4a-Acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione

Details

• Internal ID: a8582031-7c10-451e-91c1-76c7be980a4b
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 4a-acetyl-7a-methyl-3-methylidene-3a,4,8,8a-tetrahydrocyclopenta[f][1]benzofuran-2,7-dione
• SMILES (Canonical): CC(=O)C12CC3C(CC1(C(=O)C=C2)C)OC(=O)C3=C
• SMILES (Isomeric): CC(=O)C12CC3C(CC1(C(=O)C=C2)C)OC(=O)C3=C
• InChI: InChI=1S/C15H16O4/c1-8-10-6-15(9(2)16)5-4-12(17)14(15,3)7-11(10)19-13(8)18/h4-5,10-11H,1,6-7H2,2-3H3
• InChI Key: WTESJDVPXJINCQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 1.00

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	97.56%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.36%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.35%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.33%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.95%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.39%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.06%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	85.05%	91.49%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.95%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.53%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.42%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.48%	100.00%

Plants that contains it

• Ferreyranthus fruticosus

Cross-Links

• PubChem: 14021297
• LOTUS: LTS0048761
• wikiData: Q105312448