ethyl (S)-(-)-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline)propanoate

Details

• Internal ID: 721d84c8-13c9-494d-9ceb-6c52c9484039
• Taxonomy: Organoheterocyclic compounds > Tetrahydroisoquinolines
• IUPAC Name: ethyl 3-[(1S)-6,7-dihydroxy-1,2,3,4-tetrahydroisoquinolin-1-yl]propanoate
• InChI: InChI=1S/C14H19NO4/c1-2-19-14(18)4-3-11-10-8-13(17)12(16)7-9(10)5-6-15-11/h7-8,11,15-17H,2-6H2,1H3/t11-/m0/s1
• InChI Key: DEMLUXCVEPUNNW-NSHDSACASA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₉NO₄
• Molecular Weight: 265.30 g/mol
• Exact Mass: 265.13140809 g/mol
• Topological Polar Surface Area (TPSA): 78.80 Ų
• XlogP: 1.20

Synonyms

• ethyl (S)-(-)-(6,7-dihydroxy-1,2,3,4-tetrahydroisoquinoline)propanoate

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	97.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.74%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.92%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.83%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.05%	99.17%
CHEMBL2581	P07339	Cathepsin D	89.43%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.97%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.79%	97.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.68%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.04%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.64%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.15%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.12%	95.89%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 96990668
• LOTUS: LTS0222597
• wikiData: Q104977368