[(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate

Details

• Internal ID: 516f15c6-c584-4559-af50-c51aca98491c
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: [(7R,8R)-7-acetyloxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C
• SMILES (Isomeric): CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C
• InChI: InChI=1S/C12H17NO4/c1-8(14)16-7-10-3-5-13-6-4-11(12(10)13)17-9(2)15/h3,11-12H,4-7H2,1-2H3/t11-,12-/m1/s1
• InChI Key: WIDNPNFLUCYNMB-VXGBXAGGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇NO₄
• Molecular Weight: 239.27 g/mol
• Exact Mass: 239.11575802 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: -0.10

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	98.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.72%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.99%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.09%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.52%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.70%	95.89%

Plants that contains it

• Heliotropium bracteatum

Cross-Links

• PubChem: 163057793
• LOTUS: LTS0180078
• wikiData: Q105306153