2-Cyclohexen-1-one, 4-(3-hydroxybutylidene)-3,5,5-trimethyl-

Details

• Internal ID: b66a22ca-08c6-4383-a3c9-c2b44d7127f5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(3-hydroxybutylidene)-3,5,5-trimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)CC(C1=CCC(C)O)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC(C1=CCC(C)O)(C)C
• InChI: InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h6-7,10,14H,5,8H2,1-4H3
• InChI Key: JHWWVZZGBLPJPW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₂
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.146329876 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.60

Synonyms

• 2-Cyclohexen-1-one, 4-(3-hydroxybutylidene)-3,5,5-trimethyl-
• DTXSID40335767

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
CHEMBL2581	P07339	Cathepsin D	94.81%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.42%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.98%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.84%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.03%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.19%	97.25%
CHEMBL1937	Q92769	Histone deacetylase 2	87.18%	94.75%
CHEMBL4208	P20618	Proteasome component C5	86.79%	90.00%

Plants that contains it

• Cestrum parqui
• Chenopodium album
• Plectranthus grandidentatus

Cross-Links

• PubChem: 527057
• LOTUS: LTS0150977
• wikiData: Q104996668