2-(4-Oxo-2-pent-2-enylcyclopentyl)acetic acid

Details

• Internal ID: dcbb771d-05de-4f1d-9c25-c9010f427e9d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones
• IUPAC Name: 2-(4-oxo-2-pent-2-enylcyclopentyl)acetic acid
• SMILES (Canonical): CCC=CCC1CC(=O)CC1CC(=O)O
• SMILES (Isomeric): CCC=CCC1CC(=O)CC1CC(=O)O
• InChI: InChI=1S/C12H18O3/c1-2-3-4-5-9-6-11(13)7-10(9)8-12(14)15/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)
• InChI Key: AUAYBDNKDWXWEX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₃
• Molecular Weight: 210.27 g/mol
• Exact Mass: 210.125594432 g/mol
• Topological Polar Surface Area (TPSA): 54.40 Ų
• XlogP: 1.50

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
CHEMBL2581	P07339	Cathepsin D	94.64%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.53%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.40%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.41%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.35%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.56%	94.45%

Plants that contains it

• Garcinia mangostana

Cross-Links

• PubChem: 162952830
• LOTUS: LTS0181983
• wikiData: Q104085772