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

Details

• Internal ID: 107af3d9-f242-4fe8-bd8f-ee799f5011a6
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: (6aS)-9-[6-[[(1S)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2,3-dimethoxyphenoxy]-1,2,10-trimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline
• SMILES (Canonical): CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)CC6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC5=C(C=CC(=C5OC)OC)C[C@H]6C7=CC(=C(C=C7CCN6C)OC)OC)OC)OC
• InChI: InChI=1S/C41H48N2O8/c1-42-14-12-23-18-32(45-4)33(46-5)21-27(23)29(42)16-25-10-11-31(44-3)41(50-9)39(25)51-35-20-26-17-30-37-24(13-15-43(30)2)19-36(48-7)40(49-8)38(37)28(26)22-34(35)47-6/h10-11,18-22,29-30H,12-17H2,1-9H3/t29-,30-/m0/s1
• InChI Key: UNAWQKTWGFQKSW-KYJUHHDHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₈N₂O₈
• Molecular Weight: 696.80 g/mol
• Exact Mass: 696.34106649 g/mol
• Topological Polar Surface Area (TPSA): 80.30 Ų
• XlogP: 6.70

Synonyms

• 62751-64-8
• (6aS)-9-[2,3-Dimethoxy-6-[[(1S)-1,2,3,4-tetrahydro-6,7-dimethoxy-2-methyl-1-isoquinolinyl]methyl]phenoxy]-5,6,6a,7-tetrahydro-1,2,10-trimethoxy-6-methyl-4H-dibenzo[de,g]quinoline

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	99.30%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.55%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	95.21%	89.62%
CHEMBL2581	P07339	Cathepsin D	95.03%	98.95%
CHEMBL217	P14416	Dopamine D2 receptor	94.86%	95.62%
CHEMBL2056	P21728	Dopamine D1 receptor	94.09%	91.00%
CHEMBL5747	Q92793	CREB-binding protein	93.67%	95.12%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.32%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.86%	86.33%
CHEMBL261	P00915	Carbonic anhydrase I	90.40%	96.76%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.21%	93.99%
CHEMBL2535	P11166	Glucose transporter	89.76%	98.75%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	89.67%	91.79%
CHEMBL4208	P20618	Proteasome component C5	87.85%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.19%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.97%	92.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.85%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.59%	95.56%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	85.87%	92.38%
CHEMBL3438	Q05513	Protein kinase C zeta	85.09%	88.48%
CHEMBL202	P00374	Dihydrofolate reductase	85.03%	89.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.79%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.36%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.32%	95.78%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	81.90%	96.09%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.30%	89.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.02%	97.09%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	80.14%	91.03%

Plants that contains it

• Thalictrum revolutum

Cross-Links

• PubChem: 102077163
• LOTUS: LTS0071013
• wikiData: Q105275879