[2-[(10R)-10-acetyloxyundecyl]-4-oxoquinolin-1-yl]methyl acetate

Details

• Internal ID: 3324cb65-6718-4dc8-962b-fd0d9a7e63ff
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones
• IUPAC Name: [2-[(10R)-10-acetyloxyundecyl]-4-oxoquinolin-1-yl]methyl acetate
• InChI: InChI=1S/C25H35NO5/c1-19(31-21(3)28)13-9-7-5-4-6-8-10-14-22-17-25(29)23-15-11-12-16-24(23)26(22)18-30-20(2)27/h11-12,15-17,19H,4-10,13-14,18H2,1-3H3/t19-/m1/s1
• InChI Key: JPBCINJJQWGVGX-LJQANCHMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₅NO₅
• Molecular Weight: 429.50 g/mol
• Exact Mass: 429.25152322 g/mol
• Topological Polar Surface Area (TPSA): 72.90 Ų
• XlogP: 6.10

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
CHEMBL4040	P28482	MAP kinase ERK2	99.14%	83.82%
CHEMBL2581	P07339	Cathepsin D	98.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.61%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.50%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.28%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.25%	89.00%
CHEMBL240	Q12809	HERG	88.48%	89.76%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.95%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.93%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	86.33%	94.73%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.43%	82.69%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.78%	97.21%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.65%	93.99%
CHEMBL255	P29275	Adenosine A2b receptor	82.79%	98.59%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	82.64%	89.44%
CHEMBL1937	Q92769	Histone deacetylase 2	82.60%	94.75%
CHEMBL2535	P11166	Glucose transporter	80.44%	98.75%
CHEMBL2885	P07451	Carbonic anhydrase III	80.17%	87.45%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.11%	89.62%

Plants that contains it

• Samadera bidwillii

Cross-Links

• PubChem: 162962967
• LOTUS: LTS0107496
• wikiData: Q105132638