(1S,2R)-3-oxo-2-(2Z-pentenyl)cyclopentane-1-octanoic acid

Details

• Internal ID: 154856b6-d78f-4512-8b55-d756548052ed
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Prostaglandins and related compounds
• IUPAC Name: 8-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]octanoic acid
• SMILES (Canonical): CCC=CCC1C(CCC1=O)CCCCCCCC(=O)O
• SMILES (Isomeric): CC/C=C\C[C@@H]1[C@H](CCC1=O)CCCCCCCC(=O)O
• InChI: InChI=1S/C18H30O3/c1-2-3-7-11-16-15(13-14-17(16)19)10-8-5-4-6-9-12-18(20)21/h3,7,15-16H,2,4-6,8-14H2,1H3,(H,20,21)/b7-3-/t15-,16+/m0/s1
• InChI Key: BZXZFDKIRZBJEP-TTXFDSJOSA-N
• Popularity: 0 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: 4.70

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	96.20%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.14%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.50%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.96%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.91%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	85.52%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.97%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.48%	93.00%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	80.77%	92.26%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.10%	99.23%

Plants that contains it

• Brugmansia suaveolens

Cross-Links

• PubChem: 102330614
• LOTUS: LTS0051496
• wikiData: Q27114192