[(1S,9aR)-5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methanol

Details

• Internal ID: 075ff0ab-3d9e-447d-b76d-586d56402e39
• Taxonomy: Alkaloids and derivatives > Lupin alkaloids > Lupinine-type alkaloids
• IUPAC Name: [(1S,9aR)-5-oxido-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methanol
• SMILES (Canonical): C1CC[N+]2(CCCC(C2C1)CO)[O-]
• SMILES (Isomeric): C1CC[N+]2(CCC[C@@H]([C@H]2C1)CO)[O-]
• InChI: InChI=1S/C10H19NO2/c12-8-9-4-3-7-11(13)6-2-1-5-10(9)11/h9-10,12H,1-8H2/t9-,10-,11?/m1/s1
• InChI Key: DPDAZDMDSXQXJW-DIOIDXFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₉NO₂
• Molecular Weight: 185.26 g/mol
• Exact Mass: 185.141578849 g/mol
• Topological Polar Surface Area (TPSA): 38.30 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
CHEMBL4040	P28482	MAP kinase ERK2	99.61%	83.82%
CHEMBL226	P30542	Adenosine A1 receptor	94.63%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.40%	97.09%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.36%	96.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.08%	96.09%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.49%	97.47%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.94%	95.50%

Plants that contains it

• Lupinus angustifolius
• Lupinus pilosus

Cross-Links

• PubChem: 15144020
• LOTUS: LTS0063597
• wikiData: Q104986435