(2S)-2-[2-[(5-formylfuran-2-yl)methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid

Details

• Internal ID: 2b675c6e-8e34-4712-b129-bdc5dc334add
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (2S)-2-[2-[(5-formylfuran-2-yl)methoxy]-2-oxoethyl]-2-hydroxybutanedioic acid
• SMILES (Canonical): C1=C(OC(=C1)C=O)COC(=O)CC(CC(=O)O)(C(=O)O)O
• SMILES (Isomeric): C1=C(OC(=C1)C=O)COC(=O)C[C@@](CC(=O)O)(C(=O)O)O
• InChI: InChI=1S/C12H12O9/c13-5-7-1-2-8(21-7)6-20-10(16)4-12(19,11(17)18)3-9(14)15/h1-2,5,19H,3-4,6H2,(H,14,15)(H,17,18)/t12-/m0/s1
• InChI Key: FYDIRKLRXHXXHY-LBPRGKRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₉
• Molecular Weight: 300.22 g/mol
• Exact Mass: 300.04813196 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: -1.30

Synonyms

There are no found synonyms.

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.72%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.99%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.90%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.41%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.25%	94.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.52%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.71%	94.08%
CHEMBL2581	P07339	Cathepsin D	86.08%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.06%	94.73%
CHEMBL3891	P07384	Calpain 1	83.24%	93.04%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.10%	95.50%

Plants that contains it

• Prunus mume

Cross-Links

• PubChem: 102124616
• LOTUS: LTS0078194
• wikiData: Q105004432