(S)-Santolina acetate

Details

• Internal ID: df709dff-f58c-4aae-a72d-35d71c45cc57
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: (3-ethenyl-2,5-dimethylhex-4-en-2-yl) acetate
• SMILES (Canonical): CC(=CC(C=C)C(C)(C)OC(=O)C)C
• SMILES (Isomeric): CC(=CC(C=C)C(C)(C)OC(=O)C)C
• InChI: InChI=1S/C12H20O2/c1-7-11(8-9(2)3)12(5,6)14-10(4)13/h7-8,11H,1H2,2-6H3
• InChI Key: NHUKUXHBUOLLAY-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: 3.30

Synonyms

• Santolinyl acetate
• CHEBI:172061
• NHUKUXHBUOLLAY-UHFFFAOYSA-N
• 3-ethenyl-2,5-dimethylhex-4-en-2-yl acetate
• (3-ethenyl-2,5-dimethylhex-4-en-2-yl) acetate
• Q67880173

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
CHEMBL2581	P07339	Cathepsin D	91.21%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.13%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	86.37%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.94%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.25%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.25%	96.95%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 21630872
• LOTUS: LTS0131708
• wikiData: Q67880173