(6-Methyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-4-yl) 2,3-dihydroxy-2-phenylpropanoate

Details

• Internal ID: 0ad79aae-bcc4-4732-b346-8cb042e4b29b
• Taxonomy: Organoheterocyclic compounds > Oxazepines > 1,4-oxazepines
• IUPAC Name: (6-methyl-2-oxa-6-azatricyclo[3.3.1.03,7]nonan-4-yl) 2,3-dihydroxy-2-phenylpropanoate
• SMILES (Canonical): CN1C2CC3CC1C(C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O
• SMILES (Isomeric): CN1C2CC3CC1C(C2O3)OC(=O)C(CO)(C4=CC=CC=C4)O
• InChI: InChI=1S/C17H21NO5/c1-18-12-7-11-8-13(18)15(14(12)22-11)23-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3
• InChI Key: XPSOWKZBQQGOCO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₁NO₅
• Molecular Weight: 319.40 g/mol
• Exact Mass: 319.14197277 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 0.60

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	98.39%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	95.76%	83.82%
CHEMBL2581	P07339	Cathepsin D	95.26%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.64%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.47%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.02%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.24%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	86.19%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.35%	99.17%
CHEMBL5028	O14672	ADAM10	82.02%	97.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.90%	94.23%

Plants that contains it

• Anisodus tanguticus

Cross-Links

• PubChem: 163041691
• LOTUS: LTS0136828
• wikiData: Q105338980