Flazine methyl ether

Details

• Internal ID: 9fe93b7e-6424-452c-be0a-bd0aa0dca36a
• Taxonomy: Alkaloids and derivatives > Harmala alkaloids
• IUPAC Name: 1-[5-(methoxymethyl)furan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
• SMILES (Canonical): COCC1=CC=C(O1)C2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3
• SMILES (Isomeric): COCC1=CC=C(O1)C2=C3C(=CC(=N2)C(=O)O)C4=CC=CC=C4N3
• InChI: InChI=1S/C18H14N2O4/c1-23-9-10-6-7-15(24-10)17-16-12(8-14(20-17)18(21)22)11-4-2-3-5-13(11)19-16/h2-8,19H,9H2,1H3,(H,21,22)
• InChI Key: DTVVELLZKPXBHH-UHFFFAOYSA-N
• Popularity: 1,461 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₄N₂O₄
• Molecular Weight: 322.30 g/mol
• Exact Mass: 322.09535693 g/mol
• Topological Polar Surface Area (TPSA): 88.40 Ų
• XlogP: 2.60

Synonyms

• O-Methylflazine
• CHEBI:175110
• DTXSID201148667
• Diethylaminoethyldiphenylpropyl Acetate
• 1-[5-(Methoxymethyl)-2-furanyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
• 1-[5-(methoxymethyl)uran-2-yl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
• 159898-11-0

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	95.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.06%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.95%	94.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	90.49%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.15%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.07%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.40%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.32%	94.62%
CHEMBL1781	P11387	DNA topoisomerase I	87.83%	97.00%
CHEMBL2581	P07339	Cathepsin D	87.50%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.75%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.76%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	85.09%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.98%	96.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.25%	91.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.44%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.57%	94.45%
CHEMBL2047	Q96RI1	Bile acid receptor FXR	81.58%	96.10%

Plants that contains it

• Ribes nigrum

Cross-Links

• PubChem: 131751427
• LOTUS: LTS0252405
• wikiData: Q104989044