4-(3,4-Dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-one

Details

• Internal ID: 8318cc19-c276-4008-92fb-e80d48384c47
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 4-(3,4-dihydroxy-2,2,6-trimethylcyclohexyl)but-3-en-2-one
• SMILES (Canonical): CC1CC(C(C(C1C=CC(=O)C)(C)C)O)O
• SMILES (Isomeric): CC1CC(C(C(C1C=CC(=O)C)(C)C)O)O
• InChI: InChI=1S/C13H22O3/c1-8-7-11(15)12(16)13(3,4)10(8)6-5-9(2)14/h5-6,8,10-12,15-16H,7H2,1-4H3
• InChI Key: ATKLFQNRZDAYDU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₃
• Molecular Weight: 226.31 g/mol
• Exact Mass: 226.15689456 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 1.30

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.17%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.90%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.30%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.24%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	83.08%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.28%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.56%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.38%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.35%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.15%	95.56%

Plants that contains it

• Ginkgo biloba

Cross-Links

• PubChem: 162877437
• LOTUS: LTS0115256
• wikiData: Q104918476