(1R,3S,5R,6RS)-6-Hydroxy-8-methyl-8-azabicyclo(3.2.1)oct-3-YL (2S)-3-hydroxy-2-phenylpropanoate

Details

• Internal ID: 2e769e2c-eff1-4f38-9b05-9d88e92f18be
• Taxonomy: Alkaloids and derivatives > Tropane alkaloids
• IUPAC Name: [(1R,3S,5R)-6-hydroxy-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3-hydroxy-2-phenylpropanoate
• SMILES (Canonical): CN1C2CC(CC1C(C2)O)OC(=O)C(CO)C3=CC=CC=C3
• SMILES (Isomeric): CN1[C@H]2C[C@@H](C[C@@H]1C(C2)O)OC(=O)[C@H](CO)C3=CC=CC=C3
• InChI: InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12-,13-,14+,15+,16?/m0/s1
• InChI Key: WTQYWNWRJNXDEG-FIZKIRAISA-N
• Popularity: 334 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃NO₄
• Molecular Weight: 305.40 g/mol
• Exact Mass: 305.16270821 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: 0.90

Synonyms

• QQZ59S1DUT
• ATROPINE SULFATE IMPURITY D [EP IMPURITY]
• Q27287452
• (1R,3S,5R,6RS)-6-HYDROXY-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL (2S)-3-HYDROXY-2-PHENYLPROPANOATE

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	98.97%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	98.62%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	96.97%	94.08%
CHEMBL2581	P07339	Cathepsin D	96.85%	98.95%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	95.05%	94.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.27%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.15%	86.33%
CHEMBL5028	O14672	ADAM10	85.57%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.34%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.18%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.62%	97.09%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.42%	89.62%

Plants that contains it

• Anisodus tanguticus
• Atropa belladonna
• Duboisia leichhardtii
• Duboisia myoporoides
• Physochlaina alaica

Cross-Links

• PubChem: 139033153
• LOTUS: LTS0227339
• wikiData: Q27287452