8-Acetylegelolide

Details

• Internal ID: e227c7f6-d9c0-4788-855b-94a7e88bffba
• Taxonomy: Organoheterocyclic compounds > Cycloheptafurans
• IUPAC Name: (9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.02,6]trideca-1(13),10-dien-7-yl) acetate
• SMILES (Canonical): CC1C2C(CC(C3=COC(=C3C2OC1=O)C)(C)O)OC(=O)C
• SMILES (Isomeric): CC1C2C(CC(C3=COC(=C3C2OC1=O)C)(C)O)OC(=O)C
• InChI: InChI=1S/C16H20O6/c1-7-12-11(21-9(3)17)5-16(4,19)10-6-20-8(2)13(10)14(12)22-15(7)18/h6-7,11-12,14,19H,5H2,1-4H3
• InChI Key: KOUVNGDGNNAPQW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₆
• Molecular Weight: 308.33 g/mol
• Exact Mass: 308.12598835 g/mol
• Topological Polar Surface Area (TPSA): 86.00 Ų
• XlogP: 1.10

Synonyms

• 3-Oxaachillicin
• 8-Acetylegeloide
• 3-Oxa-achillicin
• CHEBI:172534
• (9-hydroxy-5,9,13-trimethyl-4-oxo-3,12-dioxatricyclo[8.3.0.02,6]trideca-1(13),10-dien-7-yl) acetate

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	97.04%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.52%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.44%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.80%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.16%	97.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.85%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.77%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.77%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.59%	89.00%

Plants that contains it

• Achillea collina
• Achillea millefolium

Cross-Links

• PubChem: 131752229
• LOTUS: LTS0102524
• wikiData: Q104393021