methyl (3aS,4R,5S,6Z,10Z,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2S)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate

Details

• Internal ID: 536d900f-fe3b-4008-a709-6928f16364d8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: methyl (3aS,4R,5S,6Z,10Z,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2S)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
• SMILES (Canonical): CCC(C)C(=O)OC1C(C2C(C=C(CCC=C1C(=O)OC)CO)OC(=O)C2=C)OC(=O)C
• SMILES (Isomeric): CC[C@H](C)C(=O)O[C@@H]\1[C@@H]([C@@H]2[C@@H](/C=C(/CC/C=C1\C(=O)OC)\CO)OC(=O)C2=C)OC(=O)C
• InChI: InChI=1S/C23H30O9/c1-6-12(2)21(26)32-19-16(23(28)29-5)9-7-8-15(11-24)10-17-18(13(3)22(27)31-17)20(19)30-14(4)25/h9-10,12,17-20,24H,3,6-8,11H2,1-2,4-5H3/b15-10-,16-9-/t12-,17+,18-,19-,20+/m0/s1
• InChI Key: WZGLSXXHBBQBMZ-GLPKCRSTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₉
• Molecular Weight: 450.50 g/mol
• Exact Mass: 450.18898253 g/mol
• Topological Polar Surface Area (TPSA): 125.00 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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.68%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.81%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.30%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.37%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.26%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	88.17%	97.79%
CHEMBL3401	O75469	Pregnane X receptor	83.96%	94.73%
CHEMBL299	P17252	Protein kinase C alpha	83.48%	98.03%
CHEMBL5255	O00206	Toll-like receptor 4	83.30%	92.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.02%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.87%	97.14%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.62%	94.33%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.54%	95.71%

Plants that contains it

• Melampodium cinereum

Cross-Links

• PubChem: 162924766
• LOTUS: LTS0216409
• wikiData: Q105323130