[(2R,4S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate

Details

• Internal ID: e9a6bfa4-e7d3-47a7-a0f1-c7b953ee9fab
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Beta hydroxy acids and derivatives
• IUPAC Name: [(2R,4S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate
• SMILES (Canonical): CN1C2CC(CC1C3C2O3)OC(=O)C(CO)C4=CC=CC=C4
• SMILES (Isomeric): CN1C2CC(CC1[C@@H]3[C@H]2O3)OC(=O)[C@@H](CO)C4=CC=CC=C4
• InChI: InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/t11?,12-,13?,14?,15-,16+/m0/s1
• InChI Key: STECJAGHUSJQJN-XUDOQVRBSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₁NO₄
• Molecular Weight: 303.35 g/mol
• Exact Mass: 303.14705815 g/mol
• Topological Polar Surface Area (TPSA): 62.30 Ų
• XlogP: 0.90

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	1.514 nM	IC50	via Super-PRED
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	3.02 nM	Ki	via Super-PRED
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	6.5 nM	Ki	via Super-PRED
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	0.5754 nM	IC50	via Super-PRED
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	1.288 nM	Ki	via Super-PRED
CHEMBL1293235	P02545	Prelamin-A/C	125.9 nM	Potency	via Super-PRED

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%
CHEMBL2581	P07339	Cathepsin D	94.65%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.64%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.94%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	86.43%	83.82%
CHEMBL5028	O14672	ADAM10	85.81%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.72%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	84.08%	91.19%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.41%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.22%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.69%	89.00%
CHEMBL4208	P20618	Proteasome component C5	80.04%	90.00%

Plants that contains it

• Anisodus tanguticus
• Atropa belladonna
• Brugmansia arborea
• Crenidium spinescens
• Cyphanthera myosotidea
• Datura discolor
• Datura ferox
• Datura innoxia
• Datura metel
• Datura stramonium
• Duboisia leichhardtii
• Duboisia myoporoides
• Hyoscyamus albus
• Hyoscyamus muticus
• Hyoscyamus niger
• Hyoscyamus pusillus
• Hyoscyamus reticulatus
• Latua pubiflora
• Physochlaina alaica
• Scopolia japonica

Cross-Links

• PubChem: 134767951
• LOTUS: LTS0204987
• wikiData: Q104246870