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

Details

• Internal ID: 69ec9dac-26ce-446e-850e-a9a2ce75ce7c
• Taxonomy: Alkaloids and derivatives > Aporphines
• IUPAC Name: (6aS)-9-[3-[[(1R)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-2-methoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol
• SMILES (Canonical): CN1CCC2=CC(=C(C3=C2C1CC4=CC(=C(C=C43)O)OC5=CC=CC(=C5)CC6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC
• SMILES (Isomeric): CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)O)OC5=CC=CC(=C5)C[C@@H]6C7=CC(=C(C=C7CCN6C)OC)OC)O)OC
• InChI: InChI=1S/C37H40N2O6/c1-38-11-9-22-16-32(42-3)33(43-4)20-26(22)28(38)14-21-7-6-8-25(13-21)45-31-18-24-15-29-35-23(10-12-39(29)2)17-34(44-5)37(41)36(35)27(24)19-30(31)40/h6-8,13,16-20,28-29,40-41H,9-12,14-15H2,1-5H3/t28-,29+/m1/s1
• InChI Key: JAOSHGWBZGBZIH-WDYNHAJCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₄₀N₂O₆
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.28863700 g/mol
• Topological Polar Surface Area (TPSA): 83.90 Ų
• XlogP: 6.10

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	99.47%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.99%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.45%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.80%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.48%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	95.47%	95.89%
CHEMBL2056	P21728	Dopamine D1 receptor	95.10%	91.00%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	94.97%	91.79%
CHEMBL2535	P11166	Glucose transporter	94.47%	98.75%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	94.13%	95.34%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.87%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.58%	86.33%
CHEMBL261	P00915	Carbonic anhydrase I	92.01%	96.76%
CHEMBL217	P14416	Dopamine D2 receptor	91.86%	95.62%
CHEMBL3192	Q9BY41	Histone deacetylase 8	90.81%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.71%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.43%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	89.92%	92.62%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.29%	99.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.77%	99.17%
CHEMBL3438	Q05513	Protein kinase C zeta	87.38%	88.48%
CHEMBL4208	P20618	Proteasome component C5	87.30%	90.00%
CHEMBL4422	O14842	Free fatty acid receptor 1	85.93%	93.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.81%	92.94%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.65%	99.15%
CHEMBL5747	Q92793	CREB-binding protein	84.57%	95.12%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	84.55%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	83.32%	91.03%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.23%	89.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.87%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.25%	93.03%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.92%	96.25%
CHEMBL1808	P12821	Angiotensin-converting enzyme	80.87%	93.39%
CHEMBL3820	P35557	Hexokinase type IV	80.72%	91.96%

Plants that contains it

• Berberis vulgaris

Cross-Links

• PubChem: 163048204
• LOTUS: LTS0178312
• wikiData: Q105123903