4-(3-Hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one

Details

• Internal ID: 502dc57c-54eb-496e-8f1f-ccd352776c47
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(3-hydroxybutyl)-3,5,5-trimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)CC(C1CCC(C)O)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC(C1CCC(C)O)(C)C
• InChI: InChI=1S/C13H22O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h7,10,12,14H,5-6,8H2,1-4H3
• InChI Key: UEEJDIUOCUCVHN-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₂
• Molecular Weight: 210.31 g/mol
• Exact Mass: 210.161979940 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 1.90

Synonyms

• 36151-02-7
• 3-Oxo-7,8-dihydro-.alpha.-ionol
• 2-Cyclohexen-1-one, 4-(3-hydroxybutyl)-3,5,5-trimethyl-
• EINECS 252-892-8
• Blumenol C
• 60047-19-0
• DTXSID90865807
• UEEJDIUOCUCVHN-UHFFFAOYSA-N
• 2-Cyclohexeb-1-one, 4-(3-hydroxybutyl)-3,5,5-trimethyl-
• (9R)-9-Hydroxy-4-megastigmen-3-one
• 6-(3-hydroxybutyl)-1,1,5-trimethyl-4-cyclohexen-3-one
• 4-(3-Hydroxybutyl)-3,5,5-trimethyl-2-cyclohexen-1-one #
• 2-Cyclohexen-1-one, 4-[(3R)-3-hydroxybutyl]-3,5,5-trimethyl-, (4R)-

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.39%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.08%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.99%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.31%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.52%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.32%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.60%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.92%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.44%	96.47%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.79%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.25%	90.71%

Plants that contains it

• Camellia sinensis
• Casearia sylvestris
• Cestrum parqui
• Chenopodium album
• Croton lechleri
• Helianthus heterophyllus
• Laurus nobilis

Cross-Links

• PubChem: 118284
• LOTUS: LTS0204295
• wikiData: Q81986438