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

Details

• Internal ID: 62f05153-c37e-47a5-bbf7-f0be47309397
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones
• IUPAC Name: 4-(hydroxymethyl)-3,5,5-trimethylcyclohex-2-en-1-one
• SMILES (Canonical): CC1=CC(=O)CC(C1CO)(C)C
• SMILES (Isomeric): CC1=CC(=O)CC(C1CO)(C)C
• InChI: InChI=1S/C10H16O2/c1-7-4-8(12)5-10(2,3)9(7)6-11/h4,9,11H,5-6H2,1-3H3
• InChI Key: KURIDZCRFQNRTO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆O₂
• Molecular Weight: 168.23 g/mol
• Exact Mass: 168.115029749 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 0.80

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	93.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.08%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.26%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.46%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.07%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.99%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.78%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.22%	100.00%
CHEMBL1871	P10275	Androgen Receptor	80.50%	96.43%

Plants that contains it

• Crocus sativus
• Gardenia jasminoides

Cross-Links

• PubChem: 85401037
• LOTUS: LTS0135308
• wikiData: Q105146312