Sesquiterpene lactone TS-7

Details

• Internal ID: e578ba32-c4ed-42d8-a721-f3fae5a2f29d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: 8-hydroxy-8a-methyl-3,5-dimethylidene-3a,4,4a,6,7,8,9,9a-octahydrobenzo[f][1]benzofuran-2-one
• SMILES (Canonical): CC12CC3C(CC1C(=C)CCC2O)C(=C)C(=O)O3
• SMILES (Isomeric): CC12CC3C(CC1C(=C)CCC2O)C(=C)C(=O)O3
• InChI: InChI=1S/C15H20O3/c1-8-4-5-13(16)15(3)7-12-10(6-11(8)15)9(2)14(17)18-12/h10-13,16H,1-2,4-7H2,3H3
• InChI Key: GAUPAOVCTWBVKC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₀O₃
• Molecular Weight: 248.32 g/mol
• Exact Mass: 248.14124450 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.00

Synonyms

• NSC323246
• NSC-323246

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.46%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.55%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.06%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.82%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.28%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.14%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.68%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.30%	91.49%
CHEMBL1871	P10275	Androgen Receptor	80.11%	96.43%

Plants that contains it

• Inula japonica
• Iva asperifolia
• Stevia achalensis
• Telekia speciosa

Cross-Links

• PubChem: 331390
• LOTUS: LTS0083579
• wikiData: Q105005654