3-methoxy-2-(12-oxotridecyl)-3H-quinolin-4-one

Details

• Internal ID: d7f027d3-ec8b-4591-be21-63268e180f62
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Hydroquinolines
• IUPAC Name: 3-methoxy-2-(12-oxotridecyl)-3H-quinolin-4-one
• SMILES (Canonical): CC(=O)CCCCCCCCCCCC1=NC2=CC=CC=C2C(=O)C1OC
• SMILES (Isomeric): CC(=O)CCCCCCCCCCCC1=NC2=CC=CC=C2C(=O)C1OC
• InChI: InChI=1S/C23H33NO3/c1-18(25)14-10-8-6-4-3-5-7-9-11-17-21-23(27-2)22(26)19-15-12-13-16-20(19)24-21/h12-13,15-16,23H,3-11,14,17H2,1-2H3
• InChI Key: JMJPYVPPUKUIOK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₃NO₃
• Molecular Weight: 371.50 g/mol
• Exact Mass: 371.24604391 g/mol
• Topological Polar Surface Area (TPSA): 55.70 Ų
• XlogP: 5.40

Synonyms

There are no found synonyms.

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.48%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.25%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.03%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.96%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.96%	99.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.93%	82.69%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.19%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.66%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.40%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	82.36%	94.73%

Plants that contains it

• Sohnreyia excelsa

Cross-Links

• PubChem: 86066327
• LOTUS: LTS0149938
• wikiData: Q105131469