Aspernigerin

Details

• Internal ID: 587c864c-8758-4c49-82dd-1180bed38c2e
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Hydroquinolines
• IUPAC Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone
• InChI: InChI=1S/C26H32N4O2/c31-25(29-13-5-9-21-7-1-3-11-23(21)29)19-27-15-17-28(18-16-27)20-26(32)30-14-6-10-22-8-2-4-12-24(22)30/h1-4,7-8,11-12H,5-6,9-10,13-20H2
• InChI Key: YGKRJEXYSRSPEU-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂N₄O₂
• Molecular Weight: 432.60 g/mol
• Exact Mass: 432.25252628 g/mol
• Topological Polar Surface Area (TPSA): 47.10 Ų
• XlogP: 3.00

Synonyms

• DTXSID201129332
• 903547-13-7
• Z50119371
• Quinoline, 1,1'-[1,4-piperazinediylbis(1-oxo-2,1-ethanediyl)]bis[1,2,3,4-tetrahydro-
• 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]piperazin-1-yl]ethanone

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	96.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.75%	95.56%
CHEMBL217	P14416	Dopamine D2 receptor	89.72%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.41%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.45%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.71%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11561081
• LOTUS: LTS0187259
• wikiData: Q75057998