2,6,6,9-Tetramethyl-10-oxatricyclo[6.3.0.02,4]undec-1(8)-en-11-one

Details

• Internal ID: 21e95e1b-a633-43f8-8b8f-4c68a37dd432
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 2,6,6,9-tetramethyl-10-oxatricyclo[6.3.0.02,4]undec-1(8)-en-11-one
• SMILES (Canonical): CC1C2=C(C(=O)O1)C3(CC3CC(C2)(C)C)C
• SMILES (Isomeric): CC1C2=C(C(=O)O1)C3(CC3CC(C2)(C)C)C
• InChI: InChI=1S/C14H20O2/c1-8-10-7-13(2,3)5-9-6-14(9,4)11(10)12(15)16-8/h8-9H,5-7H2,1-4H3
• InChI Key: JYVVXGYNFYHSER-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₂
• Molecular Weight: 220.31 g/mol
• Exact Mass: 220.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.89%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.62%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.76%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.89%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.72%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.64%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.59%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.73%	96.77%

Plants that contains it

• Porella swartziana
• Tephrosia leiocarpa

Cross-Links

• PubChem: 72796200
• LOTUS: LTS0271849
• wikiData: Q104988816