8-(5-Hydroxy-4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoic acid

Details

• Internal ID: aba08b91-957b-4e6b-8450-367ad877938f
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: 8-(5-hydroxy-4-oxo-5-pent-2-enylcyclopent-2-en-1-yl)octanoic acid
• SMILES (Canonical): CCC=CCC1(C(C=CC1=O)CCCCCCCC(=O)O)O
• SMILES (Isomeric): CCC=CCC1(C(C=CC1=O)CCCCCCCC(=O)O)O
• InChI: InChI=1S/C18H28O4/c1-2-3-9-14-18(22)15(12-13-16(18)19)10-7-5-4-6-8-11-17(20)21/h3,9,12-13,15,22H,2,4-8,10-11,14H2,1H3,(H,20,21)
• InChI Key: JTVFMTUJWPGXRA-UHFFFAOYSA-N
• Popularity: 0 references 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: 3.70

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	96.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.88%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.31%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.61%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	87.09%	90.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.54%	100.00%

Plants that contains it

• Chromolaena morii

Cross-Links

• PubChem: 163085850
• LOTUS: LTS0135810
• wikiData: Q105135028