2,2,4-trimethyl-6-[(E)-3-phenylprop-2-enoyl]cyclohexane-1,3,5-trione

Details

• Internal ID: b2cf9d24-00d8-4f42-a3c7-167351b11d81
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives
• IUPAC Name: 2,2,4-trimethyl-6-[(E)-3-phenylprop-2-enoyl]cyclohexane-1,3,5-trione
• SMILES (Canonical): CC1C(=O)C(C(=O)C(C1=O)(C)C)C(=O)C=CC2=CC=CC=C2
• SMILES (Isomeric): CC1C(=O)C(C(=O)C(C1=O)(C)C)C(=O)/C=C/C2=CC=CC=C2
• InChI: InChI=1S/C18H18O4/c1-11-15(20)14(17(22)18(2,3)16(11)21)13(19)10-9-12-7-5-4-6-8-12/h4-11,14H,1-3H3/b10-9+
• InChI Key: RHLJXPGDDLSJHY-MDZDMXLPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₄
• Molecular Weight: 298.30 g/mol
• Exact Mass: 298.12050905 g/mol
• Topological Polar Surface Area (TPSA): 68.30 Ų
• XlogP: 3.40

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	94.14%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.61%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	92.51%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.84%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.50%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	89.49%	83.82%
CHEMBL2581	P07339	Cathepsin D	87.13%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.67%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.16%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.53%	96.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.58%	93.00%

Plants that contains it

• Campomanesia lineatifolia

Cross-Links

• PubChem: 101764016
• LOTUS: LTS0027586
• wikiData: Q104399000