Cotarninium

Details

• Internal ID: 36839fce-16c0-432f-9fd9-f0ee5de3a851
• Taxonomy: Organoheterocyclic compounds > Dihydroisoquinolines
• IUPAC Name: 4-methoxy-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• SMILES (Canonical): C[N+]1=CC2=C(C3=C(C=C2CC1)OCO3)OC
• SMILES (Isomeric): C[N+]1=CC2=C(C3=C(C=C2CC1)OCO3)OC
• InChI: InChI=1S/C12H14NO3/c1-13-4-3-8-5-10-12(16-7-15-10)11(14-2)9(8)6-13/h5-6H,3-4,7H2,1-2H3/q+1
• InChI Key: KGZAOSLMBZSSTE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄NO₃+
• Molecular Weight: 220.24 g/mol
• Exact Mass: 220.09736831 g/mol
• Topological Polar Surface Area (TPSA): 30.70 Ų
• XlogP: 1.00

Synonyms

• Cotarninium ion
• Cotarninium cation
• Cotarnine chloride cation
• 4SIM4898JC
• 20276-45-3
• UNII-4SIM4898JC
• 4-methoxy-6-methyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• 1,3-Dioxolo(4,5-g)isoquinolinium, 7,8-dihydro-4-methoxy-6-methyl-
• 4-methoxy-6-methyl-7,8-dihydro[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• N-Mehtylnorcotarnine
• Oprea1_199509
• BSPBio_001762
• SCHEMBL3697834
• CHEMBL1616073
• CHEBI:182032
• BBL029394
• STK074628
• STK801815
• AKOS005135820
• NCGC00160227-01
• NCGC00160227-02
• BRD-K79535367-003-02-5
• Q27260433

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	96.91%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	96.84%	96.77%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.44%	96.09%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	90.38%	82.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.79%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.60%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.45%	93.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.70%	92.62%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	85.50%	80.96%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.35%	94.00%
CHEMBL2581	P07339	Cathepsin D	83.54%	98.95%
CHEMBL4208	P20618	Proteasome component C5	83.51%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	82.64%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.68%	95.56%

Plants that contains it

• Aucklandia costus
• Papaver orientale
• Papaver somniferum

Cross-Links

• PubChem: 160909
• NPASS: NPC118214
• LOTUS: LTS0198006
• wikiData: Q27260433