Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2S,3R)-

Details

• Internal ID: bc838c09-55a2-4e88-8991-ea095d7e500b
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
• IUPAC Name: (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoic acid
• SMILES (Canonical): CC(C)C(C(C)O)(C(=O)O)O
• SMILES (Isomeric): C[C@H]([C@@](C(C)C)(C(=O)O)O)O
• InChI: InChI=1S/C7H14O4/c1-4(2)7(11,5(3)8)6(9)10/h4-5,8,11H,1-3H3,(H,9,10)/t5-,7+/m1/s1
• InChI Key: KXEISHUBUXWXGY-VDTYLAMSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₄O₄
• Molecular Weight: 162.18 g/mol
• Exact Mass: 162.08920892 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.10

Synonyms

• (+)-Trachelanthic acid
• P3U4CV6BYC
• UNII-P3U4CV6BYC
• 23944-48-1
• Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (S-(R*,S*))-
• Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (2S,3R)-
• TRACHELANTHIC ACID, (+)-
• (2S,3R)-TRACHELANTHIC ACID
• (+)-(2'S,3'R)-TRACHELANTHIC ACID
• (2S,3R)-2,3-DIHYDROXY-2-(1-METHYLETHYL)BUTANOIC ACID
• BUTYRIC ACID, 2,3-DIHYDROXY-2-ISOPROPYL-, (2S,3R)-

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	97.29%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.19%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.55%	96.09%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.85%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.55%	93.56%

Plants that contains it

• Praxelis clematidea

Cross-Links

• PubChem: 12444451
• LOTUS: LTS0219414
• wikiData: Q105147299