2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-[6-[[2,3-dimethoxy-4-[(5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl]methyl]-1,3-benzodioxol-5-yl]acetaldehyde

Details

• Internal ID: 35021948-9e3f-40f4-903a-3964ee677c5c
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 2-(6,7-dimethoxy-3,4-dihydro-2H-isoquinolin-1-ylidene)-2-[6-[[2,3-dimethoxy-4-[(5,6,7-trimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]phenyl]methyl]-1,3-benzodioxol-5-yl]acetaldehyde
• SMILES (Canonical): CN1CCC2=C(C(=C(C=C2C1CC3=C(C(=C(C=C3)CC4=CC5=C(C=C4C(=C6C7=CC(=C(C=C7CCN6)OC)OC)C=O)OCO5)OC)OC)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=C(C(=C(C=C2C1CC3=C(C(=C(C=C3)CC4=CC5=C(C=C4C(=C6C7=CC(=C(C=C7CCN6)OC)OC)C=O)OCO5)OC)OC)OC)OC)OC
• InChI: InChI=1S/C43H48N2O10/c1-45-14-12-28-31(21-38(49-4)43(53-8)42(28)52-7)33(45)16-26-10-9-25(40(50-5)41(26)51-6)15-27-18-36-37(55-23-54-36)19-29(27)32(22-46)39-30-20-35(48-3)34(47-2)17-24(30)11-13-44-39/h9-10,17-22,33,44H,11-16,23H2,1-8H3
• InChI Key: YFNGFDLAUMVQDZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₄₈N₂O₁₀
• Molecular Weight: 752.80 g/mol
• Exact Mass: 752.33089573 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 6.70

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
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	99.30%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.78%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.22%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.04%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.42%	91.11%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.70%	92.62%
CHEMBL4208	P20618	Proteasome component C5	91.63%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.59%	86.33%
CHEMBL2535	P11166	Glucose transporter	90.46%	98.75%
CHEMBL2413	P32246	C-C chemokine receptor type 1	89.15%	89.50%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	88.75%	82.67%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.74%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.27%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.54%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.43%	89.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.19%	93.40%
CHEMBL5747	Q92793	CREB-binding protein	84.27%	95.12%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.02%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.04%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.71%	95.89%
CHEMBL2056	P21728	Dopamine D1 receptor	82.69%	91.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.04%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.48%	100.00%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.53%	85.83%

Plants that contains it

• Isopyrum thalictroides

Cross-Links

• PubChem: 163079535
• LOTUS: LTS0078990
• wikiData: Q105368091