Multicolosic acid

Details

• Internal ID: 328179b5-5f19-4fea-a11f-e52be128d0b8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: 5-[(5E)-5-(carboxymethylidene)-4-hydroxy-2-oxofuran-3-yl]pentanoic acid
• SMILES (Canonical): C(CCC(=O)O)CC1=C(C(=CC(=O)O)OC1=O)O
• SMILES (Isomeric): C(CCC(=O)O)CC1=C(/C(=C\C(=O)O)/OC1=O)O
• InChI: InChI=1S/C11H12O7/c12-8(13)4-2-1-3-6-10(16)7(5-9(14)15)18-11(6)17/h5,16H,1-4H2,(H,12,13)(H,14,15)/b7-5+
• InChI Key: MGCQOGPQJCIIGF-FNORWQNLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₂O₇
• Molecular Weight: 256.21 g/mol
• Exact Mass: 256.05830272 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 0.10

Synonyms

• 4VG7LRS90Z
• UNII-4VG7LRS90Z
• (5E)-5-(Carboxymethylene)-2,5-dihydro-4-hydroxy-2-oxo-3-furanpentanoic acid
• 3-Furanpentanoic acid, 5-(carboxymethylene)-2,5-dihydro-4-hydroxy-2-oxo-, (5E)-
• 54854-94-3
• Q27896608

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	97.25%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.78%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.42%	99.17%
CHEMBL2581	P07339	Cathepsin D	90.25%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.45%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.51%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	82.78%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122201306
• LOTUS: LTS0104882
• wikiData: Q27896608