(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 3-methylbut-2-enoate

Details

• Internal ID: 32b56224-aac9-4496-94bb-c7208fce332a
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 3-methylbut-2-enoate
• SMILES (Canonical): CC(=CC(=O)OCC1=CCN2C1C(CC2)O)C
• SMILES (Isomeric): CC(=CC(=O)OCC1=CCN2C1C(CC2)O)C
• InChI: InChI=1S/C13H19NO3/c1-9(2)7-12(16)17-8-10-3-5-14-6-4-11(15)13(10)14/h3,7,11,13,15H,4-6,8H2,1-2H3
• InChI Key: ILQKJOOWZFSMTN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₉NO₃
• Molecular Weight: 237.29 g/mol
• Exact Mass: 237.13649347 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	98.80%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.96%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.94%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.94%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.35%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.17%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.48%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.25%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.77%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.69%	97.09%
CHEMBL4208	P20618	Proteasome component C5	80.07%	90.00%

Plants that contains it

• Echium humile
• Senecio variabilis

Cross-Links

• PubChem: 162895561
• LOTUS: LTS0189011
• wikiData: Q105115379