[3,4,5-Trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-3-methoxybenzoate

Details

• Internal ID: 18bf3e3b-81b5-43d0-b03f-5bec20823734
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-hydroxy-3-methoxybenzoate
• InChI: InChI=1S/C14H18O9/c1-21-7-4-2-3-6(9(7)16)13(20)23-14-12(19)11(18)10(17)8(5-15)22-14/h2-4,8,10-12,14-19H,5H2,1H3
• InChI Key: AKQPDLWSZUWOPL-UHFFFAOYSA-N
• Popularity: 0 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): 146.00 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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.19%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.05%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.20%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.70%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.67%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.31%	97.36%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.99%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	85.94%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.55%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.20%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.65%	95.89%
CHEMBL2535	P11166	Glucose transporter	80.64%	98.75%

Plants that contains it

• Gentiana formosa

Cross-Links

• PubChem: 137796414
• LOTUS: LTS0084447
• wikiData: Q104913789