4,12-Dimethyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one

Details

• Internal ID: 4284662a-9a00-433c-861f-6d5c5ef25165
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 4,12-dimethyl-6-oxa-12-azatricyclo[7.2.1.02,7]dodec-2(7)-en-3-one
• SMILES (Canonical): CC1COC2=C(C1=O)C3CCC(C2)N3C
• SMILES (Isomeric): CC1COC2=C(C1=O)C3CCC(C2)N3C
• InChI: InChI=1S/C12H17NO2/c1-7-6-15-10-5-8-3-4-9(13(8)2)11(10)12(7)14/h7-9H,3-6H2,1-2H3
• InChI Key: MLURGLAIEFYCBG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇NO₂
• Molecular Weight: 207.27 g/mol
• Exact Mass: 207.125928785 g/mol
• Topological Polar Surface Area (TPSA): 29.50 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
CHEMBL2581	P07339	Cathepsin D	94.51%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.78%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.81%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.87%	90.71%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.81%	80.96%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.18%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.57%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.57%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.09%	96.77%

Plants that contains it

• Bellendena montana

Cross-Links

• PubChem: 101416234
• LOTUS: LTS0080165
• wikiData: Q105167173