14-Episinomenine

Details

• Internal ID: a8b1c3b9-b1ec-4aa8-a628-5380dd231927
• Taxonomy: Alkaloids and derivatives > Morphinans
• IUPAC Name: (1R,9S,10R)-3-hydroxy-4,12-dimethoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one
• InChI: InChI=1S/C19H23NO4/c1-20-7-6-19-10-14(21)16(24-3)9-12(19)13(20)8-11-4-5-15(23-2)18(22)17(11)19/h4-5,9,12-13,22H,6-8,10H2,1-3H3/t12-,13-,19+/m0/s1
• InChI Key: INYYVPJSBIVGPH-WTOJCKNJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₃NO₄
• Molecular Weight: 329.40 g/mol
• Exact Mass: 329.16270821 g/mol
• Topological Polar Surface Area (TPSA): 59.00 Ų
• XlogP: 2.20

Synonyms

• 60761-53-7
• orb1941322
• HY-N11132
• DA-59869
• CS-0638866
• E87212
• (9|A,13|A)-7,8-Didehydro-4-hydroxy-3,7-dimethoxy-17-methylmorphinan-6-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1287622	Q9Y468	Lethal(3)malignant brain tumor-like protein 1	70.8 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.92%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.45%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.76%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.71%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.32%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.27%	94.00%
CHEMBL4208	P20618	Proteasome component C5	89.96%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.62%	93.99%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	89.48%	91.03%
CHEMBL1937	Q92769	Histone deacetylase 2	87.88%	94.75%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.79%	93.40%
CHEMBL2535	P11166	Glucose transporter	87.38%	98.75%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.32%	91.11%
CHEMBL217	P14416	Dopamine D2 receptor	87.19%	95.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.86%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.71%	93.03%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	86.38%	98.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.98%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.90%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.77%	97.25%
CHEMBL2056	P21728	Dopamine D1 receptor	85.64%	91.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.42%	91.49%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.47%	89.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.69%	99.23%

Plants that contains it

• Stephania cephalantha

Cross-Links

• PubChem: 5393138
• LOTUS: LTS0083735
• wikiData: Q105116517