NP-MRD: Showing NP-Card for 3',4',5'-trimethoxyflavone (NP0031197)

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Record Information

Version

2.0

Created at

2021-06-19 22:21:01 UTC

Updated at

2021-06-29 23:59:38 UTC

NP-MRD ID

NP0031197

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3',4',5'-trimethoxyflavone

Provided By

JEOL Database JEOL Logo

Description

3',4',5'-Trimethoxyflavone 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, 3',4',5'-trimethoxyflavone is considered to be a flavonoid. 3',4',5'-Trimethoxyflavone has been detected, but not quantified in, several different foods, such as black tea, herbs and spices, teas (Camellia sinensis), herbal tea, and red tea. This could make 3',4',5'-trimethoxyflavone a potential biomarker for the consumption of these foods. 3',4',5'-trimethoxyflavone is found in Primula veris L. 3',4',5'-trimethoxyflavone was first documented in 2005 (PMID: 16124757). Based on a literature review very few articles have been published on 3',4',5'-Trimethoxyflavone (PMID: 33259925) (PMID: 32854359) (PMID: 25114960) (PMID: 21061216).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100213D          

 39 41  0  0  0  0            999 V2000
   -3.2318   -0.6102   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    0.0395    0.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    0.6404    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    0.5451   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.1881   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    1.0488   -1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    2.1011   -2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    1.9055   -3.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    2.8434   -4.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    0.5366   -4.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    0.2470   -5.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -1.0622   -6.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -2.0728   -5.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -1.7775   -4.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.4693   -3.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -0.2400   -2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    1.9355    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.0634    1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    2.8231    2.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104    3.7437    3.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    1.3824    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    1.4562    2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.3620    3.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -1.4804   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    0.0848   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -0.9696    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -0.0319   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    3.1105   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.0352   -6.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -1.2946   -7.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -3.0927   -5.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -2.5668   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    2.4303    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6024    3.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    3.2923    4.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035    4.1176    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    0.3814    4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -0.5992    3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    0.4655    4.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  5 17  1  0  0  0  0
 12 11  1  0  0  0  0
 17 18  2  0  0  0  0
 11 10  2  0  0  0  0
 18 21  1  0  0  0  0
 13 12  2  0  0  0  0
 21  3  2  0  0  0  0
 15 14  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 14 13  1  0  0  0  0
  8  9  2  0  0  0  0
 15 16  1  0  0  0  0
  3  2  1  0  0  0  0
 10  8  1  0  0  0  0
 21 22  1  0  0  0  0
  8  7  1  0  0  0  0
  2  1  1  0  0  0  0
  7  6  2  0  0  0  0
 22 23  1  0  0  0  0
  6 16  1  0  0  0  0
 18 19  1  0  0  0  0
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  7 28  1  0  0  0  0
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  4 27  1  0  0  0  0
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 23 39  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -3.2318   -0.6102   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    0.0395    0.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    0.6404    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    0.5451   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.1881   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    1.0488   -1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    2.1011   -2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    1.9055   -3.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    2.8434   -4.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    0.5366   -4.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    0.2470   -5.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -1.0622   -6.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -2.0728   -5.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -1.7775   -4.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.4693   -3.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -0.2400   -2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    1.9355    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.0634    1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    2.8231    2.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104    3.7437    3.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    1.3824    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    1.4562    2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.3620    3.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -1.4804   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    0.0848   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -0.9696    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -0.0319   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    3.1105   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.0352   -6.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -1.2946   -7.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -3.0927   -5.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -2.5668   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    2.4303    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6024    3.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    3.2923    4.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035    4.1176    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    0.3814    4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -0.5992    3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    0.4655    4.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5 17  1  0
 12 11  1  0
 17 18  2  0
 11 10  2  0
 18 21  1  0
 13 12  2  0
 21  3  2  0
 15 14  2  0
  3  4  1  0
  4  5  2  0
 14 13  1  0
  8  9  2  0
 15 16  1  0
  3  2  1  0
 10  8  1  0
 21 22  1  0
  8  7  1  0
  2  1  1  0
  7  6  2  0
 22 23  1  0
  6 16  1  0
 18 19  1  0
 15 10  1  0
 19 20  1  0
 13 31  1  0
 12 30  1  0
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 14 32  1  0
  7 28  1  0
 17 33  1  0
  4 27  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 23 37  1  0
 23 38  1  0
 23 39  1  0
 20 34  1  0
 20 35  1  0
 20 36  1  0
M  END


  Mrv1652306202100213D          

 39 41  0  0  0  0            999 V2000
   -3.2318   -0.6102   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    0.0395    0.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    0.6404    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    0.5451   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.1881   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    1.0488   -1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    2.1011   -2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    1.9055   -3.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    2.8434   -4.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    0.5366   -4.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    0.2470   -5.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -1.0622   -6.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -2.0728   -5.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -1.7775   -4.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.4693   -3.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -0.2400   -2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    1.9355    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.0634    1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    2.8231    2.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104    3.7437    3.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    1.3824    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    1.4562    2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.3620    3.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -1.4804   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    0.0848   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -0.9696    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -0.0319   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    3.1105   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.0352   -6.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -1.2946   -7.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -3.0927   -5.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -2.5668   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    2.4303    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6024    3.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    3.2923    4.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035    4.1176    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    0.3814    4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -0.5992    3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    0.4655    4.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  5 17  1  0  0  0  0
 12 11  1  0  0  0  0
 17 18  2  0  0  0  0
 11 10  2  0  0  0  0
 18 21  1  0  0  0  0
 13 12  2  0  0  0  0
 21  3  2  0  0  0  0
 15 14  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
 14 13  1  0  0  0  0
  8  9  2  0  0  0  0
 15 16  1  0  0  0  0
  3  2  1  0  0  0  0
 10  8  1  0  0  0  0
 21 22  1  0  0  0  0
  8  7  1  0  0  0  0
  2  1  1  0  0  0  0
  7  6  2  0  0  0  0
 22 23  1  0  0  0  0
  6 16  1  0  0  0  0
 18 19  1  0  0  0  0
 15 10  1  0  0  0  0
 19 20  1  0  0  0  0
 13 31  1  0  0  0  0
 12 30  1  0  0  0  0
 11 29  1  0  0  0  0
 14 32  1  0  0  0  0
  7 28  1  0  0  0  0
 17 33  1  0  0  0  0
  4 27  1  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031197

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C([H])C([H])=C2C(=O)C([H])=C(OC2=C1[H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O5/c1-20-16-8-11(9-17(21-2)18(16)22-3)15-10-13(19)12-6-4-5-7-14(12)23-15/h4-10H,1-3H3

> <INCHI_KEY>
QCXAJQVDUHKDEL-UHFFFAOYSA-N

> <FORMULA>
C18H16O5

> <MOLECULAR_WEIGHT>
312.3166

> <EXACT_MASS>
312.099773622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.87435612191006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
3.22

> <JCHEM_LOGP>
2.494371301666667

> <ALOGPS_LOGS>
-4.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.541194545399868

> <JCHEM_PKA_STRONGEST_BASIC>
-4.401056206961653

> <JCHEM_POLAR_SURFACE_AREA>
53.99000000000001

> <JCHEM_REFRACTIVITY>
86.36079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4,5-trimethoxyphenyl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 39 41  0  0  0  0  0  0  0  0999 V2000
   -3.2318   -0.6102   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    0.0395    0.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    0.6404    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    0.5451   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.1881   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    1.0488   -1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    2.1011   -2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    1.9055   -3.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    2.8434   -4.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    0.5366   -4.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    0.2470   -5.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -1.0622   -6.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -2.0728   -5.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -1.7775   -4.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.4693   -3.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -0.2400   -2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    1.9355    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.0634    1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    2.8231    2.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104    3.7437    3.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    1.3824    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    1.4562    2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.3620    3.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -1.4804   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    0.0848   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -0.9696    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -0.0319   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    3.1105   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.0352   -6.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -1.2946   -7.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -3.0927   -5.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -2.5668   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    2.4303    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6024    3.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    3.2923    4.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035    4.1176    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    0.3814    4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -0.5992    3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    0.4655    4.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5 17  1  0
 12 11  1  0
 17 18  2  0
 11 10  2  0
 18 21  1  0
 13 12  2  0
 21  3  2  0
 15 14  2  0
  3  4  1  0
  4  5  2  0
 14 13  1  0
  8  9  2  0
 15 16  1  0
  3  2  1  0
 10  8  1  0
 21 22  1  0
  8  7  1  0
  2  1  1  0
  7  6  2  0
 22 23  1  0
  6 16  1  0
 18 19  1  0
 15 10  1  0
 19 20  1  0
 13 31  1  0
 12 30  1  0
 11 29  1  0
 14 32  1  0
  7 28  1  0
 17 33  1  0
  4 27  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 23 37  1  0
 23 38  1  0
 23 39  1  0
 20 34  1  0
 20 35  1  0
 20 36  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      -3.232  -0.610  -0.081  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.566   0.040   0.993  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.363   0.640   0.722  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.680   0.545  -0.496  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.555   1.188  -0.687  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.265   1.049  -1.974  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.831   2.101  -2.582  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.516   1.906  -3.870  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.043   2.843  -4.454  0.00  0.00           O+0
HETATM   10  C   UNK     0       2.527   0.537  -4.406  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.158   0.247  -5.619  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.152  -1.062  -6.103  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.520  -2.073  -5.375  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.891  -1.778  -4.163  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.896  -0.469  -3.680  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.260  -0.240  -2.485  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.099   1.936   0.367  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.419   2.063   1.581  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.059   2.823   2.525  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.210   3.744   3.208  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.790   1.382   1.770  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.446   1.456   2.977  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.052   0.362   3.806  0.00  0.00           C+0
HETATM   24  H   UNK     0      -2.664  -1.480  -0.426  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.432   0.085  -0.904  0.00  0.00           H+0
HETATM   26  H   UNK     0      -4.196  -0.970   0.292  0.00  0.00           H+0
HETATM   27  H   UNK     0      -1.092  -0.032  -1.319  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.814   3.111  -2.192  0.00  0.00           H+0
HETATM   29  H   UNK     0       3.651   1.035  -6.184  0.00  0.00           H+0
HETATM   30  H   UNK     0       3.642  -1.295  -7.046  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.518  -3.093  -5.753  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.401  -2.567  -3.599  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.061   2.430   0.258  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.823   4.602   3.500  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.180   3.292   4.124  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.604   4.118   2.576  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.025   0.381   4.003  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.341  -0.599   3.367  0.00  0.00           H+0
HETATM   39  H   UNK     0      -1.572   0.466   4.763  0.00  0.00           H+0
CONECT    1    2   24   25   26                                             
CONECT    2    3    1                                                       
CONECT    3   21    4    2                                                  
CONECT    4    3    5   27                                                  
CONECT    5    6   17    4                                                  
CONECT    6    5    7   16                                                  
CONECT    7    8    6   28                                                  
CONECT    8    9   10    7                                                  
CONECT    9    8                                                            
CONECT   10   11    8   15                                                  
CONECT   11   12   10   29                                                  
CONECT   12   11   13   30                                                  
CONECT   13   12   14   31                                                  
CONECT   14   15   13   32                                                  
CONECT   15   14   16   10                                                  
CONECT   16   15    6                                                       
CONECT   17    5   18   33                                                  
CONECT   18   17   21   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   34   35   36                                             
CONECT   21   18    3   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   37   38   39                                             
CONECT   24    1                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    4                                                            
CONECT   28    7                                                            
CONECT   29   11                                                            
CONECT   30   12                                                            
CONECT   31   13                                                            
CONECT   32   14                                                            
CONECT   33   17                                                            
CONECT   34   20                                                            
CONECT   35   20                                                            
CONECT   36   20                                                            
CONECT   37   23                                                            
CONECT   38   23                                                            
CONECT   39   23                                                            
MASTER        0    0    0    0    0    0    0    0   39    0   82    0
END

RDKit          3D

39 41  0  0  0  0  0  0  0  0999 V2000
   -3.2318   -0.6102   -0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5658    0.0395    0.9929 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    0.6404    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6803    0.5451   -0.4960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550    1.1881   -0.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646    1.0488   -1.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    2.1011   -2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5160    1.9055   -3.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    2.8434   -4.4535 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    0.5366   -4.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    0.2470   -5.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1523   -1.0622   -6.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198   -2.0728   -5.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8909   -1.7775   -4.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8957   -0.4693   -3.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604   -0.2400   -2.4854 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0985    1.9355    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4185    2.0634    1.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    2.8231    2.5245 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2104    3.7437    3.2075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904    1.3824    1.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4463    1.4562    2.9765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0522    0.3620    3.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -1.4804   -0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4316    0.0848   -0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1957   -0.9696    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -0.0319   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    3.1105   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.0352   -6.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -1.2946   -7.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -3.0927   -5.7532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012   -2.5668   -3.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0614    2.4303    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6024    3.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1796    3.2923    4.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035    4.1176    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    0.3814    4.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -0.5992    3.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5719    0.4655    4.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5 17  1  0
 12 11  1  0
 17 18  2  0
 11 10  2  0
 18 21  1  0
 13 12  2  0
 21  3  2  0
 15 14  2  0
  3  4  1  0
  4  5  2  0
 14 13  1  0
  8  9  2  0
 15 16  1  0
  3  2  1  0
 10  8  1  0
 21 22  1  0
  8  7  1  0
  2  1  1  0
  7  6  2  0
 22 23  1  0
  6 16  1  0
 18 19  1  0
 15 10  1  0
 19 20  1  0
 13 31  1  0
 12 30  1  0
 11 29  1  0
 14 32  1  0
  7 28  1  0
 17 33  1  0
  4 27  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
 23 37  1  0
 23 38  1  0
 23 39  1  0
 20 34  1  0
 20 35  1  0
 20 36  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
2-(3,4,5-Trimethoxyphenyl)-4H-1-benzopyran-4-one	HMDB
2-(3,4,5-Trimethoxyphenyl)-4H-chromen-4-one	HMDB
3',4',5'-Trimethoxyflavone	MeSH

Chemical Formula

C₁₈H₁₆O₅

Average Mass

312.3166 Da

Monoisotopic Mass

312.09977 Da

IUPAC Name

2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one

Traditional Name

2-(3,4,5-trimethoxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

[H]C1=C([H])C([H])=C2C(=O)C([H])=C(OC2=C1[H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C(OC([H])([H])[H])=C1[H]

InChI Identifier

InChI=1S/C18H16O5/c1-20-16-8-11(9-17(21-2)18(16)22-3)15-10-13(19)12-6-4-5-7-14(12)23-15/h4-10H,1-3H3

InChI Key

QCXAJQVDUHKDEL-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Primula veris	JEOL database	Budzianowski, J., et al, Phytochemistry 66, 1033 (2005)

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

Not Available

Substituents

Not Available

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	3.22	ALOGPS
logP	2.49	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	15.54	ChemAxon
pKa (Strongest Basic)	-4.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	53.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	86.36 m³·mol⁻¹	ChemAxon
Polarizability	32.87 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

HMDB0033639

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB011738

KNApSAcK ID

C00013299

Chemspider ID

294321

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

332208

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Alshammari MD, Kucheryavy PV, Ashpole NM, Colby DA: Synthesis, biological evaluation, and NMR studies of 3-fluorinated derivatives of 3',4',5'-trihydroxyflavone and 3',4',5'-trimethoxyflavone. Bioorg Med Chem Lett. 2021 Jan 15;32:127720. doi: 10.1016/j.bmcl.2020.127720. Epub 2020 Nov 28. [PubMed:33259925 ]
Luzny M, Tronina T, Kozlowska E, Dymarska M, Poplonski J, Lyczko J, Kostrzewa-Suslow E, Janeczko T: Biotransformation of Methoxyflavones by Selected Entomopathogenic Filamentous Fungi. Int J Mol Sci. 2020 Aug 25;21(17). pii: ijms21176121. doi: 10.3390/ijms21176121. [PubMed:32854359 ]
Ahmed SA, Kamel EM: Cytotoxic activities of flavonoids from Centaurea scoparia. ScientificWorldJournal. 2014;2014:274207. doi: 10.1155/2014/274207. Epub 2014 Jun 11. [PubMed:25114960 ]
Wang QH, Ao WL, Wang XL, Bao XH, Wang JH: Two new flavonoid glycosides from Artemisia frigida Willd. J Asian Nat Prod Res. 2010 Nov;12(11):950-4. doi: 10.1080/10286020.2010.510469. [PubMed:21061216 ]
Wu PL, Hsu YL, Zao CW, Damu AG, Wu TS: Constituents of Vittaria anguste-elongata and their biological activities. J Nat Prod. 2005 Aug;68(8):1180-4. doi: 10.1021/np050060o. [PubMed:16124757 ]
Budzianowski, J., et al. (2005). Budzianowski, J., et al, Phytochemistry 66, 1033 (2005) . Phytochem..

Showing NP-Card for 3',4',5'-trimethoxyflavone (NP0031197)

MOL for NP0031197 (3',4',5'-trimethoxyflavone)

3D MOL for NP0031197 (3',4',5'-trimethoxyflavone)

3D SDF for NP0031197 (3',4',5'-trimethoxyflavone)

3D-SDF for NP0031197 (3',4',5'-trimethoxyflavone)

PDB for NP0031197 (3',4',5'-trimethoxyflavone)

3D PDB for NP0031197 (3',4',5'-trimethoxyflavone)

SMILES for NP0031197 (3',4',5'-trimethoxyflavone)

INCHI for NP0031197 (3',4',5'-trimethoxyflavone)

Structure for NP0031197 (3',4',5'-trimethoxyflavone)

3D Structure for NP0031197 (3',4',5'-trimethoxyflavone)