Clavaminic acid

Details

• Internal ID: 8ae19589-6917-4bd4-a014-d2a7eeef83c1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: (2S,3Z,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SMILES (Canonical): C1C2N(C1=O)C(C(=CCN)O2)C(=O)O
• SMILES (Isomeric): C1[C@H]2N(C1=O)[C@@H](/C(=C/CN)/O2)C(=O)O
• InChI: InChI=1S/C8H10N2O4/c9-2-1-4-7(8(12)13)10-5(11)3-6(10)14-4/h1,6-7H,2-3,9H2,(H,12,13)/b4-1-/t6-,7-/m0/s1
• InChI Key: GQHALSXZONOXGJ-WHJCQOFKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₀N₂O₄
• Molecular Weight: 198.18 g/mol
• Exact Mass: 198.06405680 g/mol
• Topological Polar Surface Area (TPSA): 92.90 Ų
• XlogP: -3.80

Synonyms

• 112296-12-5
• (2S,3Z,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• (2S,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
• SCHEMBL9067315
• CHEBI:15423
• C06660
• (2S,5S)-3-(2-aminoethylidene)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylicacid

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.29%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.20%	96.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.65%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.61%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.68%	97.09%
CHEMBL3384	Q16512	Protein kinase N1	84.45%	80.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5460408
• LOTUS: LTS0082951
• wikiData: Q75053077