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

Details

• Internal ID: a8528e07-f318-4d68-8157-0eccb1ed1aeb
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenol
• SMILES (Canonical): CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)CC5C6=CC(=C(C=C6CCN5C)OC)OC)O)OC)OC
• InChI: InChI=1S/C38H44N2O6/c1-39-15-13-26-20-35(42-3)37(44-5)22-29(26)31(39)17-24-7-10-28(11-8-24)46-34-19-25(9-12-33(34)41)18-32-30-23-38(45-6)36(43-4)21-27(30)14-16-40(32)2/h7-12,19-23,31-32,41H,13-18H2,1-6H3
• InChI Key: AQASRZOCERRGBL-UHFFFAOYSA-N
• Popularity: 91 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₄₄N₂O₆
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.31993713 g/mol
• Topological Polar Surface Area (TPSA): 72.90 Ų
• XlogP: 6.70

Synonyms

• NSC36413
• 4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2-[4-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenoxy]phenol
• NSC-36413
• 4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-[4-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]phenol
• CHEMBL1995008
• 4-[[(1R)-1,2,3,4-Tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]-2-[4-[[(1R)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]phenol
• BCP30798
• AKOS015897174
• LS-15406
• NCI60_003351
• A870987
• B2703-465210
• Phenol,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]-2-[4-[(1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl)methyl]phenoxy]-, [R-(R*,R*)]-

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	99.13%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.14%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.06%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.99%	91.11%
CHEMBL4208	P20618	Proteasome component C5	93.97%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.20%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.83%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.96%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.57%	94.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	91.20%	93.99%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	91.16%	91.03%
CHEMBL2535	P11166	Glucose transporter	90.40%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.50%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	88.79%	91.49%
CHEMBL261	P00915	Carbonic anhydrase I	88.65%	96.76%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.88%	86.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.72%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.66%	92.94%
CHEMBL2056	P21728	Dopamine D1 receptor	86.36%	91.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	84.18%	91.79%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.17%	93.40%
CHEMBL5747	Q92793	CREB-binding protein	83.97%	95.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.54%	94.45%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	82.61%	90.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.59%	99.15%

Plants that contains it

• Menispermum canadense
• Menispermum dauricum
• Nelumbo nucifera

Cross-Links

• PubChem: 235244
• LOTUS: LTS0229813
• wikiData: Q104916687