(E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid

Details

• Internal ID: a830c306-de73-437e-8ecb-d13e64e5cb84
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (E,3R)-4-formyl-3-(2-methoxy-2-oxoethyl)hex-4-enoic acid
• SMILES (Canonical): CC=C(C=O)C(CC(=O)O)CC(=O)OC
• SMILES (Isomeric): C/C=C(/C=O)\[C@H](CC(=O)O)CC(=O)OC
• InChI: InChI=1S/C10H14O5/c1-3-7(6-11)8(4-9(12)13)5-10(14)15-2/h3,6,8H,4-5H2,1-2H3,(H,12,13)/b7-3-/t8-/m1/s1
• InChI Key: USBRZMAIEUDVTA-LSFDQVSLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₄O₅
• Molecular Weight: 214.21 g/mol
• Exact Mass: 214.08412354 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: -0.10

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	96.79%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.65%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.59%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	88.10%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	86.23%	91.19%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.22%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.74%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.54%	94.33%
CHEMBL1255126	O15151	Protein Mdm4	81.92%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.78%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.44%	91.11%
CHEMBL3776	Q14790	Caspase-8	80.00%	97.06%

Plants that contains it

• Ligustrum lucidum

Cross-Links

• PubChem: 163195358
• LOTUS: LTS0190814
• wikiData: Q105278112