3-Methyl-4-(1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl)but-2-enoic acid

Details

• Internal ID: 122651a0-9c7d-48df-9250-9632eb8cef77
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: 3-methyl-4-(1,4,6-trimethyl-2-oxocyclohept-3-en-1-yl)but-2-enoic acid
• SMILES (Canonical): CC1CC(=CC(=O)C(C1)(C)CC(=CC(=O)O)C)C
• SMILES (Isomeric): CC1CC(=CC(=O)C(C1)(C)CC(=CC(=O)O)C)C
• InChI: InChI=1S/C15H22O3/c1-10-5-11(2)8-15(4,13(16)6-10)9-12(3)7-14(17)18/h6-7,11H,5,8-9H2,1-4H3,(H,17,18)
• InChI Key: FBHGNSRUMXJCEA-UHFFFAOYSA-N
• Popularity: 0 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: 2.90

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.67%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.02%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.01%	95.56%
CHEMBL2581	P07339	Cathepsin D	88.61%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.61%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.62%	93.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.49%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	82.90%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.91%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.68%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.46%	99.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.13%	97.25%

Plants that contains it

• Artemisia annua

Cross-Links

• PubChem: 162866885
• LOTUS: LTS0032926
• wikiData: Q104992631