(3aR,6S,7aR)-6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one

Details

• Internal ID: b4b60b85-c4fa-4f61-8547-446c82fc2e4c
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: (3aR,6S,7aR)-6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
• InChI: InChI=1S/C15H22O3/c1-10(16)5-4-7-15(3)8-6-12-11(2)14(17)18-13(12)9-15/h12-13H,2,4-9H2,1,3H3/t12-,13-,15+/m1/s1
• InChI Key: SDBXBJLDEPNBHF-NFAWXSAZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.80

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	97.04%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.46%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.33%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.43%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.66%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.88%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.72%	100.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.37%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.11%	99.23%
CHEMBL2581	P07339	Cathepsin D	82.47%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.12%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.09%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10777087
• LOTUS: LTS0121959
• wikiData: Q105250561