1,5,8-Trimethyl-3a,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-2,7-dione

Details

• Internal ID: 734408d4-f9a8-47e8-a0ee-60baec0b8b4f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: 1,5,8-trimethyl-3a,4,5,5a,6,9a-hexahydrobenzo[e][1]benzofuran-2,7-dione
• InChI: InChI=1S/C15H18O3/c1-7-5-13-14(9(3)15(17)18-13)11-4-8(2)12(16)6-10(7)11/h4,7,10-11,13H,5-6H2,1-3H3
• InChI Key: JCTYUEGJVULBEI-UHFFFAOYSA-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: 1.80

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.48%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.97%	94.80%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.31%	86.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.40%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.37%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.13%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.59%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.51%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.03%	91.11%

Plants that contains it

• Ageratina adenophora

Cross-Links

• PubChem: 163048554
• LOTUS: LTS0107266
• wikiData: Q105125082