(1R,3R,4R)-7-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol

Details

• Internal ID: e6b5a818-ed47-4f61-a067-641508e53cfa
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Naphthylisoquinolines
• IUPAC Name: (1R,3R,4R)-7-(4-hydroxy-5-methoxy-7-methylnaphthalen-1-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinoline-4,8-diol
• SMILES (Canonical): CC1C(C2=C(C(N1)C)C(=C(C=C2)C3=C4C=C(C=C(C4=C(C=C3)O)OC)C)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H](C2=C([C@H](N1)C)C(=C(C=C2)C3=C4C=C(C=C(C4=C(C=C3)O)OC)C)O)O
• InChI: InChI=1S/C23H25NO4/c1-11-9-17-14(7-8-18(25)21(17)19(10-11)28-4)15-5-6-16-20(23(15)27)12(2)24-13(3)22(16)26/h5-10,12-13,22,24-27H,1-4H3/t12-,13-,22+/m1/s1
• InChI Key: XRHFMLAUKWOBHQ-VJBOLBCHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₅NO₄
• Molecular Weight: 379.40 g/mol
• Exact Mass: 379.17835828 g/mol
• Topological Polar Surface Area (TPSA): 82.00 Ų
• XlogP: 3.50

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	98.72%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.59%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL213	P08588	Beta-1 adrenergic receptor	94.60%	95.56%
CHEMBL2581	P07339	Cathepsin D	91.87%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.18%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.50%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.33%	89.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.03%	92.94%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	89.37%	91.79%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	87.50%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.32%	95.89%
CHEMBL2535	P11166	Glucose transporter	86.70%	98.75%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	86.67%	97.31%
CHEMBL1907	P15144	Aminopeptidase N	85.89%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.54%	94.45%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.80%	90.24%
CHEMBL2056	P21728	Dopamine D1 receptor	82.36%	91.00%
CHEMBL3194	P02766	Transthyretin	81.92%	90.71%
CHEMBL210	P07550	Beta-2 adrenergic receptor	81.42%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.83%	99.17%

Plants that contains it

• Triphyophyllum peltatum

Cross-Links

• PubChem: 10667425
• LOTUS: LTS0051213
• wikiData: Q105340470