Sesquiterpene lactone TS-5

Details

• Internal ID: 82d82fe5-39b5-46ab-89aa-24e3fda5c8e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: 4a-hydroxy-8a-methyl-3-methylidenespiro[4,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
• InChI: InChI=1S/C15H20O4/c1-9-10-6-15(17)13(2,7-11(10)19-12(9)16)4-3-5-14(15)8-18-14/h10-11,17H,1,3-8H2,2H3
• InChI Key: UFRJLTNQNNHRPM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.32 g/mol
• Exact Mass: 264.13615911 g/mol
• Topological Polar Surface Area (TPSA): 59.10 Ų
• XlogP: 1.30

Synonyms

• SESQUITERPENE LACTONE TS-5
• NSC-323244

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.21%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.02%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.51%	85.14%
CHEMBL1951	P21397	Monoamine oxidase A	92.27%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.04%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.77%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.14%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.78%	93.03%
CHEMBL2581	P07339	Cathepsin D	84.84%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.74%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.07%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.03%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.00%	96.09%

Plants that contains it

• Inula racemosa

Cross-Links

• PubChem: 331389
• LOTUS: LTS0056779
• wikiData: Q105272054