2-Hept-6-enyl-3-octa-2,5-dienyloxirane

Details

• Internal ID: 3d44b241-6eac-454e-bef7-18fa7a4dc8f4
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: 2-hept-6-enyl-3-octa-2,5-dienyloxirane
• SMILES (Canonical): CCC=CCC=CCC1C(O1)CCCCCC=C
• SMILES (Isomeric): CCC=CCC=CCC1C(O1)CCCCCC=C
• InChI: InChI=1S/C17H28O/c1-3-5-7-9-11-13-15-17-16(18-17)14-12-10-8-6-4-2/h4-5,7,11,13,16-17H,2-3,6,8-10,12,14-15H2,1H3
• InChI Key: FQFKCVPCTWTEDI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O
• Molecular Weight: 248.40 g/mol
• Exact Mass: 248.214015512 g/mol
• Topological Polar Surface Area (TPSA): 12.50 Ų
• XlogP: 5.60

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
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	94.45%	90.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.56%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.43%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	85.03%	97.79%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.02%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	84.16%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.24%	91.11%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	82.01%	92.38%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.49%	97.25%
CHEMBL2581	P07339	Cathepsin D	81.48%	98.95%

Plants that contains it

• Cirsium arvense
• Cirsium helenioides

Cross-Links

• PubChem: 529538
• LOTUS: LTS0073868
• wikiData: Q104999616