Asteriscunolide D

Details

• Internal ID: 530f7676-86e9-4fa0-93e9-ea6b14719453
• Taxonomy: Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides
• IUPAC Name: (4E,7E)-5,9,9-trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione
• SMILES (Canonical): CC1=CCCC2=CC(C(C=CC1=O)(C)C)OC2=O
• SMILES (Isomeric): C/C/1=C\CCC2=CC(C(/C=C/C1=O)(C)C)OC2=O
• InChI: InChI=1S/C15H18O3/c1-10-5-4-6-11-9-13(18-14(11)17)15(2,3)8-7-12(10)16/h5,7-9,13H,4,6H2,1-3H3/b8-7+,10-5+
• InChI Key: CAHQQYHQUHYOGU-LZIZUESTSA-N
• Popularity: 1 reference 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: 2.90

Synonyms

• ACon0_000023
• NCGC00169804-02
• (4E,7E)-5,9,9-Trimethyl-11-oxabicyclo[8.2.1]trideca-1(13),4,7-triene-6,12-dione

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	94.38%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.42%	91.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	89.09%	93.99%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.36%	99.23%
CHEMBL230	P35354	Cyclooxygenase-2	85.71%	89.63%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.11%	97.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.47%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.24%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.47%	100.00%

Plants that contains it

• Asteriscus graveolens
• Asteriscus graveolens subsp. graveolens

Cross-Links

• PubChem: 13919623
• LOTUS: LTS0084426
• wikiData: Q104951372