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

Details

• Internal ID: 383bb91b-005a-46f3-a5ee-1349a6677e57
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-aminobenzoate
• SMILES (Canonical): C1=CC(=CC=C1C(=O)OC2C(C(C(C(O2)CO)O)O)O)N
• SMILES (Isomeric): C1=CC(=CC=C1C(=O)OC2C(C(C(C(O2)CO)O)O)O)N
• InChI: InChI=1S/C13H17NO7/c14-7-3-1-6(2-4-7)12(19)21-13-11(18)10(17)9(16)8(5-15)20-13/h1-4,8-11,13,15-18H,5,14H2
• InChI Key: DZWLQKNUQNGEPR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₇NO₇
• Molecular Weight: 299.28 g/mol
• Exact Mass: 299.10050188 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: -1.20

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	95.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.57%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.21%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.79%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.27%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	83.03%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	82.55%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.50%	95.89%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	82.17%	93.00%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	81.15%	95.48%
CHEMBL2581	P07339	Cathepsin D	80.71%	98.95%

Plants that contains it

• Eucalyptus perriniana

Cross-Links

• PubChem: 21186858
• LOTUS: LTS0214056
• wikiData: Q104992066