2-[(3aR,4S,6S,7R,7aR)-4-acetyloxy-6-ethenyl-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enyl acetate

Details

• Internal ID: a140f74c-20f4-434f-82ef-bdb2169fcc6c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
• IUPAC Name: 2-[(3aR,4S,6S,7R,7aR)-4-acetyloxy-6-ethenyl-6-methyl-3-methylidene-2-oxo-4,5,7,7a-tetrahydro-3aH-1-benzofuran-7-yl]prop-2-enyl acetate
• InChI: InChI=1S/C19H24O6/c1-7-19(6)8-14(24-13(5)21)15-11(3)18(22)25-17(15)16(19)10(2)9-23-12(4)20/h7,14-17H,1-3,8-9H2,4-6H3/t14-,15+,16+,17-,19+/m0/s1
• InChI Key: GHCGLGLMFUFRDH-WAXPSYRMSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₆
• Molecular Weight: 348.40 g/mol
• Exact Mass: 348.15728848 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 3.00

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.40%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.57%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.38%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.63%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.16%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.27%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	87.04%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.41%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	83.36%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.68%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.11%	91.07%

Plants that contains it

• Cyanthillium cinereum

Cross-Links

• PubChem: 162998830
• LOTUS: LTS0124617
• wikiData: Q105008439