Heliotrinic acid

Details

• Internal ID: 1c1917e3-32f5-46da-815a-406fcce4c689
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
• IUPAC Name: (2S)-2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic acid
• SMILES (Canonical): CC(C)C(C(C)OC)(C(=O)O)O
• SMILES (Isomeric): CC(C)[C@](C(C)OC)(C(=O)O)O
• InChI: InChI=1S/C8H16O4/c1-5(2)8(11,7(9)10)6(3)12-4/h5-6,11H,1-4H3,(H,9,10)/t6?,8-/m0/s1
• InChI Key: ZRQIPAUWGAYLLW-XDKWHASVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₆O₄
• Molecular Weight: 176.21 g/mol
• Exact Mass: 176.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 0.60

Synonyms

• Heliotrinic acid
• 25039-18-3
• DTXSID00947901
• Butyric acid, 2-hydroxy-2-isopropyl-3-methoxy-, (2S,3R)-(-)-
• BUTANOIC ACID, 2-HYDROXY-2-(1-METHOXYETHYL)-3-METHYL-, (R-(R*,S*))-
• 2-hydroxy-2-(1-methoxyethyl)-3-methylbutanoic 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	93.11%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.86%	85.14%
CHEMBL2581	P07339	Cathepsin D	90.67%	98.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.34%	100.00%

Plants that contains it

• Heliotropium subulatum

Cross-Links

• PubChem: 32776
• LOTUS: LTS0117981
• wikiData: Q82925718