(1R,3R)-7-[2-(hydroxymethyl)-4,5-dimethoxynaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

Details

• Internal ID: 4830007c-2f4c-4c8b-9681-391ec30d49b8
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Naphthylisoquinolines
• IUPAC Name: (1R,3R)-7-[2-(hydroxymethyl)-4,5-dimethoxynaphthalen-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=C3CO)OC)OC)O
• SMILES (Isomeric): C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=CC=C(C4=C(C=C3CO)OC)OC)O
• InChI: InChI=1S/C24H27NO4/c1-13-10-15-8-9-18(24(27)21(15)14(2)25-13)22-16(12-26)11-20(29-4)23-17(22)6-5-7-19(23)28-3/h5-9,11,13-14,25-27H,10,12H2,1-4H3/t13-,14-/m1/s1
• InChI Key: UORJGZQGXAWGDM-ZIAGYGMSSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₇NO₄
• Molecular Weight: 393.50 g/mol
• Exact Mass: 393.19400834 g/mol
• Topological Polar Surface Area (TPSA): 71.00 Ų
• XlogP: 3.70

Synonyms

• 76372-22-0
• (1R,3R)-7-[2-(hydroxymethyl)-4,5-dimethoxynaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
• DTXSID10997755
• 8-Isoquinolinol, 1,2,3,4-tetrahydro-7-(2-(hydroxymethyl)-4,5-dimethoxy-1-naphthalenyl)-1,3-dimethyl-, (1R,3R,7R)-
• 7-(2-Hydroxymethyl-4,5-dimethoxy-naphtalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
• 7-[2-(hydroxymethyl)-4,5-dimethoxynaphthalen-1-yl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
• 8-isoquinolinol, 1,2,3,4-tetrahydro-7-[2-(hydroxymethyl)-4,5-dimethoxy-1-naphthalenyl]-1,3-dimethyl-, (1R,3R)-
• InChI=1/C24H27NO4/c1-13-10-15-8-9-18(24(27)21(15)14(2)25-13)22-16(12-26)11-20(29-4)23-17(22)6-5-7-19(23)28-3/h5-9,11,13-14,25-27H,10,12H2,1-4H3/t13-,14-/m1/s
• rel-(1R,3R)-7-[2-(hydroxymethyl)-4,5-dimethoxy-1-naphthyl]-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol

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	99.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.10%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.71%	98.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.37%	93.99%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	95.02%	91.79%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.21%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.71%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.98%	86.33%
CHEMBL2535	P11166	Glucose transporter	91.92%	98.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.66%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.37%	96.21%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	89.26%	94.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.85%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.07%	89.62%
CHEMBL1951	P21397	Monoamine oxidase A	87.01%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.93%	89.00%
CHEMBL1907	P15144	Aminopeptidase N	86.27%	93.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.70%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.50%	92.94%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.41%	91.71%
CHEMBL4208	P20618	Proteasome component C5	84.19%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.84%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.31%	94.45%
CHEMBL213	P08588	Beta-1 adrenergic receptor	81.91%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.45%	96.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.38%	90.24%
CHEMBL1255126	O15151	Protein Mdm4	80.09%	90.20%

Plants that contains it

• Triphyophyllum peltatum

Cross-Links

• PubChem: 156696
• LOTUS: LTS0252637
• wikiData: Q82990034