2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid

Details

• Internal ID: 6f493a5d-f944-4d96-b67b-6752780b2241
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
• SMILES (Canonical): C=C(C1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)C(=O)O
• SMILES (Isomeric): C=C(C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O
• InChI: InChI=1S/C15H18O8/c1-7(14(20)21)8-2-4-9(5-3-8)22-15-13(19)12(18)11(17)10(6-16)23-15/h2-5,10-13,15-19H,1,6H2,(H,20,21)/t10-,11-,12+,13-,15-/m1/s1
• InChI Key: SZYJRGMLXAMCNX-ZHZXCYKASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₈
• Molecular Weight: 326.30 g/mol
• Exact Mass: 326.10016753 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: 0.20

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	94.69%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.52%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.16%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.18%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.24%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.22%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.46%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	80.41%	90.17%

Plants that contains it

• Eurycorymbus cavaleriei

Cross-Links

• PubChem: 53348662
• LOTUS: LTS0252742
• wikiData: Q105264483