Hydroxyisoleucine

Details

• Internal ID: 99541956-aca5-4836-b5b6-85c1df679ac1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Isoleucine and derivatives
• IUPAC Name: (2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoic acid
• InChI: InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1
• InChI Key: OSCCDBFHNMXNME-YUPRTTJUSA-N
• Popularity: 45 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃NO₃
• Molecular Weight: 147.17 g/mol
• Exact Mass: 147.08954328 g/mol
• Topological Polar Surface Area (TPSA): 83.60 Ų
• XlogP: -2.80

Synonyms

• 55399-93-4
• (4S)-4-Hydroxy-L-isoleucine
• (2S,3R,4S)-4-HYDROXYISOLEUCINE
• (2S,3R,4S)-2-amino-4-hydroxy-3-methylpentanoic acid
• (4S)-4-hydroxyisoleucine
• UNII-4SWT01T54O
• ID-1101
• 4SWT01T54O
• 1044661-15-5
• L-Ribonic acid, 2-amino-2,3,5-trideoxy-3-methyl-
• 4-Hydroxyisoleucine
• CHEBI:79079
• DTXSID90203947
• 4-HYDROXYISOLEUCINE, (+)-
• 4-HYDROXY-L-ISOLEUCINE
• (2S,3R,4S)-2-Amino-4-hydroxy-3-methyl-pentanoic acid
• 2-amino-2,3,5-trideoxy-3-methyl-L-ribonic acid
• Adyvia
• 4-HYDROXYISOLEUCINE (USP-RS)
• 4-HYDROXYISOLEUCINE [USP-RS]
• CHEBI:78247
• 4-OH-Ile
• 50764-07-3
• (2S,3R,4S)-4-hydroxy-L-isoleucine
• (4S)-Hydroxy-L-isoleucine
• SCHEMBL598013
• CHEMBL508094
• HYDROXYISOLEUCINE [INCI]
• DTXCID20126438
• OSCCDBFHNMXNME-YUPRTTJUSA-N
• MFCD07357252
• s9393
• AKOS006284062
• AB11505
• CCG-266184
• CS-W010987
• HY-W010271
• AC-34630
• AS-44525
• C20802
• A870205
• Q27147705
• 4-HYDROXYISOLEUCINE (CONSTITUENT OF FENUGREEK SEED)
• rel-(2S,3R,4S)-2-Amino-4-hydroxy-3-methylpentanoic acid
• rel-(2S,3R,4S)-2-Amino-4-hydroxy-3-methylpentanoicacid
• (4S)-4-Hydroxy-L-isoleucine, from fenugreek seed, >=98.0% (TLC)
• 4-HYDROXYISOLEUCINE (CONSTITUENT OF FENUGREEK SEED) [DSC]
• (2S,3R,4S)-2-Amino-4-hydroxy-3-methylpentanoic acid (H-L-Ile(4-OH)-OH)

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	94.95%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.48%	96.09%
CHEMBL2581	P07339	Cathepsin D	86.00%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	85.35%	90.17%
CHEMBL284	P27487	Dipeptidyl peptidase IV	83.25%	95.69%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.02%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.00%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.88%	93.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.11%	95.50%

Plants that contains it

• Trigonella foenum-graecum

Cross-Links

• PubChem: 6918732
• LOTUS: LTS0078799
• wikiData: Q27147705