Atripliciolidtiglate

Details

• Internal ID: c71f8ba5-8f27-4695-a600-06ae98f9a23e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones
• IUPAC Name: [(2Z,4R,8R,9R,11R)-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2(C(=O)C=C(O2)C(=CC3C1C(=C)C(=O)O3)C)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@@H]1C[C@@]2(C(=O)C=C(O2)/C(=C\[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)C
• InChI: InChI=1S/C20H22O6/c1-6-10(2)18(22)25-15-9-20(5)16(21)8-13(26-20)11(3)7-14-17(15)12(4)19(23)24-14/h6-8,14-15,17H,4,9H2,1-3,5H3/b10-6+,11-7-/t14-,15-,17+,20-/m1/s1
• InChI Key: QATUWZPYBIHFFR-GAZZCERVSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₆
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.14163842 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 2.40

Synonyms

• CHEMBL190485
• BDBM50466119

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	98.34%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.65%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.70%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.91%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.50%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.58%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.63%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.64%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.32%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.26%	95.89%
CHEMBL2581	P07339	Cathepsin D	81.85%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.27%	100.00%

Plants that contains it

• Aldama robusta
• Chresta sphaerocephala
• Heliomeris multiflora
• Pappobolus stuebelii

Cross-Links

• PubChem: 14314512
• LOTUS: LTS0131006
• wikiData: Q104398777