(E)-oxacyclotridec-10-en-2-one

Details

• Internal ID: e616c3d8-73ab-48aa-b6c2-684ae454c1ba
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: (10Z)-1-oxacyclotridec-10-en-2-one
• SMILES (Canonical): C1CCCC=CCCOC(=O)CCC1
• SMILES (Isomeric): C1CCC/C=C\CCOC(=O)CCC1
• InChI: InChI=1S/C12H20O2/c13-12-10-8-6-4-2-1-3-5-7-9-11-14-12/h5,7H,1-4,6,8-11H2/b7-5-
• InChI Key: FZKPUQQWULXMCD-ALCCZGGFSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.70

Synonyms

• 9-Dodecen-12-olide, (Z)-
• FEMA NO. 4959
• SCHEMBL14125362
• FZKPUQQWULXMCD-ALCCZGGFSA-N
• (E)-oxacyclotridec-10-en-2-one
• (z)-oxacyclotridec-10-en-2-one
• 79894-05-6
• 79894-06-7
• Oxacyclotridec-10-en-2-one, (Z)-
• 1-Oxacyclotridec-10-en-2-one, (Z)-
• (Z)-9-Dodecen-12-olide (Yuzu lactone)

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.18%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.99%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.38%	96.77%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.96%	91.11%

Plants that contains it

• Medicago rugosa

Cross-Links

• PubChem: 10878079
• LOTUS: LTS0193650
• wikiData: Q105004989