4-Hydroxy-4-(3-hydroxybut-1-enyl)-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one

Details

• Internal ID: 63b9bffc-5030-4d31-a5ca-ea6284760d4d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-hydroxy-4-(3-hydroxybut-1-enyl)-3-(hydroxymethyl)-3,5-dimethylcyclohexan-1-one
• SMILES (Canonical): CC1CC(=O)CC(C1(C=CC(C)O)O)(C)CO
• SMILES (Isomeric): CC1CC(=O)CC(C1(C=CC(C)O)O)(C)CO
• InChI: InChI=1S/C13H22O4/c1-9-6-11(16)7-12(3,8-14)13(9,17)5-4-10(2)15/h4-5,9-10,14-15,17H,6-8H2,1-3H3
• InChI Key: RLKZNMMKYFJAPM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₄
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.15180918 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.20

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.10%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.13%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.44%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.34%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.08%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.32%	95.56%
CHEMBL299	P17252	Protein kinase C alpha	87.70%	98.03%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.56%	96.47%
CHEMBL1937	Q92769	Histone deacetylase 2	82.38%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.00%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.82%	89.34%
CHEMBL2996	Q05655	Protein kinase C delta	80.12%	97.79%

Plants that contains it

• Helianthus annuus

Cross-Links

• PubChem: 162873481
• LOTUS: LTS0271354
• wikiData: Q105240218