avenic acid B

Details

• Internal ID: ac13ba7b-0289-48c1-b187-e277462ddc31
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Gamma amino acids and derivatives
• IUPAC Name: (2S)-4-[[(1S)-1-carboxy-3-hydroxypropyl]amino]-2-hydroxybutanoic acid
• SMILES (Canonical): C(CNC(CCO)C(=O)O)C(C(=O)O)O
• SMILES (Isomeric): C(CN[C@@H](CCO)C(=O)O)[C@@H](C(=O)O)O
• InChI: InChI=1S/C8H15NO6/c10-4-2-5(7(12)13)9-3-1-6(11)8(14)15/h5-6,9-11H,1-4H2,(H,12,13)(H,14,15)/t5-,6-/m0/s1
• InChI Key: YVTYLIZWVFUUMH-WDSKDSINSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₅NO₆
• Molecular Weight: 221.21 g/mol
• Exact Mass: 221.08993720 g/mol
• Topological Polar Surface Area (TPSA): 127.00 Ų
• XlogP: -3.90

Synonyms

• N-[(3S)-3-carboxy-3-hydroxypropyl]-L-homoserine
• 76224-58-3
• CHEBI:38156
• DTXSID201241796
• Q27117399
• (2S)-4-[[(1S)-1-carboxy-3-hydroxypropyl]amino]-2-hydroxybutanoic 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	92.32%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.28%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.34%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.44%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	84.97%	90.17%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	84.74%	92.29%
CHEMBL340	P08684	Cytochrome P450 3A4	80.89%	91.19%

Plants that contains it

• Avena sativa

Cross-Links

• PubChem: 16070022
• LOTUS: LTS0154744
• wikiData: Q27117399