4-methoxy-3-[4-[[4-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenoxy]benzaldehyde

Details

• Internal ID: 8ab9df67-a9c5-4573-a19b-6400a3793e53
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 4-methoxy-3-[4-[[4-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyl]phenoxy]benzaldehyde
• InChI: InChI=1S/C37H36N2O8/c1-38-13-12-25-18-33-35(45-21-44-33)36(47-32-19-27-24(17-30(32)43-4)11-14-39(2)37(27)41)34(25)28(38)15-22-5-8-26(9-6-22)46-31-16-23(20-40)7-10-29(31)42-3/h5-10,16-20,28H,11-15,21H2,1-4H3
• InChI Key: ZYINZEUJUZRZKV-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₆N₂O₈
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.24716611 g/mol
• Topological Polar Surface Area (TPSA): 96.00 Ų
• XlogP: 5.60

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.82%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	98.43%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.28%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.34%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.89%	86.33%
CHEMBL4208	P20618	Proteasome component C5	95.00%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	94.59%	93.40%
CHEMBL2581	P07339	Cathepsin D	94.05%	98.95%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	93.88%	90.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.99%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.93%	92.62%
CHEMBL4040	P28482	MAP kinase ERK2	91.69%	83.82%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.03%	95.89%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	90.39%	96.69%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.33%	94.00%
CHEMBL5747	Q92793	CREB-binding protein	90.07%	95.12%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	89.78%	95.78%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.73%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.96%	97.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.85%	80.78%
CHEMBL2535	P11166	Glucose transporter	86.67%	98.75%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	85.98%	95.53%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.67%	91.11%
CHEMBL5555	O00767	Acyl-CoA desaturase	84.88%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.84%	94.45%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	84.84%	91.43%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.83%	89.50%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	82.75%	96.09%
CHEMBL3474	P14555	Phospholipase A2 group IIA	82.59%	94.05%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.78%	95.17%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	81.70%	82.67%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.63%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.62%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.60%	96.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.60%	97.14%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.33%	90.24%
CHEMBL261	P00915	Carbonic anhydrase I	81.12%	96.76%
CHEMBL4330	Q9NS75	Cysteinyl leukotriene receptor 2	80.71%	98.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.66%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162999002
• LOTUS: LTS0080489
• wikiData: Q105386182