3,11-Dimethyl-4,8,9,12-tetrahydro-6H-4,7-(metheno)furo[3,2-c]oxacycloundecin-6-one

Details

• Internal ID: 9c352852-489c-437c-b5fd-9921cf446f59
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (1R)-3,8-dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one
• InChI: InChI=1S/C15H16O3/c1-9-4-3-5-11-7-13(18-15(11)16)14-10(2)8-17-12(14)6-9/h4,7-8,13H,3,5-6H2,1-2H3/t13-/m1/s1
• InChI Key: LWCKQMHMTSRRAA-CYBMUJFWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₃
• Molecular Weight: 244.28 g/mol
• Exact Mass: 244.109944368 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 2.70

Synonyms

• CHEBI:69074
• DTXSID60993601
• AKOS030231515
• FT-0689400
• (1R)-3,8-Dimethyl-5,14-dioxatricyclo[10.2.1.02,6]pentadeca-2(6),3,8,12(15)-tetraen-13-one
• 6H-4,7-Methenofuro[3,2-c]oxacycloundecin-6-one, 4,8,9,12-tetrahydro-3,11-dimethyl-, (4R)-

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
CHEMBL4040	P28482	MAP kinase ERK2	99.24%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.79%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.20%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.95%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.45%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.36%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.28%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.44%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	82.62%	94.73%

Plants that contains it

• Neolitsea daibuensis

Cross-Links

• PubChem: 497205
• LOTUS: LTS0070066
• wikiData: Q105158200