3beta-Phenylacetoxytropane

Details

• Internal ID: 2632566d-4842-4082-89ea-d287097c4020
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-phenylacetate
• SMILES (Canonical): CN1C2CCC1CC(C2)OC(=O)CC3=CC=CC=C3
• SMILES (Isomeric): CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)CC3=CC=CC=C3
• InChI: InChI=1S/C16H21NO2/c1-17-13-7-8-14(17)11-15(10-13)19-16(18)9-12-5-3-2-4-6-12/h2-6,13-15H,7-11H2,1H3/t13-,14+,15?
• InChI Key: DCINQANYMBYYCH-YIONKMFJSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₁NO₂
• Molecular Weight: 259.34 g/mol
• Exact Mass: 259.157228913 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.90

Synonyms

• 3a-phenylacetoxytropane
• 3.beta.-Phenylacetoxytropane
• SCHEMBL5791676
• SCHEMBL13698870
• DCINQANYMBYYCH-QDMKHBRRSA-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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.60%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.74%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.19%	94.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	93.14%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.00%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.27%	90.17%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	88.14%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.10%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.72%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.65%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.15%	99.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.11%	94.08%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.41%	97.09%
CHEMBL5028	O14672	ADAM10	80.64%	97.50%

Plants that contains it

• Atropa belladonna
• Datura stramonium
• Erythroxylum coca
• Erythroxylum hypericifolium
• Erythroxylum monogynum
• Erythroxylum zambesiacum

Cross-Links

• PubChem: 11086474
• LOTUS: LTS0163179
• wikiData: Q104975410