4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione

Details

• Internal ID: 71917aca-8b1f-45c7-bdb3-a37fa2c3b52f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds > Beta-diketones
• IUPAC Name: 4-methyl-5-[(2S,3S,4S)-4-methyl-5-oxo-3-(3-oxobutyl)oxolan-2-yl]cyclopent-4-ene-1,3-dione
• SMILES (Canonical): CC1C(C(OC1=O)C2=C(C(=O)CC2=O)C)CCC(=O)C
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H](OC1=O)C2=C(C(=O)CC2=O)C)CCC(=O)C
• InChI: InChI=1S/C15H18O5/c1-7(16)4-5-10-8(2)15(19)20-14(10)13-9(3)11(17)6-12(13)18/h8,10,14H,4-6H2,1-3H3/t8-,10-,14-/m0/s1
• InChI Key: OEIXSGHSUKFZJN-BXGCZWRVSA-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): 77.50 Ų
• XlogP: 0.60

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
CHEMBL4040	P28482	MAP kinase ERK2	96.12%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.84%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.98%	99.23%
CHEMBL2581	P07339	Cathepsin D	89.66%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.86%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.25%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.73%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.01%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	82.05%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.50%	93.03%

Plants that contains it

• Artemisia gorgonum

Cross-Links

• PubChem: 25180953
• LOTUS: LTS0093840
• wikiData: Q105190313