(2S,3R,4S,5S,6R)-2-[[(2R,3R,6Z)-3-hydroxy-6-methoxyimino-2,3-dihydrothiopyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: f3349faa-124f-41be-add3-41d64caa4daa
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(2R,3R,6Z)-3-hydroxy-6-methoxyimino-2,3-dihydrothiopyran-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CON=C1C=CC(C(S1)OC2C(C(C(C(O2)CO)O)O)O)O
• SMILES (Isomeric): CO/N=C\1/C=C[C@H]([C@@H](S1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O
• InChI: InChI=1S/C12H19NO8S/c1-19-13-7-3-2-5(15)12(22-7)21-11-10(18)9(17)8(16)6(4-14)20-11/h2-3,5-6,8-12,14-18H,4H2,1H3/b13-7-/t5-,6-,8-,9+,10-,11+,12-/m1/s1
• InChI Key: ACTUTXLTEUKWIN-WLHCVJQASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₉NO₈S
• Molecular Weight: 337.35 g/mol
• Exact Mass: 337.08313774 g/mol
• Topological Polar Surface Area (TPSA): 167.00 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	95.75%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	88.53%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.41%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.54%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.76%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.68%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.76%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.36%	94.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.07%	83.57%

Plants that contains it

• Ixora undulata

Cross-Links

• PubChem: 102341727
• LOTUS: LTS0209640
• wikiData: Q104909307