[7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate

Details

• Internal ID: eb5fb113-fee5-4bbb-9d4c-f5afe02570c8
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1CCN2C1C(=CC2)CO
• SMILES (Isomeric): CCC(C)C(=O)OC1CCN2C1C(=CC2)CO
• InChI: InChI=1S/C13H21NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h4,9,11-12,15H,3,5-8H2,1-2H3
• InChI Key: NSBSOFPYQQNEGC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₁NO₃
• Molecular Weight: 239.31 g/mol
• Exact Mass: 239.15214353 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 0.70

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	98.98%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.78%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.70%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.65%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.24%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.35%	95.89%

Plants that contains it

• Echium humile

Cross-Links

• PubChem: 78409652
• LOTUS: LTS0253180
• wikiData: Q105184950