5,7-Dihydroxy-3,3',4'-trimethoxyflavone

Details

• Internal ID: dc62ade8-e7be-4f61-a933-363a4f11efa9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 4-O-methylated flavonoids
• IUPAC Name: 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one
• SMILES (Canonical): COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC)OC
• InChI: InChI=1S/C18H16O7/c1-22-12-5-4-9(6-13(12)23-2)17-18(24-3)16(21)15-11(20)7-10(19)8-14(15)25-17/h4-8,19-20H,1-3H3
• InChI Key: TWMBFWDMMIGYEO-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₇
• Molecular Weight: 344.30 g/mol
• Exact Mass: 344.08960285 g/mol
• Topological Polar Surface Area (TPSA): 94.40 Ų
• XlogP: 3.10

Synonyms

• 5,7-Dihydroxy-3,3',4'-trimethoxyflavone
• Quercetin 3,3',4'-trimethyl ether
• NSC-168804
• 4H-1-Benzopyran-4-one, 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-
• 2-(3,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxychromen-4-one
• 2-(3,4-Dimethoxy-phenyl)-5,7-dihydroxy-3-methoxy-chromen-4-one
• 429X56Q8K5
• 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-1-benzopyran-4-one
• UNII-429X56Q8K5
• NSC168804
• NSC 168804
• 5,7-Dihydroxy-3,3',4'-trimethoxy flavone
• 5,3',4'-trimethoxy flavone
• CHEMBL350720
• SCHEMBL1252875
• DTXSID20163080
• TWMBFWDMMIGYEO-UHFFFAOYSA-N
• 2-(3,4-Dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-4H-chromen-4-one
• LMPK12112768
• AKOS015963920
• 2-(3,4-Dimethoxy-phenyl)-5,7-dihydroxy-
• FLAVONE, 5,7-DIHYDROXY-3,3',4'-TRIMETHOXY-
• Q27258520
• 4H-1-Benzopyran-4-one,4-dimethoxyphenyl)-5,7-dihydroxy-3-methoxy-
• 5,7-dihydroxy-3-methoxy-2-(3,4-dimethoxyphenyl)-4H-chromen-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.40%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.82%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	94.52%	96.12%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.12%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.11%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.70%	95.56%
CHEMBL3194	P02766	Transthyretin	88.75%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.22%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.80%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.51%	95.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.42%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	83.38%	90.20%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.87%	99.15%
CHEMBL2717	Q9HCR9	Phosphodiesterase 11A	82.77%	85.00%
CHEMBL4208	P20618	Proteasome component C5	82.18%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	82.11%	93.99%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	81.96%	98.11%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.64%	93.65%
CHEMBL3401	O75469	Pregnane X receptor	81.60%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.27%	99.23%

Plants that contains it

• Artemisia campestris
• Artemisia schimperi
• Chrysothamnus viscidiflorus
• Eucryphia milliganii
• Grindelia hirsutula
• Mimulus lewisii
• Pulicaria canariensis

Cross-Links

• PubChem: 5383438
• LOTUS: LTS0105772
• wikiData: Q27258520