5-(3-Hydroxy-5-oxocyclopenten-1-yl)-3-methylidene-4-(3-oxobutyl)oxolan-2-one

Details

• Internal ID: 78d4ad5d-ef90-4a94-a872-43e6e781130e
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-(3-hydroxy-5-oxocyclopenten-1-yl)-3-methylidene-4-(3-oxobutyl)oxolan-2-one
• SMILES (Canonical): CC(=O)CCC1C(OC(=O)C1=C)C2=CC(CC2=O)O
• SMILES (Isomeric): CC(=O)CCC1C(OC(=O)C1=C)C2=CC(CC2=O)O
• InChI: InChI=1S/C14H16O5/c1-7(15)3-4-10-8(2)14(18)19-13(10)11-5-9(16)6-12(11)17/h5,9-10,13,16H,2-4,6H2,1H3
• InChI Key: PIOUPHAFKOSIMN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₅
• Molecular Weight: 264.27 g/mol
• Exact Mass: 264.09977361 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: -0.40

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.24%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	94.91%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.70%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.08%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.07%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.85%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.38%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.34%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.67%	94.73%

Plants that contains it

• Artemisia xerophytica

Cross-Links

• PubChem: 163005047
• LOTUS: LTS0213554
• wikiData: Q105209624