(10E)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid

Details

• Internal ID: 6746a4b7-ddc0-42c0-889b-1c6f084eb470
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: (10E)-9,12,13-trihydroxyoctadeca-10,15-dienoic acid
• SMILES (Canonical): CCC=CCC(C(C=CC(CCCCCCCC(=O)O)O)O)O
• SMILES (Isomeric): CCC=CCC(C(/C=C/C(CCCCCCCC(=O)O)O)O)O
• InChI: InChI=1S/C18H32O5/c1-2-3-7-11-16(20)17(21)14-13-15(19)10-8-5-4-6-9-12-18(22)23/h3,7,13-17,19-21H,2,4-6,8-12H2,1H3,(H,22,23)/b7-3?,14-13+
• InChI Key: MKYUCBXUUSZMQB-OUFYTKNASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₂O₅
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.22497412 g/mol
• Topological Polar Surface Area (TPSA): 98.00 Ų
• XlogP: 2.60

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	96.38%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.18%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.45%	98.95%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	90.08%	97.29%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	89.09%	92.26%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.51%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	84.91%	83.82%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.59%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.54%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	82.45%	90.17%
CHEMBL1781	P11387	DNA topoisomerase I	81.74%	97.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	80.21%	85.94%

Plants that contains it

• Arabidopsis thaliana
• Corchorus olitorius

Cross-Links

• PubChem: 164511912
• LOTUS: LTS0151534
• wikiData: Q105166337