(2R,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid

Details

• Internal ID: 3dd8b069-879c-4973-9be6-40ced90cf26a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3R,4R)-2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoic acid
• SMILES (Canonical): C(C1C(C(C(C(O1)OC(C(CO)O)C(C(C(=O)O)O)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]([C@@H]([C@H](C(=O)O)O)O)C(CO)O)O)O)O)O
• InChI: InChI=1S/C12H22O12/c13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12/h3-10,12-20H,1-2H2,(H,21,22)/t3?,4-,5+,6+,7-,8-,9-,10-,12+/m1/s1
• InChI Key: JYTUSYBCFIZPBE-QLRGDERGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₂O₁₂
• Molecular Weight: 358.30 g/mol
• Exact Mass: 358.11112613 g/mol
• Topological Polar Surface Area (TPSA): 218.00 Ų
• XlogP: -5.00

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
CHEMBL4040	P28482	MAP kinase ERK2	96.44%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.77%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.67%	86.92%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.15%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.09%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.50%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.03%	95.89%
CHEMBL2581	P07339	Cathepsin D	80.76%	98.95%

Plants that contains it

• Lomatium dissectum
• Pogostemon cablin

Cross-Links

• PubChem: 16219560
• LOTUS: LTS0038783
• wikiData: Q105303082