4-(Hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one

Details

• Internal ID: 52144e3d-3fb7-45a0-bcd1-416581ee6d43
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(hydroxymethyl)-3-(5-hydroxy-3-methylpenta-1,3-dienyl)-2,4-dimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=C(C(CCC1=O)(C)CO)C=CC(=CCO)C
• SMILES (Isomeric): CC1=C(C(CCC1=O)(C)CO)C=CC(=CCO)C
• InChI: InChI=1S/C15H22O3/c1-11(7-9-16)4-5-13-12(2)14(18)6-8-15(13,3)10-17/h4-5,7,16-17H,6,8-10H2,1-3H3
• InChI Key: CYQGJFWDGFHSAS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₃
• Molecular Weight: 250.33 g/mol
• Exact Mass: 250.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.50

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	93.33%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	92.35%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.07%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.30%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.33%	98.95%
CHEMBL1870	P28702	Retinoid X receptor beta	81.74%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.71%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.41%	94.45%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.02%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162884130
• LOTUS: LTS0084894
• wikiData: Q103818184