Epimelibiose

Details

• Internal ID: 916b06f5-f18e-420f-bbdd-bebe6b901bf8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3R,4S,5R,6R)-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxane-2,3,4,5-tetrol
• SMILES (Canonical): C(C1C(C(C(C(O1)OCC2C(C(C(C(O2)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C12H22O11/c13-1-3-5(14)8(17)10(19)12(23-3)21-2-4-6(15)7(16)9(18)11(20)22-4/h3-20H,1-2H2/t3-,4-,5-,6+,7+,8+,9-,10+,11+,12+/m1/s1
• InChI Key: DLRVVLDZNNYCBX-OVEBFGLASA-N
• Popularity: 265 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₁₁
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11621151 g/mol
• Topological Polar Surface Area (TPSA): 190.00 Ų
• XlogP: -4.70

Synonyms

• melibiose
• CHEBI:4808
• WURCS=2.0/2,2,1/[a2112h-1x_1-5][a1122h-1a_1-5]/1-2/a6-b1
• 6-O-alpha-D-mannopyranosyl-alpha-D-galactopyranose
• alpha-D-mannopyranosyl-(1->6)-alpha-D-galactopyranose
• Q27106486
• (2S,3R,4S,5R,6R)-6-({[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,3,4,5-tetrol

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	92.12%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	91.70%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.80%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.60%	96.09%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.25%	83.57%
CHEMBL3589	P55263	Adenosine kinase	82.50%	98.05%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.03%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.62%	96.61%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 440656
• LOTUS: LTS0121756
• wikiData: Q27106486