6-(1-Hydroxy-3-phenylprop-2-enylidene)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

Details

• Internal ID: 59ca9817-094f-453e-ba72-3c66b4b7c00d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Styrenes
• IUPAC Name: 6-(1-hydroxy-3-phenylprop-2-enylidene)-2,2,4,4-tetramethylcyclohexane-1,3,5-trione
• SMILES (Canonical): CC1(C(=O)C(=C(C=CC2=CC=CC=C2)O)C(=O)C(C1=O)(C)C)C
• SMILES (Isomeric): CC1(C(=O)C(=C(C=CC2=CC=CC=C2)O)C(=O)C(C1=O)(C)C)C
• InChI: InChI=1S/C19H20O4/c1-18(2)15(21)14(16(22)19(3,4)17(18)23)13(20)11-10-12-8-6-5-7-9-12/h5-11,20H,1-4H3
• InChI Key: JICCGTOBCJJQOJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₄
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.13615911 g/mol
• Topological Polar Surface Area (TPSA): 71.40 Ų
• XlogP: 4.40

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.18%	95.56%
CHEMBL3192	Q9BY41	Histone deacetylase 8	95.77%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.05%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.77%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.95%	90.17%
CHEMBL1937	Q92769	Histone deacetylase 2	92.67%	94.75%
CHEMBL2581	P07339	Cathepsin D	90.25%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.58%	94.62%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.57%	96.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.50%	94.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.05%	96.09%

Plants that contains it

• Campomanesia lineatifolia

Cross-Links

• PubChem: 73040511
• LOTUS: LTS0198445
• wikiData: Q105128921