Galipinine

Details

• Internal ID: 27d7e16c-f866-46be-aa90-42a23c52a837
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Hydroquinolines
• IUPAC Name: (2S)-2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3,4-dihydro-2H-quinoline
• SMILES (Canonical): CN1C(CCC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4
• SMILES (Isomeric): CN1[C@H](CCC2=CC=CC=C21)CCC3=CC4=C(C=C3)OCO4
• InChI: InChI=1S/C19H21NO2/c1-20-16(10-8-15-4-2-3-5-17(15)20)9-6-14-7-11-18-19(12-14)22-13-21-18/h2-5,7,11-12,16H,6,8-10,13H2,1H3/t16-/m0/s1
• InChI Key: QRYQKXWZOXSQAJ-INIZCTEOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₁NO₂
• Molecular Weight: 295.40 g/mol
• Exact Mass: 295.157228913 g/mol
• Topological Polar Surface Area (TPSA): 21.70 Ų
• XlogP: 4.60

Synonyms

• QRYQKXWZOXSQAJ-INIZCTEOSA-N

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	97.75%	98.95%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	97.30%	93.40%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.07%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.94%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.93%	96.77%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.60%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.35%	95.56%
CHEMBL5805	Q9NR97	Toll-like receptor 8	91.13%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.82%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.46%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.56%	94.80%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	88.39%	91.43%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.34%	97.25%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.45%	92.62%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	86.58%	81.29%
CHEMBL226	P30542	Adenosine A1 receptor	86.28%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.18%	95.89%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	83.13%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.32%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.07%	94.45%

Plants that contains it

• Angostura trifoliata

Cross-Links

• PubChem: 91749530
• LOTUS: LTS0019050
• wikiData: Q104375383