[(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate

Details

• Internal ID: 6264c62b-93e6-42dc-9df4-606cd58290d6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: [(3S,4R)-3-ethenyl-4-hydroxy-2,5-dimethylhex-5-en-2-yl] acetate
• SMILES (Canonical): CC(=C)C(C(C=C)C(C)(C)OC(=O)C)O
• SMILES (Isomeric): CC(=C)[C@@H]([C@H](C=C)C(C)(C)OC(=O)C)O
• InChI: InChI=1S/C12H20O3/c1-7-10(11(14)8(2)3)12(5,6)15-9(4)13/h7,10-11,14H,1-2H2,3-6H3/t10-,11-/m0/s1
• InChI Key: NONPMXXPXAQDJV-QWRGUYRKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀O₃
• Molecular Weight: 212.28 g/mol
• Exact Mass: 212.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 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
CHEMBL2581	P07339	Cathepsin D	93.12%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.90%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.94%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	88.72%	89.34%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.32%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.94%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.03%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	85.17%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.80%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.73%	99.17%

Plants that contains it

• Artemisia vulgaris

Cross-Links

• PubChem: 163190325
• LOTUS: LTS0133619
• wikiData: Q105182664