4-hydroxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzoic acid

Details

• Internal ID: cf4c69eb-94c4-4cff-9854-ebec953c73f7
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 4-hydroxy-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]benzoic acid
• InChI: InChI=1S/C14H18O9/c15-4-9-10(17)11(18)12(19)14(23-9)22-5-6-3-7(16)1-2-8(6)13(20)21/h1-3,9-12,14-19H,4-5H2,(H,20,21)/t9-,10-,11+,12-,14+/m1/s1
• InChI Key: ZKKNABJGMLHVHS-DIACKHNESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₉
• Molecular Weight: 330.29 g/mol
• Exact Mass: 330.09508215 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: -1.40

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	97.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.35%	96.09%
CHEMBL3194	P02766	Transthyretin	91.95%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.35%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	89.49%	83.82%
CHEMBL2581	P07339	Cathepsin D	89.12%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.98%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.76%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	85.16%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.07%	95.56%
CHEMBL1811	P34995	Prostanoid EP1 receptor	84.03%	95.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.35%	95.89%

Plants that contains it

• Dipsacus laciniatus

Cross-Links

• PubChem: 163028466
• LOTUS: LTS0116149
• wikiData: Q105378549