4,7,8-trimethyl-3-(3-methylbut-2-enyl)-1H-quinolin-2-one

Details

• Internal ID: cf8eb46d-666e-4e81-ad77-64d3b4277fd5
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives
• IUPAC Name: 4,7,8-trimethyl-3-(3-methylbut-2-enyl)-1H-quinolin-2-one
• SMILES (Canonical): CC1=C(C2=C(C=C1)C(=C(C(=O)N2)CC=C(C)C)C)C
• SMILES (Isomeric): CC1=C(C2=C(C=C1)C(=C(C(=O)N2)CC=C(C)C)C)C
• InChI: InChI=1S/C17H21NO/c1-10(2)6-8-15-13(5)14-9-7-11(3)12(4)16(14)18-17(15)19/h6-7,9H,8H2,1-5H3,(H,18,19)
• InChI Key: KYJFVUCTTPMUHL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₁NO
• Molecular Weight: 255.35 g/mol
• Exact Mass: 255.162314293 g/mol
• Topological Polar Surface Area (TPSA): 29.10 Ų
• XlogP: 3.90

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
CHEMBL2581	P07339	Cathepsin D	95.49%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.79%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.33%	94.45%
CHEMBL255	P29275	Adenosine A2b receptor	91.22%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	90.49%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.42%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	84.29%	94.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.61%	89.34%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.65%	97.28%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.51%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.29%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.59%	89.62%
CHEMBL1929	P47989	Xanthine dehydrogenase	80.06%	96.12%

Plants that contains it

• Dictamnus albus

Cross-Links

• PubChem: 163073196
• LOTUS: LTS0046422
• wikiData: Q105147743