4-(Hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one

Details

• Internal ID: a0626f8e-11cd-4e4e-8876-a8bd5c0f1890
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: 4-(hydroxymethyl)-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-one
• SMILES (Canonical): CC1(C2CC1C(=O)C=C2CO)C
• SMILES (Isomeric): CC1(C2CC1C(=O)C=C2CO)C
• InChI: InChI=1S/C10H14O2/c1-10(2)7-4-8(10)9(12)3-6(7)5-11/h3,7-8,11H,4-5H2,1-2H3
• InChI Key: ASMNARPOFDJRQZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22 g/mol
• Exact Mass: 166.099379685 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 0.30

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	93.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.10%	91.11%
CHEMBL2581	P07339	Cathepsin D	88.89%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.15%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.60%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.40%	82.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.76%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.69%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	82.93%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.62%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.88%	94.45%

Plants that contains it

• Artemisia ludoviciana

Cross-Links

• PubChem: 14829017
• LOTUS: LTS0214179
• wikiData: Q104917940