allo-Hydroxycitric acid lactone

Details

• Internal ID: e7a10211-3a7e-4091-9e6e-fd12c84da56d
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (2S,3R)-3-hydroxy-5-oxooxolane-2,3-dicarboxylic acid
• SMILES (Canonical): C1C(=O)OC(C1(C(=O)O)O)C(=O)O
• SMILES (Isomeric): C1C(=O)O[C@@H]([C@]1(C(=O)O)O)C(=O)O
• InChI: InChI=1S/C6H6O7/c7-2-1-6(12,5(10)11)3(13-2)4(8)9/h3,12H,1H2,(H,8,9)(H,10,11)/t3-,6-/m1/s1
• InChI Key: PFHZIWAVXDSFTB-AWFVSMACSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₆O₇
• Molecular Weight: 190.11 g/mol
• Exact Mass: 190.01135253 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: -1.20

Synonyms

• Allo-hydroxycitric acid lactone
• Hibiscus acid lactone
• UNII-72E973JLLV
• 72E973JLLV
• Allo-hydroxycitric acid lactone [MI]
• 469-72-7
• (+)-Threo-hydroxycitronenic acid gamma-lactone
• D-Threo-pentaric acid, 3-c-carboxy-2-deoxy-, 1,4-lactone
• SCHEMBL6541931
• o-Caffeoyl-(+)-allohydroxycitric acid
• Q27266066
• (+)-THREO-HYDROXYCITRONENIC ACID .GAMMA.-LACTONE
• (2s,3r)-tetrahydro-3-hydroxy-5-oxo-2,3-furandicarboxylic acid
• (2S,3R)-3-hydroxy-5-oxo-tetrahydrofuran-2,3-dicarboxylic 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.13%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.55%	99.23%
CHEMBL221	P23219	Cyclooxygenase-1	85.44%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.88%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.27%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.43%	93.04%

Plants that contains it

• Hibiscus sabdariffa

Cross-Links

• PubChem: 6481826
• LOTUS: LTS0155190
• wikiData: Q27266066