[7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate

Details

• Internal ID: 24d9f0ea-2b04-4d8a-aaf5-9b5cda140a03
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [7-(2-methylbut-2-enoyloxy)-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C
• SMILES (Isomeric): CCC(C)C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C
• InChI: InChI=1S/C18H27NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h6-7,12,15-16H,5,8-11H2,1-4H3
• InChI Key: HCWYTYBGRVJHCP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₇NO₄
• Molecular Weight: 321.40 g/mol
• Exact Mass: 321.19400834 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.40

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	98.97%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.09%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.12%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.98%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.35%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.06%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.35%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.38%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.54%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.55%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.13%	89.62%

Plants that contains it

• Cynoglossum creticum

Cross-Links

• PubChem: 85215425
• LOTUS: LTS0099259
• wikiData: Q105026030