Cambridge id 5259966

Details

• Internal ID: 28b16b7c-3d15-4286-8909-82a020cee96a
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Benzylisoquinolines
• IUPAC Name: 5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-methoxyphenol
• InChI: InChI=1S/C19H23NO4/c1-22-17-5-4-13(8-16(17)21)11-20-7-6-14-9-18(23-2)19(24-3)10-15(14)12-20/h4-5,8-10,21H,6-7,11-12H2,1-3H3
• InChI Key: PLFGRBPWZRSCHW-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₃NO₄
• Molecular Weight: 329.40 g/mol
• Exact Mass: 329.16270821 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 2.80

Synonyms

• Oprea1_500382
• MLS001048987
• CHEMBL1414604
• HMS1579O22
• HMS2271O04
• AKOS030492298
• SMR000387003
• AB00077274-01
• SR-01000201645
• SR-01000201645-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	316.2 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.85%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.58%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.89%	95.89%
CHEMBL4208	P20618	Proteasome component C5	93.86%	90.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	93.25%	93.40%
CHEMBL3192	Q9BY41	Histone deacetylase 8	92.98%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.85%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.70%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.34%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.20%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.83%	95.89%
CHEMBL5747	Q92793	CREB-binding protein	85.74%	95.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.43%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.22%	99.17%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.16%	96.25%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.69%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.18%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.89%	85.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.50%	91.03%
CHEMBL2535	P11166	Glucose transporter	82.20%	98.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.24%	96.95%

Plants that contains it

• Ceratocapnos heterocarpa

Cross-Links

• PubChem: 792291
• LOTUS: LTS0081370
• wikiData: Q105210886