7-Ethyl-9-(3-ethyl-3-methyl-2-oxiranyl)-3-methyl-2,6-nonadienoic acid

Details

• Internal ID: 898770cd-833f-4b57-9db8-19834fff556d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 7-ethyl-9-(3-ethyl-3-methyloxiran-2-yl)-3-methylnona-2,6-dienoic acid
• InChI: InChI=1S/C17H28O3/c1-5-14(9-7-8-13(3)12-16(18)19)10-11-15-17(4,6-2)20-15/h9,12,15H,5-8,10-11H2,1-4H3,(H,18,19)
• InChI Key: NOBXVLJGTXXXFP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₈O₃
• Molecular Weight: 280.40 g/mol
• Exact Mass: 280.20384475 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 4.60

Synonyms

• 10,11-epoxy-3,11-dimethyl-7-ethyl-2,6-tridecadienoic acid
• 7-Ethyl-9-(3-ethyl-3-methyl-2-oxiranyl)-3-methyl-2,6-nonadienoic acid

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.55%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.63%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	92.45%	90.17%
CHEMBL2061	P19793	Retinoid X receptor alpha	86.83%	91.67%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.29%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	85.03%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.22%	99.17%
CHEMBL233	P35372	Mu opioid receptor	80.80%	97.93%
CHEMBL2039	P27338	Monoamine oxidase B	80.44%	92.51%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.23%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 128041
• LOTUS: LTS0085624
• wikiData: Q105182464