[(3aR,4R,6E,10Z,11aS)-6,10-dimethyl-3-methylidene-2,9-dioxo-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate

Details

• Internal ID: 46ee4937-8a9f-4c32-9ae8-5c94a4d9d71e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives
• IUPAC Name: [(3aR,4R,6E,10Z,11aS)-6,10-dimethyl-3-methylidene-2,9-dioxo-4,5,8,11a-tetrahydro-3aH-cyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
• SMILES (Canonical): CC1=CCC(=O)C(=CC2C(C(C1)OC(=O)C(=CCO)C)C(=C)C(=O)O2)C
• SMILES (Isomeric): C/C/1=C\CC(=O)/C(=C\[C@H]2[C@@H]([C@@H](C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2)/C
• InChI: InChI=1S/C20H24O6/c1-11-5-6-15(22)13(3)10-17-18(14(4)20(24)26-17)16(9-11)25-19(23)12(2)7-8-21/h5,7,10,16-18,21H,4,6,8-9H2,1-3H3/b11-5+,12-7+,13-10-/t16-,17+,18-/m1/s1
• InChI Key: TUZUGEUMKBXBJZ-KHOSSXNJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₆
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.15728848 g/mol
• Topological Polar Surface Area (TPSA): 89.90 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	95.70%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.26%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.46%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	89.36%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.20%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.45%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.23%	99.23%

Plants that contains it

• Eupatorium altissimum

Cross-Links

• PubChem: 162893484
• LOTUS: LTS0177794
• wikiData: Q105265139