4-Hydrocinnamoyl-2,2,5-trimethyl-4-cyclopentene-1,3-dione

Details

• Internal ID: a7793d30-5ca9-4920-94cf-846b953445dc
• Taxonomy: Benzenoids > Benzene and substituted derivatives
• IUPAC Name: 2,2,4-trimethyl-5-(3-phenylpropanoyl)cyclopent-4-ene-1,3-dione
• SMILES (Canonical): CC1=C(C(=O)C(C1=O)(C)C)C(=O)CCC2=CC=CC=C2
• SMILES (Isomeric): CC1=C(C(=O)C(C1=O)(C)C)C(=O)CCC2=CC=CC=C2
• InChI: InChI=1S/C17H18O3/c1-11-14(16(20)17(2,3)15(11)19)13(18)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3
• InChI Key: JLCDLBNIBBAWCH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₃
• Molecular Weight: 270.32 g/mol
• Exact Mass: 270.125594432 g/mol
• Topological Polar Surface Area (TPSA): 51.20 Ų
• XlogP: 3.00

Synonyms

• CHEBI:185512
• LMPK12120611
• 2,2,4-trimethyl-5-(3-phenylpropanoyl)cyclopent-4-ene-1,3-dione

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
CHEMBL221	P23219	Cyclooxygenase-1	96.32%	90.17%
CHEMBL2581	P07339	Cathepsin D	95.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.27%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.63%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.57%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.38%	94.62%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.08%	91.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.91%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.72%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	85.66%	94.73%

Plants that contains it

• Myrica gale

Cross-Links

• PubChem: 15747331
• LOTUS: LTS0075162
• wikiData: Q105130614