4-Methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-f]isoquinolin-7-ium

Details

• Internal ID: cd376c49-9291-4443-8325-05e881466faf
• Taxonomy: Organoheterocyclic compounds > Dihydroisoquinolines
• IUPAC Name: 4-methoxy-7-methyl-8,9-dihydro-[1,3]dioxolo[4,5-f]isoquinolin-7-ium
• SMILES (Canonical): C[N+]1=CC2=CC(=C3C(=C2CC1)OCO3)OC
• SMILES (Isomeric): C[N+]1=CC2=CC(=C3C(=C2CC1)OCO3)OC
• InChI: InChI=1S/C12H14NO3/c1-13-4-3-9-8(6-13)5-10(14-2)12-11(9)15-7-16-12/h5-6H,3-4,7H2,1-2H3/q+1
• InChI Key: UFHPGUZJYNKWNU-UHFFFAOYSA-N
• Popularity: 0 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

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	96.02%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.50%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.27%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.42%	96.77%
CHEMBL4040	P28482	MAP kinase ERK2	85.88%	83.82%
CHEMBL2535	P11166	Glucose transporter	84.48%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.07%	94.45%
CHEMBL4208	P20618	Proteasome component C5	83.04%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.44%	94.00%
CHEMBL2581	P07339	Cathepsin D	82.41%	98.95%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.19%	82.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.09%	92.62%

Plants that contains it

• Thalictrum petaloideum

Cross-Links

• PubChem: 14355974
• LOTUS: LTS0098088
• wikiData: Q105271861