Juniperonic acid

Details

• Internal ID: 462d8ec8-150c-4065-bb80-394756a250a2
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids
• IUPAC Name: (5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoic acid
• SMILES (Canonical): CCC=CCC=CCC=CCCCCC=CCCCC(=O)O
• SMILES (Isomeric): CC/C=C\C/C=C\C/C=C\CCCC/C=C\CCCC(=O)O
• InChI: InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,15-16H,2,5,8,11-14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,16-15-
• InChI Key: JDKIKEYFSJUYJZ-OUJQXAOTSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 6.00

Synonyms

• 5Z,11Z,14Z,17Z-eicosatetraenoic acid
• (5Z,11Z,14Z,17Z)-icosatetraenoic acid
• C20:4n-3,6,9,15
• all-cis-5,11,14,17-eicosatetraenoic acid
• LMFA01030394
• SCHEMBL6119205
• CHEBI:82835
• (5Z,11Z,14Z,17Z)-icosa-5,11,14,17-tetraenoic acid
• (5Z,11Z,14Z,17Z)-eicosatetraenoic acid
• all-cis-5,11,14,17-icosatetraenoic acid
• Q27156397
• 5(Z),11(Z),14(Z),17(Z)-EICOSATETRAENOIC ACID

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
CHEMBL3060	Q9Y345	Glycine transporter 2	95.34%	99.17%
CHEMBL2581	P07339	Cathepsin D	94.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.04%	96.09%
CHEMBL1781	P11387	DNA topoisomerase I	91.31%	97.00%
CHEMBL221	P23219	Cyclooxygenase-1	90.37%	90.17%
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	83.97%	90.75%

Plants that contains it

• Juniperus phoenicea
• Platycladus orientalis

Cross-Links

• PubChem: 5312543
• LOTUS: LTS0171944
• wikiData: Q27156397