3-Tropoyloxy-6-acetoxytropane

Details

• Internal ID: cc5a4a97-e81d-46a7-b3e7-cb369b157e9a
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: [(1R,5S)-6-acetyloxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate
• SMILES (Canonical): CC(=O)OC1CC2CC(CC1N2C)OC(=O)C(CO)C3=CC=CC=C3
• SMILES (Isomeric): CC(=O)OC1C[C@H]2CC(C[C@@H]1N2C)OC(=O)C(CO)C3=CC=CC=C3
• InChI: InChI=1S/C19H25NO5/c1-12(22)24-18-9-14-8-15(10-17(18)20(14)2)25-19(23)16(11-21)13-6-4-3-5-7-13/h3-7,14-18,21H,8-11H2,1-2H3/t14-,15?,16?,17+,18?/m1/s1
• InChI Key: HMSYCWNYGYVPME-PYSDOYAXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₅NO₅
• Molecular Weight: 347.40 g/mol
• Exact Mass: 347.17327290 g/mol
• Topological Polar Surface Area (TPSA): 76.10 Ų
• XlogP: 1.40

Synonyms

• HMSYCWNYGYVPME-PYSDOYAXSA-N

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
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	99.01%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.98%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	98.28%	94.08%
CHEMBL2581	P07339	Cathepsin D	97.10%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	95.64%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.53%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.21%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	87.08%	91.19%
CHEMBL5028	O14672	ADAM10	85.91%	97.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.42%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.72%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	80.73%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.21%	99.17%

Plants that contains it

• Datura stramonium

Cross-Links

• PubChem: 91750092
• LOTUS: LTS0206735
• wikiData: Q105030670