(1S,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

Details

• Internal ID: 99500d69-431a-4a4d-9603-6fd523caf195
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Naphthylisoquinolines
• IUPAC Name: (1S,3R)-7-(5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
• SMILES (Canonical): CC1CC2=C(C(N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)O)O
• SMILES (Isomeric): C[C@@H]1CC2=C([C@@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3C)OC)O)O
• InChI: InChI=1S/C23H25NO3/c1-12-10-19(27-4)22-16(6-5-7-18(22)25)20(12)17-9-8-15-11-13(2)24-14(3)21(15)23(17)26/h5-10,13-14,24-26H,11H2,1-4H3/t13-,14+/m1/s1
• InChI Key: PBUONONRMDRRLQ-KGLIPLIRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₅NO₃
• Molecular Weight: 363.40 g/mol
• Exact Mass: 363.18344366 g/mol
• Topological Polar Surface Area (TPSA): 61.70 Ų
• XlogP: 4.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.26%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.05%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	96.96%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.50%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.49%	95.56%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	94.64%	91.79%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.24%	93.99%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.29%	95.89%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.18%	92.94%
CHEMBL1907	P15144	Aminopeptidase N	91.73%	93.31%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.01%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.71%	94.00%
CHEMBL2535	P11166	Glucose transporter	90.22%	98.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.29%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.10%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.49%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.30%	96.95%
CHEMBL217	P14416	Dopamine D2 receptor	87.99%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.79%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.57%	89.62%
CHEMBL4208	P20618	Proteasome component C5	87.52%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.34%	99.17%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.09%	97.31%
CHEMBL1795185	Q58F21	Bromodomain testis-specific protein	83.80%	89.76%
CHEMBL1937	Q92769	Histone deacetylase 2	83.46%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.76%	94.45%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.67%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.39%	90.24%
CHEMBL2056	P21728	Dopamine D1 receptor	81.17%	91.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	81.10%	94.03%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.71%	96.39%
CHEMBL5028	O14672	ADAM10	80.30%	97.50%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	80.15%	100.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.01%	96.67%

Plants that contains it

• Triphyophyllum peltatum

Cross-Links

• PubChem: 163076801
• LOTUS: LTS0260426
• wikiData: Q105205462