9-[3-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,6-dimethoxyphenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline

Details

• Internal ID: eb8a1def-5cb8-4406-b4bf-13f52ac88ef4
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: 9-[3-[(6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl)methyl]-2,6-dimethoxyphenoxy]-1,2,3,10-tetramethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
• SMILES (Canonical): CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=CC(=C5OC)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC5=C(C=CC(=C5OC)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC
• InChI: InChI=1S/C42H50N2O9/c1-43-15-13-23-19-32(46-4)33(47-5)21-27(23)29(43)17-24-11-12-31(45-3)40(38(24)49-7)53-35-20-25-18-30-36-26(14-16-44(30)2)39(50-8)42(52-10)41(51-9)37(36)28(25)22-34(35)48-6/h11-12,19-22,29-30H,13-18H2,1-10H3
• InChI Key: CNYFQVMMOGAYJM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₅₀N₂O₉
• Molecular Weight: 726.90 g/mol
• Exact Mass: 726.35163118 g/mol
• Topological Polar Surface Area (TPSA): 89.60 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	99.25%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.19%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	95.68%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	95.42%	91.00%
CHEMBL5747	Q92793	CREB-binding protein	95.27%	95.12%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.95%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.46%	89.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.70%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.39%	95.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.32%	95.89%
CHEMBL4208	P20618	Proteasome component C5	91.03%	90.00%
CHEMBL2535	P11166	Glucose transporter	90.17%	98.75%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	89.78%	91.79%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.75%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.58%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.53%	92.62%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	85.74%	92.38%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.44%	89.50%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	83.32%	83.14%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.14%	96.09%
CHEMBL202	P00374	Dihydrofolate reductase	83.13%	89.92%
CHEMBL3438	Q05513	Protein kinase C zeta	83.07%	88.48%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.41%	91.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.34%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.31%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.98%	93.40%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.71%	93.99%
CHEMBL4302	P08183	P-glycoprotein 1	81.19%	92.98%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.67%	85.83%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.54%	95.78%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.40%	95.53%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.23%	94.00%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	80.23%	91.43%

Plants that contains it

• Thalictrum przewalskii

Cross-Links

• PubChem: 162904582
• LOTUS: LTS0100297
• wikiData: Q104966437