(10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid

Details

• Internal ID: 74807501-d55e-4ac2-980e-bc6832bf6f92
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: (10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid
• SMILES (Canonical): CCC(C=CC=CC=CC(=O)CCCCCCCC(=O)O)O
• SMILES (Isomeric): CC[C@@H](/C=C/C=C/C=C/C(=O)CCCCCCCC(=O)O)O
• InChI: InChI=1S/C18H28O4/c1-2-16(19)12-8-6-7-10-14-17(20)13-9-4-3-5-11-15-18(21)22/h6-8,10,12,14,16,19H,2-5,9,11,13,15H2,1H3,(H,21,22)/b7-6+,12-8+,14-10+/t16-/m0/s1
• InChI Key: KLFMLBSZQZVKDC-JMJILCHISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₈O₄
• Molecular Weight: 308.40 g/mol
• Exact Mass: 308.19875937 g/mol
• Topological Polar Surface Area (TPSA): 74.60 Ų
• XlogP: 3.50

Synonyms

• (10E,12E,14E,16S)-16-hydroxy-9-oxooctadeca-10,12,14-trienoic acid
• (S,10E,12E,14E)-16-Hydroxy-9-oxooctadeca-10,12,14-trienoic acid
• SCHEMBL6562363
• CHEMBL1668472

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	95.52%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.55%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.64%	91.11%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	86.17%	92.26%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.78%	100.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	82.34%	97.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.72%	96.95%

Plants that contains it

• Isatis tinctoria
• Isodon excisus

Cross-Links

• PubChem: 22956671
• LOTUS: LTS0230124
• wikiData: Q105142585