(2R,3S,5S)-6-(hydroxymethyl)-2-[(R)-hydroxy(phenyl)methoxy]oxane-2,3,4,5-tetrol

Details

• Internal ID: 3d874c4e-e2a8-4915-956e-7dbe41177958
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Monosaccharides > Hexoses
• IUPAC Name: (2R,3S,5S)-6-(hydroxymethyl)-2-[(R)-hydroxy(phenyl)methoxy]oxane-2,3,4,5-tetrol
• SMILES (Canonical): C1=CC=C(C=C1)C(O)OC2(C(C(C(C(O2)CO)O)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)[C@H](O)O[C@]2([C@H](C([C@@H](C(O2)CO)O)O)O)O
• InChI: InChI=1S/C13H18O8/c14-6-8-9(15)10(16)11(17)13(19,20-8)21-12(18)7-4-2-1-3-5-7/h1-5,8-12,14-19H,6H2/t8?,9-,10?,11+,12-,13-/m1/s1
• InChI Key: XHEUIFGYKWNZGE-KHJWEVKISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₈
• Molecular Weight: 302.28 g/mol
• Exact Mass: 302.10016753 g/mol
• Topological Polar Surface Area (TPSA): 140.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.47%	91.11%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	96.25%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	94.81%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.68%	96.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	93.63%	94.23%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.83%	94.08%
CHEMBL2581	P07339	Cathepsin D	90.06%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.08%	96.00%

Plants that contains it

• Sanchezia oblonga

Cross-Links

• PubChem: 162817642
• LOTUS: LTS0186289
• wikiData: Q105328065