[(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate

Details

• Internal ID: 188a64cc-bbc8-46a6-b720-31a789d812d0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids
• IUPAC Name: [(1R,5R,6R)-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methyl acetate
• SMILES (Canonical): CC1=CCC2CC1C2(C)COC(=O)C
• SMILES (Isomeric): CC1=CC[C@@H]2C[C@H]1[C@]2(C)COC(=O)C
• InChI: InChI=1S/C12H18O2/c1-8-4-5-10-6-11(8)12(10,3)7-14-9(2)13/h4,10-11H,5-7H2,1-3H3/t10-,11-,12-/m1/s1
• InChI Key: SIZYSOSOYDBWBA-IJLUTSLNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₂
• Molecular Weight: 194.27 g/mol
• Exact Mass: 194.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 2.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.33%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.07%	97.09%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	88.05%	91.65%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.05%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.77%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.66%	96.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.63%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	83.43%	90.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.55%	97.21%

Plants that contains it

• Aristolochia fontanesii

Cross-Links

• PubChem: 12600904
• LOTUS: LTS0207559
• wikiData: Q105254150