6-alpha-Tigloyl-oxyglaucarubol

Details

• Internal ID: 8dd1b6f0-ed18-4119-9bf4-7ee3e34fb357
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Quassinoids
• IUPAC Name: [(1S,5R,6R,7S,8R,11S,12R,13S,16S,17S,18S,19R)-4,5,8,16,17-pentahydroxy-6,14,18-trimethyl-9-oxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C2C(=CC(C(C2(C3C45C1OC(=O)C(C4C(C(C3(OC5)O)O)C)O)C)O)O)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@@H]1[C@H]2C(=C[C@@H]([C@H]([C@@]2([C@@H]3[C@@]45[C@@H]1OC(=O)[C@@H]([C@H]4[C@H]([C@H](C3(OC5)O)O)C)O)C)O)O)C
• InChI: InChI=1S/C25H34O10/c1-6-9(2)20(30)34-16-13-10(3)7-12(26)18(29)23(13,5)22-24-8-33-25(22,32)17(28)11(4)14(24)15(27)21(31)35-19(16)24/h6-7,11-19,22,26-29,32H,8H2,1-5H3/b9-6+/t11-,12+,13-,14-,15-,16-,17-,18-,19-,22-,23-,24-,25?/m1/s1
• InChI Key: OMOJVYZMOHWBDG-SCCYAIPWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₄O₁₀
• Molecular Weight: 494.50 g/mol
• Exact Mass: 494.21519728 g/mol
• Topological Polar Surface Area (TPSA): 163.00 Ų
• XlogP: -0.40

Synonyms

• 6-alpha-Tigloyl-oxyglaucarubol

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	92.77%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.38%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.18%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.65%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.28%	89.34%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.24%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.89%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.87%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.49%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.60%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.93%	91.07%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.05%	93.40%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.51%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	81.24%	91.19%
CHEMBL2581	P07339	Cathepsin D	81.13%	98.95%

Plants that contains it

• Quassia undulata

Cross-Links

• PubChem: 5458897
• LOTUS: LTS0238916
• wikiData: Q105194431