[(2R)-2,3-dihydroxypropyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate

Details

• Internal ID: fd766a75-b110-47c2-b2d2-a297fa4d8d1e
• Taxonomy: Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols
• IUPAC Name: [(2R)-2,3-dihydroxypropyl] (2E,4S,5S,6E)-4,5-dihydroxyocta-2,6-dienoate
• SMILES (Canonical): CC=CC(C(C=CC(=O)OCC(CO)O)O)O
• SMILES (Isomeric): C/C=C/[C@@H]([C@H](/C=C/C(=O)OC[C@@H](CO)O)O)O
• InChI: InChI=1S/C11H18O6/c1-2-3-9(14)10(15)4-5-11(16)17-7-8(13)6-12/h2-5,8-10,12-15H,6-7H2,1H3/b3-2+,5-4+/t8-,9+,10+/m1/s1
• InChI Key: ZNTNUBKHLXBEIN-MGWSQPPBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₈O₆
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.11033829 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -1.40

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	94.51%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	92.21%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.31%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.41%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.55%	86.33%
CHEMBL2581	P07339	Cathepsin D	82.54%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.17%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.55%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163024463
• LOTUS: LTS0135721
• wikiData: Q105380207