(3S,3aR,8aS,9aR)-3,5,8a-trimethyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2,6-dione

Details

• Internal ID: 619ad39e-13a5-4cec-af1c-3255784968b2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives
• IUPAC Name: (3S,3aR,8aS,9aR)-3,5,8a-trimethyl-3a,4,9,9a-tetrahydro-3H-benzo[f][1]benzofuran-2,6-dione
• InChI: InChI=1S/C15H18O3/c1-8-10-6-11-9(2)12(16)4-5-15(11,3)7-13(10)18-14(8)17/h4-5,8,10,13H,6-7H2,1-3H3/t8-,10+,13+,15+/m0/s1
• InChI Key: IAFLATQAKKHUAC-IKECWLCDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₃
• Molecular Weight: 246.30 g/mol
• Exact Mass: 246.125594432 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.20

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.51%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.59%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.05%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	88.96%	94.80%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	87.68%	93.40%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	85.15%	86.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.87%	89.00%
CHEMBL1914	P06276	Butyrylcholinesterase	83.46%	95.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.78%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.53%	97.09%

Plants that contains it

• Ferreyranthus fruticosus

Cross-Links

• PubChem: 14021278
• LOTUS: LTS0123996
• wikiData: Q105036073