(2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyhexanedioic acid

Details

• Internal ID: f082eb5c-84d7-4a85-bf55-47a914831d5c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Sugar acids and derivatives > Glucuronic acid derivatives
• IUPAC Name: (2R,3S,4R,5R)-2,3,4-trihydroxy-5-(3,4,5-trihydroxybenzoyl)oxyhexanedioic acid
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)OC(C(C(C(C(=O)O)O)O)O)C(=O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]([C@@H]([C@@H]([C@H](C(=O)O)O)O)O)C(=O)O
• InChI: InChI=1S/C13H14O12/c14-4-1-3(2-5(15)6(4)16)13(24)25-10(12(22)23)8(18)7(17)9(19)11(20)21/h1-2,7-10,14-19H,(H,20,21)(H,22,23)/t7-,8+,9+,10+/m0/s1
• InChI Key: KJWXZHRHCSMFSY-SGIHWFKDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₁₂
• Molecular Weight: 362.24 g/mol
• Exact Mass: 362.04852588 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: -2.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.51%	91.11%
CHEMBL3194	P02766	Transthyretin	94.80%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.84%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.74%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.73%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.90%	83.00%
CHEMBL2581	P07339	Cathepsin D	81.78%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.92%	96.09%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.17%	97.53%

Plants that contains it

• Phyllanthus emblica

Cross-Links

• PubChem: 162904115
• LOTUS: LTS0142240
• wikiData: Q105142026