[(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate

Details

• Internal ID: e8b48273-4feb-4028-849d-dcea8b108662
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(3S)-3-ethenyl-5-methyl-2-methylidenehex-4-enyl] acetate
• SMILES (Canonical): CC(=CC(C=C)C(=C)COC(=O)C)C
• SMILES (Isomeric): CC(=C[C@H](C=C)C(=C)COC(=O)C)C
• InChI: InChI=1S/C12H18O2/c1-6-12(7-9(2)3)10(4)8-14-11(5)13/h6-7,12H,1,4,8H2,2-3,5H3/t12-/m0/s1
• InChI Key: OMXMXPLKVRQEIQ-LBPRGKRZSA-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: 3.50

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	95.32%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.24%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.47%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.00%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	86.91%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.05%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.81%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.28%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.22%	91.11%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 163044311
• LOTUS: LTS0134381
• wikiData: Q105194543