2-[(1S,5R)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid

Details

• Internal ID: 74e69823-63cc-40b6-ad3b-62489cd201ca
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(1S,5R)-5-methyl-4-(3-oxobutyl)cyclohept-3-en-1-yl]prop-2-enoic acid
• InChI: InChI=1S/C15H22O3/c1-10-4-6-14(12(3)15(17)18)9-8-13(10)7-5-11(2)16/h8,10,14H,3-7,9H2,1-2H3,(H,17,18)/t10-,14+/m1/s1
• InChI Key: NIQIMYXBAQAIAT-YGRLFVJLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 54.40 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
CHEMBL4040	P28482	MAP kinase ERK2	99.44%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.32%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.01%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.65%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.51%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.89%	99.17%

Plants that contains it

• Ambrosia arborescens

Cross-Links

• PubChem: 154827895
• LOTUS: LTS0068425
• wikiData: Q105179957