7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one

Details

• Internal ID: ef75723a-168d-40ee-9c04-18c749077e80
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Xanthanolides
• IUPAC Name: 7-methyl-3-methylidene-6-[(Z)-3-oxobut-1-enyl]-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-2-one
• InChI: InChI=1S/C15H18O3/c1-9-8-14-13(11(3)15(17)18-14)7-6-12(9)5-4-10(2)16/h4-6,9,13-14H,3,7-8H2,1-2H3/b5-4-
• InChI Key: RBRPTFMVULVGIC-PLNGDYQASA-N
• Popularity: 4 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: 2.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.05%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.45%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.40%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.94%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.88%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.05%	99.23%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.86%	97.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.54%	97.09%

Plants that contains it

• Xanthium strumarium

Cross-Links

• PubChem: 131751996
• LOTUS: LTS0072745
• wikiData: Q104402036