Lusitanine

Details

• Internal ID: 1969c5a0-aaa5-45cf-a876-96236b812ee6
• Taxonomy: Organoheterocyclic compounds > Quinolizines
• IUPAC Name: N-[(E)-[(9aR)-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ylidene]methyl]acetamide
• SMILES (Canonical): CC(=O)NC=C1CCCN2C1CCCC2
• SMILES (Isomeric): CC(=O)N/C=C/1\CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C12H20N2O/c1-10(15)13-9-11-5-4-8-14-7-3-2-6-12(11)14/h9,12H,2-8H2,1H3,(H,13,15)/b11-9+/t12-/m1/s1
• InChI Key: XKKRQPPGOROKBD-LMMOQWNQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₀N₂O
• Molecular Weight: 208.30 g/mol
• Exact Mass: 208.157563266 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 0.60

Synonyms

• Lusitanine
• (-)-Lusitanine
• 5121-36-8
• N-[(E)-[(9aR)-2,3,4,6,7,8,9,9a-octahydroquinolizin-1-ylidene]methyl]acetamide
• 3670K7590L
• UNII-3670K7590L
• Acetamide, N-((hexahydro-2H-quinolizin-1(6H)-ylidene)methyl)-, (R-(E))-
• AKOS040752758

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
CHEMBL2581	P07339	Cathepsin D	95.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.68%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	91.49%	93.03%
CHEMBL217	P14416	Dopamine D2 receptor	85.94%	95.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.40%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	84.56%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.46%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.20%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.92%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.20%	94.33%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	82.05%	98.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.78%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	81.60%	92.50%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.77%	97.47%

Plants that contains it

• Anarthrophyllum elegans
• Cytisophyllum sessilifolium
• Dicraeopetalum stipulare
• Genista majorica
• Lupinus albus
• Lupinus arbustus
• Lupinus kingii
• Maackia amurensis
• Maackia hupehensis
• Maackia tashiroi
• Maackia tenuifolia
• Plagiocarpus axillaris
• Virgilia divaricata

Cross-Links

• PubChem: 6452371
• LOTUS: LTS0093825
• wikiData: Q104250436