3,6-Ditigloyloxytropane

Details

• Internal ID: ce08482a-6467-4ffb-bb38-e947d553e794
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: [(1R,3R,5S,6R)-8-methyl-6-[(E)-2-methylbut-2-enoyl]oxy-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(=CC)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(=C/C)/C
• InChI: InChI=1S/C18H27NO4/c1-6-11(3)17(20)22-14-8-13-9-16(15(10-14)19(13)5)23-18(21)12(4)7-2/h6-7,13-16H,8-10H2,1-5H3/b11-6+,12-7+/t13-,14-,15+,16-/m1/s1
• InChI Key: MJJVORBCNQQRMU-UWXIBPRXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₇NO₄
• Molecular Weight: 321.40 g/mol
• Exact Mass: 321.19400834 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.30

Synonyms

• MJJVORBCNQQRMU-UWXIBPRXSA-N
• DTXSID001313878
• 47295-99-8
• 3.alpha.,6.beta.-Ditigloyloxytropane

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	96.76%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.85%	97.21%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.79%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	90.45%	91.19%
CHEMBL284	P27487	Dipeptidyl peptidase IV	87.81%	95.69%
CHEMBL2581	P07339	Cathepsin D	86.80%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.62%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.49%	94.45%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	83.26%	100.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	82.12%	97.53%
CHEMBL217	P14416	Dopamine D2 receptor	81.36%	95.62%

Plants that contains it

• Datura innoxia

Cross-Links

• PubChem: 21769957
• LOTUS: LTS0173040
• wikiData: Q105165450