methyl 3-[4-[[(1S)-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-hydroxybenzoate

Details

• Internal ID: 0a5ef109-84fc-4e00-ade3-7a42e1b79275
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: methyl 3-[4-[[(1S)-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-hydroxybenzoate
• SMILES (Canonical): CN1CCC2=CC(=C(C(=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C(=O)OC)O)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)O)OC5=C(C=C6CCN(C(=O)C6=C5)C)OC)OC)OC
• InChI: InChI=1S/C38H40N2O9/c1-39-15-14-24-19-33(45-4)35(46-5)36(49-32-21-27-23(18-31(32)44-3)13-16-40(2)37(27)42)34(24)28(39)17-22-7-10-26(11-8-22)48-30-20-25(38(43)47-6)9-12-29(30)41/h7-12,18-21,28,41H,13-17H2,1-6H3/t28-/m0/s1
• InChI Key: ZDYMPVYROQQXLO-NDEPHWFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₀N₂O₉
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.27338086 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 5.70

Synonyms

• C38H40N2O9
• DTXSID501098843
• Methyl 4-hydroxy-3-[4-[[(1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-8-[(1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-oxo-7-isoquinolinyl)oxy]-1-isoquinolinyl]methyl]phenoxy]benzoate

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
CHEMBL4208	P20618	Proteasome component C5	98.07%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.74%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.46%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.18%	93.99%
CHEMBL2535	P11166	Glucose transporter	95.91%	98.75%
CHEMBL1951	P21397	Monoamine oxidase A	95.65%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.91%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.34%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.93%	94.00%
CHEMBL4040	P28482	MAP kinase ERK2	92.42%	83.82%
CHEMBL261	P00915	Carbonic anhydrase I	92.21%	96.76%
CHEMBL2581	P07339	Cathepsin D	92.12%	98.95%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.72%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.59%	86.33%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.46%	91.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.32%	92.62%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	87.40%	91.79%
CHEMBL221	P23219	Cyclooxygenase-1	87.19%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.87%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.93%	90.71%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	85.59%	92.67%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	85.43%	93.40%
CHEMBL340	P08684	Cytochrome P450 3A4	84.71%	91.19%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.61%	91.07%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.59%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.06%	94.33%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	83.53%	96.69%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	83.17%	90.95%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.87%	80.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.86%	97.09%
CHEMBL2056	P21728	Dopamine D1 receptor	80.35%	91.00%

Plants that contains it

• Berberis vulgaris

Cross-Links

• PubChem: 11308369
• LOTUS: LTS0041015
• wikiData: Q105372871