[(1R,3S)-3-[(1R)-1-hydroperoxy-2-methylprop-2-enyl]-2,2-dimethylcyclopropyl]methyl acetate

Details

• Internal ID: 06faab8b-60cc-44cd-a3e5-8e9137aa1b9b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids
• IUPAC Name: [(1R,3S)-3-[(1R)-1-hydroperoxy-2-methylprop-2-enyl]-2,2-dimethylcyclopropyl]methyl acetate
• SMILES (Canonical): CC(=C)C(C1C(C1(C)C)COC(=O)C)OO
• SMILES (Isomeric): CC(=C)[C@@H]([C@H]1[C@H](C1(C)C)COC(=O)C)OO
• InChI: InChI=1S/C12H20O4/c1-7(2)11(16-14)10-9(12(10,4)5)6-15-8(3)13/h9-11,14H,1,6H2,2-5H3/t9-,10-,11+/m1/s1
• InChI Key: CEQHLAVWIQXFHI-MXWKQRLJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₄
• Molecular Weight: 228.28 g/mol
• Exact Mass: 228.13615911 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.30

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
CHEMBL4040	P28482	MAP kinase ERK2	99.13%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.80%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.95%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.81%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.43%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.47%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	84.15%	91.19%
CHEMBL2581	P07339	Cathepsin D	81.23%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.51%	82.69%

Plants that contains it

• Achillea nobilis

Cross-Links

• PubChem: 163063607
• LOTUS: LTS0188013
• wikiData: Q104955940