Dioncophylline E

Details

• Internal ID: 6ea3f8b2-b3bd-40c9-90b5-6b888ea5b7d4
• Taxonomy: Organoheterocyclic compounds > Isoquinolines and derivatives > Naphthylisoquinolines
• IUPAC Name: (1R,3R)-7-(1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
• SMILES (Canonical): CC1CC2=C(C(N1)C)C(=C(C=C2)C3=C(C4=C(C=CC=C4OC)C=C3C)O)O
• SMILES (Isomeric): C[C@@H]1CC2=C([C@H](N1)C)C(=C(C=C2)C3=C(C4=C(C=CC=C4OC)C=C3C)O)O
• InChI: InChI=1S/C23H25NO3/c1-12-10-15-6-5-7-18(27-4)21(15)23(26)19(12)17-9-8-16-11-13(2)24-14(3)20(16)22(17)25/h5-10,13-14,24-26H,11H2,1-4H3/t13-,14-/m1/s1
• InChI Key: BLXBQYFTXJFAFN-ZIAGYGMSSA-N
• Popularity: 2 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

• (1R,3R)-7-(1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol
• 7-(1-Hydroxy-8-methoxy-3-methyl-naphthalen-2-yl)-1,3-dimethyl-1,2,3,4-tetrahydro-isoquinolin-8-ol
• 8-isoquinolinol, 1,2,3,4-tetrahydro-7-(1-hydroxy-8-methoxy-3-methyl-2-naphthalenyl)-1,3-dimethyl-, (1R,3R)-
• InChI=1/C23H25NO3/c1-12-10-15-6-5-7-18(27-4)21(15)23(26)19(12)17-9-8-16-11-13(2)24-14(3)20(16)22(17)25/h5-10,13-14,24-26H,11H2,1-4H3/t13-,14-/m1/s
• rel-(1R,3R)-7-(1-hydroxy-8-methoxy-3-methyl-2-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	98.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.73%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.57%	98.95%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	95.37%	91.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.32%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.52%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.29%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.80%	95.56%
CHEMBL2535	P11166	Glucose transporter	90.03%	98.75%
CHEMBL1907	P15144	Aminopeptidase N	89.40%	93.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.25%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.29%	96.21%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.02%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.95%	99.17%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	86.88%	94.03%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.25%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.16%	99.15%
CHEMBL4581	P52732	Kinesin-like protein 1	85.10%	93.18%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	84.90%	96.39%
CHEMBL4208	P20618	Proteasome component C5	84.88%	90.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.52%	96.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.06%	95.89%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.59%	95.56%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.96%	93.03%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.56%	90.24%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.32%	93.99%
CHEMBL217	P14416	Dopamine D2 receptor	80.70%	95.62%

Plants that contains it

• Dioncophyllum thollonii

Cross-Links

• PubChem: 636569
• LOTUS: LTS0037157
• wikiData: Q104938226