3-Hydroxy-6-tigloyloxytropane

Details

• Internal ID: 8285c590-73c9-465c-a2cc-efc4bb25f2da
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: [(1S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-6-yl] (E)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2CC(CC1N2C)O
• SMILES (Isomeric): C/C=C(\C)/C(=O)OC1C[C@@H]2CC(C[C@H]1N2C)O
• InChI: InChI=1S/C13H21NO3/c1-4-8(2)13(16)17-12-6-9-5-10(15)7-11(12)14(9)3/h4,9-12,15H,5-7H2,1-3H3/b8-4+/t9-,10?,11+,12?/m0/s1
• InChI Key: FSTVJNLNEVDORU-IWMMXTRQSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₁NO₃
• Molecular Weight: 239.31 g/mol
• Exact Mass: 239.15214353 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 1.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.48%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	94.89%	97.21%
CHEMBL340	P08684	Cytochrome P450 3A4	89.12%	91.19%
CHEMBL2581	P07339	Cathepsin D	87.31%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.91%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.37%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.54%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	83.77%	90.17%
CHEMBL284	P27487	Dipeptidyl peptidase IV	83.71%	95.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.31%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.13%	99.23%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.13%	97.47%

Plants that contains it

• Datura innoxia
• Datura stramonium

Cross-Links

• PubChem: 129662863
• LOTUS: LTS0205453
• wikiData: Q105000864