Tricladolide D

Details

• Internal ID: dfee7b37-a1bf-4c9f-915d-c523a74d4299
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: 3-methyl-4-[(E)-oct-1-enyl]furan-2,5-dione
• SMILES (Canonical): CCCCCCC=CC1=C(C(=O)OC1=O)C
• SMILES (Isomeric): CCCCCC/C=C/C1=C(C(=O)OC1=O)C
• InChI: InChI=1S/C13H18O3/c1-3-4-5-6-7-8-9-11-10(2)12(14)16-13(11)15/h8-9H,3-7H2,1-2H3/b9-8+
• InChI Key: CHGNHJANWFHRHG-CMDGGOBGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₃
• Molecular Weight: 222.28 g/mol
• Exact Mass: 222.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.90

Synonyms

• CHEMBL3581629

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
CHEMBL230	P35354	Cyclooxygenase-2	96.43%	89.63%
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	94.11%	85.94%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	93.83%	92.08%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.04%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.37%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.91%	95.56%
CHEMBL1907	P15144	Aminopeptidase N	83.73%	93.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.56%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.39%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.83%	96.00%
CHEMBL1781	P11387	DNA topoisomerase I	81.43%	97.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.46%	91.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.34%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11708371
• LOTUS: LTS0095745
• wikiData: Q77517255