(4R,4aR,5S)-4-ethoxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one

Details

• Internal ID: 50c57151-042e-474e-af68-1022b164ff02
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (4R,4aR,5S)-4-ethoxy-3,4a,5-trimethyl-4,5,6,7-tetrahydrobenzo[f][1]benzofuran-2-one
• InChI: InChI=1S/C17H22O3/c1-5-19-15-14-11(3)16(18)20-13(14)9-12-8-6-7-10(2)17(12,15)4/h8-10,15H,5-7H2,1-4H3/t10-,15-,17+/m0/s1
• InChI Key: NVLKRIFJOPPSSC-GLZQIGESSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₃
• Molecular Weight: 274.35 g/mol
• Exact Mass: 274.15689456 g/mol
• Topological Polar Surface Area (TPSA): 35.50 Ų
• XlogP: 2.90

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	94.09%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.96%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.36%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.74%	94.80%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.57%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.92%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.75%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.01%	99.23%
CHEMBL4072	P07858	Cathepsin B	83.30%	93.67%
CHEMBL3401	O75469	Pregnane X receptor	83.30%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.14%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.03%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	80.97%	91.49%
CHEMBL221	P23219	Cyclooxygenase-1	80.09%	90.17%

Plants that contains it

• Euryops arabicus

Cross-Links

• PubChem: 163004118
• LOTUS: LTS0210183
• wikiData: Q105186290