(E)-5-[(3S,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-yl]-4-methyl-5-oxopent-2-enoic acid

Details

• Internal ID: 84b0f41d-fded-4ae0-bee9-a9278c3d4675
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids
• IUPAC Name: (E)-5-[(3S,3aS,6R,6aS)-3,6-dimethyl-2-oxo-3a,4,5,6a-tetrahydro-3H-cyclopenta[b]furan-6-yl]-4-methyl-5-oxopent-2-enoic acid
• InChI: InChI=1S/C15H20O5/c1-8(4-5-11(16)17)12(18)15(3)7-6-10-9(2)14(19)20-13(10)15/h4-5,8-10,13H,6-7H2,1-3H3,(H,16,17)/b5-4+/t8?,9-,10-,13-,15-/m0/s1
• InChI Key: DFKXYPCOYOJYAQ-INJRFWIOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₅
• Molecular Weight: 280.32 g/mol
• Exact Mass: 280.13107373 g/mol
• Topological Polar Surface Area (TPSA): 80.70 Ų
• XlogP: 1.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.77%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.23%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.19%	97.25%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.67%	96.47%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.23%	99.23%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.18%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.77%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.41%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.30%	91.19%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.06%	94.45%

Plants that contains it

• Artemisia gmelinii

Cross-Links

• PubChem: 15690521
• LOTUS: LTS0085637
• wikiData: Q104977964