(1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate

Details

• Internal ID: 0939a793-4267-484a-a0ee-8b8805951a4a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar amino acids and derivatives > Bicyclic amino acids and derivatives
• IUPAC Name: (1R,2S,5S)-3-azoniabicyclo[3.1.0]hexane-2-carboxylate
• SMILES (Canonical): C1C2C1C([NH2+]C2)C(=O)[O-]
• SMILES (Isomeric): C1[C@H]2[C@@H]1[C@H]([NH2+]C2)C(=O)[O-]
• InChI: InChI=1S/C6H9NO2/c8-6(9)5-4-1-3(4)2-7-5/h3-5,7H,1-2H2,(H,8,9)/t3-,4-,5+/m1/s1
• InChI Key: JBDOTWVUXVXVDR-WDCZJNDASA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₉NO₂
• Molecular Weight: 127.14 g/mol
• Exact Mass: 127.063328530 g/mol
• Topological Polar Surface Area (TPSA): 56.70 Ų
• XlogP: -1.80

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:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL1075189	P14618	Pyruvate kinase isozymes M1/M2	28183.8 nM; 28183.8 nM	Potency; Potency	via CMAUP; via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.82%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.31%	91.19%

Plants that contains it

• Endiandra anthropophagorum
• Nicotiana tabacum

Cross-Links

• PubChem: 11869789
• NPASS: NPC15864
• ChEMBL: CHEMBL1311694