L-Nicotianine

Details

• Internal ID: 160511cd-37c1-4941-8977-ca37607ddfc1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acids
• IUPAC Name: 1-(3-amino-3-carboxypropyl)pyridin-1-ium-3-carboxylate
• SMILES (Canonical): C1=CC(=C[N+](=C1)CCC(C(=O)O)N)C(=O)[O-]
• SMILES (Isomeric): C1=CC(=C[N+](=C1)CCC(C(=O)O)N)C(=O)[O-]
• InChI: InChI=1S/C10H12N2O4/c11-8(10(15)16)3-5-12-4-1-2-7(6-12)9(13)14/h1-2,4,6,8H,3,5,11H2,(H-,13,14,15,16)
• InChI Key: ZPRKDLMMZXBFPH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂N₂O₄
• Molecular Weight: 224.21 g/mol
• Exact Mass: 224.07970687 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: -2.10

Synonyms

• CHEBI:173642
• 1-(3-amino-3-carboxypropyl)pyridin-1-ium-3-carboxylate

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	96.98%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.24%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.19%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.10%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.69%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.83%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.27%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.28%	93.56%
CHEMBL1255126	O15151	Protein Mdm4	80.11%	90.20%

Plants that contains it

• Nicotiana tabacum

Cross-Links

• PubChem: 12313328
• LOTUS: LTS0054661
• wikiData: Q105381145