5-(2-Hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl)-3-methylidene-4-(3-oxobutyl)oxolan-2-one

Details

• Internal ID: c882bfc6-2960-4601-a355-add3920e2c54
• Taxonomy: Organoheterocyclic compounds > Lactones > Gamma butyrolactones
• IUPAC Name: 5-(2-hydroxy-2-methyl-5-oxocyclopent-3-en-1-yl)-3-methylidene-4-(3-oxobutyl)oxolan-2-one
• SMILES (Canonical): CC(=O)CCC1C(OC(=O)C1=C)C2C(=O)C=CC2(C)O
• SMILES (Isomeric): CC(=O)CCC1C(OC(=O)C1=C)C2C(=O)C=CC2(C)O
• InChI: InChI=1S/C15H18O5/c1-8(16)4-5-10-9(2)14(18)20-13(10)12-11(17)6-7-15(12,3)19/h6-7,10,12-13,19H,2,4-5H2,1,3H3
• InChI Key: RTOGTHJTQOMSQZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 0.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.28%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.68%	85.14%
CHEMBL2581	P07339	Cathepsin D	89.20%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.21%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.42%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.04%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.18%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.92%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.67%	86.33%

Plants that contains it

• Artemisia gilvescens
• Artemisia xanthochroa
• Artemisia xerophytica
• Pentzia incana
• Seriphidium deserti

Cross-Links

• PubChem: 13918467
• LOTUS: LTS0122823
• wikiData: Q105245300