Mandelic acid-I(2)-D-glucopyranoside

Details

• Internal ID: b561a57f-418c-4f1d-ba32-5dda055c3221
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S)-2-phenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
• InChI: InChI=1S/C14H18O8/c15-6-8-9(16)10(17)11(18)14(21-8)22-12(13(19)20)7-4-2-1-3-5-7/h1-5,8-12,14-18H,6H2,(H,19,20)/t8-,9-,10+,11-,12+,14+/m1/s1
• InChI Key: PRBPGFIPERGSFI-SSLNLQFTSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₈
• Molecular Weight: 314.29 g/mol
• Exact Mass: 314.10016753 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -0.90

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	95.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.22%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.57%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.90%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.73%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	87.68%	94.23%
CHEMBL3401	O75469	Pregnane X receptor	87.28%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.83%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.91%	96.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.64%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.20%	95.50%

Plants that contains it

• Prunus persica
• Prunus zippeliana
• Sambucus nigra

Cross-Links

• PubChem: 10125665
• LOTUS: LTS0125299
• wikiData: Q105213598