methyl (3aS,4S,5S,6E,11S,11aS)-5-acetyloxy-11-hydroxy-4-[(Z)-2-methylbut-2-enoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate

Details

• Internal ID: c741b941-e7c8-43ca-a8e0-800d8677c972
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: methyl (3aS,4S,5S,6E,11S,11aS)-5-acetyloxy-11-hydroxy-4-[(Z)-2-methylbut-2-enoyl]oxy-3,10-dimethylidene-2-oxo-4,5,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-6-carboxylate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2C(C(C(=C)CCC=C(C1OC(=O)C)C(=O)OC)O)OC(=O)C2=C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@H]1[C@@H]2[C@@H]([C@H](C(=C)CC/C=C(\[C@@H]1OC(=O)C)/C(=O)OC)O)OC(=O)C2=C
• InChI: InChI=1S/C23H28O9/c1-7-11(2)21(26)32-20-16-13(4)22(27)31-19(16)17(25)12(3)9-8-10-15(23(28)29-6)18(20)30-14(5)24/h7,10,16-20,25H,3-4,8-9H2,1-2,5-6H3/b11-7-,15-10+/t16-,17-,18-,19-,20-/m0/s1
• InChI Key: UBKIBKNWRDSTBV-AHRNSYHRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₈O₉
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.17333247 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 1.80

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	96.30%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.62%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.92%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.03%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.50%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.87%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.76%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.80%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.68%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.03%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	80.44%	91.19%

Plants that contains it

• Melampodium longipilum

Cross-Links

• PubChem: 163007667
• LOTUS: LTS0076486
• wikiData: Q105269436