(9-Acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate

Details

• Internal ID: 5babb39c-000e-454e-bd5c-8c4c78c3917f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: (9-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 4-acetyloxy-2-(acetyloxymethyl)but-2-enoate
• InChI: InChI=1S/C26H32O10/c1-14-7-8-21(34-19(6)29)15(2)12-23-24(16(3)25(30)35-23)22(11-14)36-26(31)20(13-33-18(5)28)9-10-32-17(4)27/h7,9,12,21-24H,3,8,10-11,13H2,1-2,4-6H3
• InChI Key: AVKIJPSMOHWWMM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₁₀
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.19954721 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 1.70

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	97.45%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.62%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.79%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	89.51%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.22%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.01%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.52%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.27%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	80.41%	90.17%

Plants that contains it

• Helogyne hutchisonii

Cross-Links

• PubChem: 74193159
• LOTUS: LTS0228614
• wikiData: Q104919599