-QTOF	splash10-0006-0009000000-b027acceec3f52d1b242	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 40V, Negative-QTOF	splash10-06ur-1394000000-67a87aeacab22bdaaee8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 10V, Positive-QTOF	splash10-0006-0009000000-64ce196904b844e80563	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 20V, Positive-QTOF	splash10-0006-0009000000-b218ce495b244b76557b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 40V, Positive-QTOF	splash10-0v00-0369000000-2511b41bc2d7f34a6ac6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 10V, Negative-QTOF	splash10-0006-0009000000-c092851bf08ad86bb4d5	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Tetramethylisoscutellarein 20V, Negative-QTOF	splash10-002g-0049000000-72cca8335478dc91539f	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002842

KNApSAcK ID

C00013304

Chemspider ID

547067

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

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Tetramethylisoscutellarein (HMDB0302157)

MOL for HMDB0302157 (Tetramethylisoscutellarein)

3D MOL for HMDB0302157 (Tetramethylisoscutellarein)

3D SDF for HMDB0302157 (Tetramethylisoscutellarein)

3D-SDF for HMDB0302157 (Tetramethylisoscutellarein)

PDB for HMDB0302157 (Tetramethylisoscutellarein)

3D PDB for HMDB0302157 (Tetramethylisoscutellarein)

SMILES for HMDB0302157 (Tetramethylisoscutellarein)

INCHI for HMDB0302157 (Tetramethylisoscutellarein)

Structure for HMDB0302157 (Tetramethylisoscutellarein)

3D Structure for HMDB0302157 (Tetramethylisoscutellarein)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra