(6E,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione

Details

• Internal ID: 5f8ddb22-0960-4cad-81a4-6cf4bdb36f78
• Taxonomy: Organoheterocyclic compounds > Oxocins
• IUPAC Name: (6E,8aR,11aR)-1,4,5,8,8a,10,11,11a-octahydrocyclopenta[d]oxecine-2,9-dione
• SMILES (Canonical): C1COC(=O)CC2CCC(=O)C2CC=C1
• SMILES (Isomeric): C\1COC(=O)C[C@H]2CCC(=O)[C@@H]2C/C=C1
• InChI: InChI=1S/C12H16O3/c13-11-6-5-9-8-12(14)15-7-3-1-2-4-10(9)11/h1-2,9-10H,3-8H2/b2-1+/t9-,10-/m1/s1
• InChI Key: DINQMNROFIPFOH-UFLMBTITSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₃
• Molecular Weight: 208.25 g/mol
• Exact Mass: 208.109944368 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 1.30

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
CHEMBL3137262	O60341	LSD1/CoREST complex	92.56%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.71%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.42%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.38%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.23%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.01%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.67%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.26%	94.45%

Plants that contains it

• Jasminum grandiflorum

Cross-Links

• PubChem: 11106583
• LOTUS: LTS0239930
• wikiData: Q104981517