Macaene

Details

• Internal ID: 6225a642-bd80-4fe9-9531-8c37c4e0c05d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
• IUPAC Name: (6E,8E)-5-oxooctadeca-6,8-dienoic acid
• SMILES (Canonical): CCCCCCCCCC=CC=CC(=O)CCCC(=O)O
• SMILES (Isomeric): CCCCCCCCC/C=C/C=C/C(=O)CCCC(=O)O
• InChI: InChI=1S/C18H30O3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(19)15-13-16-18(20)21/h10-12,14H,2-9,13,15-16H2,1H3,(H,20,21)/b11-10+,14-12+
• InChI Key: YVWMHFYOIJMUMN-CYZWUHAYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₃
• Molecular Weight: 294.40 g/mol
• Exact Mass: 294.21949481 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 5.40

Synonyms

• 5-Oxo-6E,8E-octadecadienoic acid
• UNII-28870H68FZ
• 28870H68FZ
• 6,8-Octadecadienoic acid, 5-oxo-, (6E,8E)-
• 405906-96-9
• (6E,8E)-5-oxooctadeca-6,8-dienoic acid
• Q27254281

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
CHEMBL230	P35354	Cyclooxygenase-2	99.04%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.35%	99.17%
CHEMBL2581	P07339	Cathepsin D	95.67%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.76%	90.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.73%	92.08%
CHEMBL1781	P11387	DNA topoisomerase I	91.01%	97.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.45%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.89%	96.95%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	87.65%	96.00%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.09%	97.29%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.58%	91.11%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	83.26%	92.26%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.17%	89.34%

Plants that contains it

• Lepidium meyenii

Cross-Links

• PubChem: 90478988
• LOTUS: LTS0081419
• wikiData: Q27254281