3beta-Tigloyloxy-6beta-acetoxytropane

Details

• Internal ID: 85cc992b-f60f-4aed-be4a-5c9957575840
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: [(1R,3S,5S,6R)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2CC(C(C1)N2C)OC(=O)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1C[C@@H]2C[C@H]([C@H](C1)N2C)OC(=O)C
• InChI: InChI=1S/C15H23NO4/c1-5-9(2)15(18)20-12-6-11-7-14(19-10(3)17)13(8-12)16(11)4/h5,11-14H,6-8H2,1-4H3/b9-5+/t11-,12+,13+,14-/m1/s1
• InChI Key: JZEPGIHACXZLFL-NYKPPTNSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₃NO₄
• Molecular Weight: 281.35 g/mol
• Exact Mass: 281.16270821 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.10

Synonyms

• 3.beta.-Tigloyloxy-6.beta.-acetoxytropane

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.26%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.31%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.49%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	90.45%	91.19%
CHEMBL2581	P07339	Cathepsin D	88.36%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.56%	94.45%
CHEMBL284	P27487	Dipeptidyl peptidase IV	87.54%	95.69%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.62%	96.95%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.69%	97.53%
CHEMBL217	P14416	Dopamine D2 receptor	81.50%	95.62%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	81.10%	100.00%

Plants that contains it

• Datura stramonium

Cross-Links

• PubChem: 91750082
• LOTUS: LTS0052418
• wikiData: Q105137364