5-Hydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione

Details

• Internal ID: adda9432-0ded-40ca-88f5-78067567af3e
• Taxonomy: Phenylpropanoids and polyketides > Macrolides and analogues
• IUPAC Name: 5-hydroxy-5,9,13,14-tetramethyl-1-oxacyclotetradeca-3,6,9-triene-2,8-dione
• SMILES (Canonical): CC1CCC=C(C(=O)C=CC(C=CC(=O)OC1C)(C)O)C
• SMILES (Isomeric): CC1CCC=C(C(=O)C=CC(C=CC(=O)OC1C)(C)O)C
• InChI: InChI=1S/C17H24O4/c1-12-6-5-7-13(2)15(18)8-10-17(4,20)11-9-16(19)21-14(12)3/h7-12,14,20H,5-6H2,1-4H3
• InChI Key: RZPYXXIOJYPPLT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₄
• Molecular Weight: 292.40 g/mol
• Exact Mass: 292.16745924 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.80

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	91.75%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.90%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.94%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.00%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.65%	100.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	85.70%	91.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.47%	94.45%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.51%	94.80%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.15%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.13%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.57%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85196863
• LOTUS: LTS0186146
• wikiData: Q104197093