[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate

Details

• Internal ID: 456af5ee-de1b-41dc-ab19-8e97d6f173eb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 1-methylpyrrole-2-carboxylate
• SMILES (Canonical): CN1C=CC=C1C(=O)OC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): CN1C=CC=C1C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C12H17NO7/c1-13-4-2-3-6(13)11(18)20-12-10(17)9(16)8(15)7(5-14)19-12/h2-4,7-10,12,14-17H,5H2,1H3/t7-,8-,9+,10-,12+/m1/s1
• InChI Key: VCOMCDMBIRHZAE-GPTQDWHKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₇NO₇
• Molecular Weight: 287.27 g/mol
• Exact Mass: 287.10050188 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: -1.30

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	98.34%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.33%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.94%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.01%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.56%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.03%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	84.08%	93.65%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.20%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.73%	96.00%

Plants that contains it

• Alangium salviifolium

Cross-Links

• PubChem: 51136506
• LOTUS: LTS0170389
• wikiData: Q105283851