2-methoxy-5-[[6-methoxy-2-methyl-7-[2,3,4-trimethoxy-5-[(5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol

Details

• Internal ID: 9caf3d1a-2c09-4df8-91d0-c7529626b41f
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 2-methoxy-5-[[6-methoxy-2-methyl-7-[2,3,4-trimethoxy-5-[(5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenol
• SMILES (Canonical): CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC4=C(C(=C(C(=C4)CC5C6=CC(=C(C(=C6CCN5C)OC)OC)OC)OC)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)O)OC4=C(C(=C(C(=C4)CC5C6=CC(=C(C(=C6CCN5C)OC)OC)OC)OC)OC)OC)OC
• InChI: InChI=1S/C42H52N2O10/c1-43-15-13-25-20-34(47-4)35(22-28(25)30(43)17-24-11-12-33(46-3)32(45)18-24)54-37-21-26(38(49-6)42(53-10)41(37)52-9)19-31-29-23-36(48-5)40(51-8)39(50-7)27(29)14-16-44(31)2/h11-12,18,20-23,30-31,45H,13-17,19H2,1-10H3
• InChI Key: IJVBJQZGTABEMP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₂N₂O₁₀
• Molecular Weight: 744.90 g/mol
• Exact Mass: 744.36219586 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 6.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.42%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.48%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.08%	98.95%
CHEMBL261	P00915	Carbonic anhydrase I	94.66%	96.76%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	93.27%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.40%	93.99%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.84%	94.00%
CHEMBL2535	P11166	Glucose transporter	90.58%	98.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.46%	93.40%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.44%	95.89%
CHEMBL4208	P20618	Proteasome component C5	90.27%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.25%	94.45%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.31%	92.62%
CHEMBL2056	P21728	Dopamine D1 receptor	89.14%	91.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.88%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.83%	86.33%
CHEMBL5747	Q92793	CREB-binding protein	87.61%	95.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.56%	99.17%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.80%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	86.76%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.46%	97.25%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	85.36%	91.79%
CHEMBL217	P14416	Dopamine D2 receptor	83.24%	95.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.71%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.86%	92.94%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	80.85%	92.68%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	80.62%	90.95%
CHEMBL5555	O00767	Acyl-CoA desaturase	80.50%	97.50%

Plants that contains it

• Isopyrum thalictroides

Cross-Links

• PubChem: 163003243
• LOTUS: LTS0070396
• wikiData: Q105114162