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

Details

• Internal ID: bca16060-89e1-4c3c-964d-083d9422ad00
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC1=CCN2C1C(CC2)O
• SMILES (Isomeric): CC=C(C)C(=O)OCC1=CCN2C1C(CC2)O
• InChI: InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3-4,11-12,15H,5-8H2,1-2H3
• InChI Key: VYUQPLFRNDQDHW-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: 0.50

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	98.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.39%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.10%	97.21%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.87%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.12%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.47%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.04%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.60%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.34%	85.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.25%	95.89%

Plants that contains it

• Chromolaena odorata
• Echium glomeratum
• Hackelia velutina
• Praxelis clematidea
• Symphytum officinale

Cross-Links

• PubChem: 73880755
• LOTUS: LTS0199503
• wikiData: Q104253912