3,7,11,11,14-Pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione

Details

• Internal ID: 796e0294-08a6-4bcd-9e40-23f0f857610d
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones
• IUPAC Name: 3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraene-8,15-dione
• InChI: InChI=1S/C20H24O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12H,10-11H2,1-5H3
• InChI Key: MJNNONLDVCCGCA-UHFFFAOYSA-N
• Popularity: 24 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₃
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.17254462 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.70

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	91.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.18%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.71%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.83%	85.14%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.42%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.07%	97.25%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.80%	86.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.76%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.62%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.32%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.83%	90.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.81%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.24%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.23%	94.45%

Plants that contains it

• Jatropha multifida

Cross-Links

• PubChem: 97596
• LOTUS: LTS0107687
• wikiData: Q105165526