9-(4-Hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal

Details

• Internal ID: aee196df-52e1-47a1-a500-b0195e6c0e6e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Retinoids
• IUPAC Name: 9-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
• SMILES (Canonical): CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=O)C)C
• SMILES (Isomeric): CC1=C(C(CC(C1)O)(C)C)C=CC(=CC=CC(=CC=O)C)C
• InChI: InChI=1S/C20H28O2/c1-15(7-6-8-16(2)11-12-21)9-10-19-17(3)13-18(22)14-20(19,4)5/h6-12,18,22H,13-14H2,1-5H3
• InChI Key: QPRQNCDEPWLQRO-UHFFFAOYSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₂
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.208930132 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 4.50

Synonyms

• FT-0670095

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.52%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.87%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.73%	91.11%
CHEMBL1870	P28702	Retinoid X receptor beta	86.39%	95.00%
CHEMBL2004	P48443	Retinoid X receptor gamma	83.87%	100.00%
CHEMBL2061	P19793	Retinoid X receptor alpha	83.31%	91.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.25%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.04%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.56%	86.33%
CHEMBL2581	P07339	Cathepsin D	81.43%	98.95%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 151436
• LOTUS: LTS0056662
• wikiData: Q105225558