Medicanine

Details

• Internal ID: 29d7512a-5fb0-4f87-aca7-d91337a241b6
• 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-hydroxypropyl)azetidine-2-carboxylic acid
• SMILES (Canonical): C1CN(C1C(=O)O)CCCO
• SMILES (Isomeric): C1CN(C1C(=O)O)CCCO
• InChI: InChI=1S/C7H13NO3/c9-5-1-3-8-4-2-6(8)7(10)11/h6,9H,1-5H2,(H,10,11)
• InChI Key: ROVDTLLPFWAZJC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₃NO₃
• Molecular Weight: 159.18 g/mol
• Exact Mass: 159.08954328 g/mol
• Topological Polar Surface Area (TPSA): 60.80 Ų
• XlogP: -2.60

Synonyms

• CHEBI:173686
• 1-(3-hydroxypropyl)azetidine-2-carboxylic acid

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	96.56%	96.09%
CHEMBL217	P14416	Dopamine D2 receptor	89.36%	95.62%
CHEMBL4040	P28482	MAP kinase ERK2	89.07%	83.82%
CHEMBL237	P41145	Kappa opioid receptor	86.41%	98.10%
CHEMBL2581	P07339	Cathepsin D	86.28%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.06%	93.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.61%	96.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.39%	97.25%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	80.54%	98.46%

Plants that contains it

• Medicago sativa

Cross-Links

• PubChem: 101409750
• LOTUS: LTS0074626
• wikiData: Q105242489