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

Details

• Internal ID: 3d003130-2afe-4d72-a287-833e48e3d074
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 4-O-methylated flavonoids
• IUPAC Name: 2-(3,4,5-trimethoxyphenyl)chromen-4-one
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=CC=CC=C3O2
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=CC=CC=C3O2
• InChI: 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
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₆O₅
• Molecular Weight: 312.30 g/mol
• Exact Mass: 312.09977361 g/mol
• Topological Polar Surface Area (TPSA): 54.00 Ų
• XlogP: 3.50

Synonyms

• 2-(3,4,5-Trimethoxyphenyl)-4H-chromen-4-one
• 2-(3,4,5-trimethoxyphenyl)chromen-4-one
• 3',4',5'-Trimethoxyflavone
• ZP0OD925FK
• CHEMBL307856
• 2-(3,4,5-Trimethoxyphenyl)-4H-1-Benzopyran-4-one
• NSC 328186
• UNII-ZP0OD925FK
• 3',4',5'-Trimethoxyflavon
• SCHEMBL9528168
• 4H-1-Benzopyran-4-one, 2-(3,4,5-trimethoxyphenyl)-
• DTXSID70218099
• CHEBI:174984
• QCXAJQVDUHKDEL-UHFFFAOYSA-N
• BDBM50011428
• LMPK12110112
• MFCD00024066
• AKOS002279679
• BS-24480
• NCI60_002851
• CS-0206585
• 2-(3,4,5-Trimethoxy-phenyl)-chromen-4-one
• A867177
• 3 inverted exclamation marka,4 inverted exclamation marka,5 inverted exclamation marka-Trimethoxyflavone

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.43%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.42%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.25%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	94.32%	92.98%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.70%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.75%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.73%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.63%	98.95%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	86.21%	94.03%
CHEMBL3192	Q9BY41	Histone deacetylase 8	85.58%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.05%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.57%	95.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.20%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.58%	92.62%
CHEMBL1907	P15144	Aminopeptidase N	81.96%	93.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.39%	96.00%

Plants that contains it

• Primula veris

Cross-Links

• PubChem: 332208
• LOTUS: LTS0220312
• wikiData: Q83094863