3-[4-[[(1R)-6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxybenzaldehyde

Details

• Internal ID: 391ae8b3-a73d-4df4-8119-22a06b85f640
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 3-[4-[[(1R)-6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxybenzaldehyde
• SMILES (Canonical): CN1CCC2=CC(=C(C(=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C=O)OC)OC5=C(C=C6CCN(C(=O)C6=C5)C)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C(=C2[C@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C=O)OC)OC5=C(C=C6CCN(C(=O)C6=C5)C)OC)OC)OC
• InChI: InChI=1S/C38H40N2O8/c1-39-15-14-26-20-34(45-5)36(46-6)37(48-33-21-28-25(19-31(33)44-4)13-16-40(2)38(28)42)35(26)29(39)17-23-7-10-27(11-8-23)47-32-18-24(22-41)9-12-30(32)43-3/h7-12,18-22,29H,13-17H2,1-6H3/t29-/m1/s1
• InChI Key: CCLPJGYXMUPSKC-GDLZYMKVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₀N₂O₈
• Molecular Weight: 652.70 g/mol
• Exact Mass: 652.27846624 g/mol
• Topological Polar Surface Area (TPSA): 96.00 Ų
• XlogP: 5.70

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	98.64%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.55%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.78%	91.49%
CHEMBL4208	P20618	Proteasome component C5	95.30%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.89%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.66%	95.89%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.01%	93.40%
CHEMBL2581	P07339	Cathepsin D	92.61%	98.95%
CHEMBL5747	Q92793	CREB-binding protein	92.43%	95.12%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.08%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.03%	99.17%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	90.31%	90.95%
CHEMBL2535	P11166	Glucose transporter	89.94%	98.75%
CHEMBL4040	P28482	MAP kinase ERK2	88.03%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.35%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.58%	92.94%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	86.39%	95.53%
CHEMBL261	P00915	Carbonic anhydrase I	86.27%	96.76%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.58%	80.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.20%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	84.24%	91.03%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.37%	90.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.04%	93.00%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	82.20%	91.43%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.10%	95.78%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.02%	92.62%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.46%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.28%	96.00%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	81.10%	95.34%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.03%	94.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.51%	96.67%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	80.39%	92.38%

Plants that contains it

• Gyrocarpus americanus

Cross-Links

• PubChem: 13994701
• LOTUS: LTS0237585
• wikiData: Q104953461