N-methyl-N-[(1R,3S,7S,8S)-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-yl]formamide

Details

• Internal ID: c4fd9632-7d8d-44f1-aae9-242b83dc19d0
• Taxonomy: Alkaloids and derivatives > Loline alkaloids and derivatives
• IUPAC Name: N-methyl-N-[(1R,3S,7S,8S)-2-oxa-6-azatricyclo[4.2.1.03,7]nonan-8-yl]formamide
• SMILES (Canonical): CN(C=O)C1C2CN3C1C(O2)CC3
• SMILES (Isomeric): CN(C=O)[C@@H]1[C@H]2CN3[C@@H]1[C@@H](O2)CC3
• InChI: InChI=1S/C9H14N2O2/c1-10(5-12)8-7-4-11-3-2-6(13-7)9(8)11/h5-9H,2-4H2,1H3/t6-,7+,8+,9+/m0/s1
• InChI Key: YHLKXYXFUCTURZ-JQCXWYLXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉H₁₄N₂O₂
• Molecular Weight: 182.22 g/mol
• Exact Mass: 182.105527694 g/mol
• Topological Polar Surface Area (TPSA): 32.80 Ų
• XlogP: -0.40

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	94.16%	96.09%
CHEMBL274	P51681	C-C chemokine receptor type 5	89.24%	98.77%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.82%	97.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.59%	93.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.59%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	81.32%	94.66%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	81.20%	94.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.53%	95.56%

Plants that contains it

• Argyreia mollis

Cross-Links

• PubChem: 14313945
• LOTUS: LTS0024864
• wikiData: Q105348496