N'-Formylanatabine

Details

• Internal ID: 82e7493d-5575-4d72-81de-038390fc7334
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines
• IUPAC Name: (2S)-2-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carbaldehyde
• SMILES (Canonical): C1C=CCN(C1C2=CN=CC=C2)C=O
• SMILES (Isomeric): C1C=CCN([C@@H]1C2=CN=CC=C2)C=O
• InChI: InChI=1S/C11H12N2O/c14-9-13-7-2-1-5-11(13)10-4-3-6-12-8-10/h1-4,6,8-9,11H,5,7H2/t11-/m0/s1
• InChI Key: IIXFXMGADSMCLR-NSHDSACASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂N₂O
• Molecular Weight: 188.23 g/mol
• Exact Mass: 188.094963011 g/mol
• Topological Polar Surface Area (TPSA): 33.20 Ų
• XlogP: 0.90

Synonyms

• H3Y1OOX3JE
• UNII-H3Y1OOX3JE
• 61892-65-7
• (2,3'-Bipyridine)-1(2H)-carboxaldehyde, 3,6-dihydro-, (S)-
• (2S)-2-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carbaldehyde
• EN300-6740578
• (2S)-2-(pyridin-3-yl)-1,2,3,6-tetrahydropyridine-1-carbaldehyde

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	89.65%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.63%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.23%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.63%	95.56%
CHEMBL3891	P07384	Calpain 1	80.46%	93.04%
CHEMBL2581	P07339	Cathepsin D	80.44%	98.95%
CHEMBL3492	P49721	Proteasome Macropain subunit	80.34%	90.24%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 14241041
• LOTUS: LTS0256820
• wikiData: Q104253192