(3Z,7E,9R)-4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one

Details

• Internal ID: b351846c-d91f-4a9e-bb2a-3c71c31823f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: (3Z,7E,9R)-4,8,12-trimethyl-10-oxabicyclo[7.3.1]trideca-1(12),3,7-trien-11-one
• SMILES (Canonical): CC1=CCC2=C(C(=O)OC(C2)C(=CCC1)C)C
• SMILES (Isomeric): C/C/1=C/CC2=C(C(=O)O[C@H](C2)/C(=C/CC1)/C)C
• InChI: InChI=1S/C15H20O2/c1-10-5-4-6-11(2)14-9-13(8-7-10)12(3)15(16)17-14/h6-7,14H,4-5,8-9H2,1-3H3/b10-7-,11-6+/t14-/m1/s1
• InChI Key: WQSQTKXRQDVOIO-VBJIEAFHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₂
• Molecular Weight: 232.32 g/mol
• Exact Mass: 232.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.50

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.08%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.84%	97.09%
CHEMBL2581	P07339	Cathepsin D	88.77%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.68%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.05%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.59%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.82%	93.40%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	81.10%	86.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.30%	94.00%

Plants that contains it

• Asarum caulescens

Cross-Links

• PubChem: 162946070
• LOTUS: LTS0098774
• wikiData: Q105310948