[2,2-Dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl acetate

Details

• Internal ID: c56866b9-6ba7-4e32-bd56-516f020af856
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl acetate
• SMILES (Canonical): CC(=CC1C(C1(C)C)COC(=O)C)C
• SMILES (Isomeric): CC(=CC1C(C1(C)C)COC(=O)C)C
• InChI: InChI=1S/C12H20O2/c1-8(2)6-10-11(12(10,4)5)7-14-9(3)13/h6,10-11H,7H2,1-5H3
• InChI Key: OTWVMTYIYNDIOQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₂
• Molecular Weight: 196.29 g/mol
• Exact Mass: 196.146329876 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.10

Synonyms

• NSC 31314
• [2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropyl]methyl acetate
• NSC31314
• SCHEMBL1325686
• DTXSID20283414
• NSC-31314

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	96.84%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.70%	83.82%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.65%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.23%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.61%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	85.47%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	84.50%	90.17%
CHEMBL226	P30542	Adenosine A1 receptor	82.01%	95.93%
CHEMBL2581	P07339	Cathepsin D	81.77%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.29%	96.95%

Plants that contains it

• Artemisia cana
• Artemisia tridentata
• Grindelia hirsutula
• Tanacetum vulgare

Cross-Links

• PubChem: 233175
• LOTUS: LTS0153151
• wikiData: Q82017973