(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z)-5-hydroxy-3-propan-2-ylpent-3-enoxy]oxane-3,4,5-triol

Details

• Internal ID: aa76af46-1503-4eae-a299-6f402c8e7700
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(Z)-5-hydroxy-3-propan-2-ylpent-3-enoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(C)C(=CCO)CCOC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): CC(C)/C(=C\CO)/CCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
• InChI: InChI=1S/C14H26O7/c1-8(2)9(3-5-15)4-6-20-14-13(19)12(18)11(17)10(7-16)21-14/h3,8,10-19H,4-7H2,1-2H3/b9-3-/t10-,11-,12+,13-,14-/m1/s1
• InChI Key: CJHYQFOIQFTVFE-JCLVQMKJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₆O₇
• Molecular Weight: 306.35 g/mol
• Exact Mass: 306.16785316 g/mol
• Topological Polar Surface Area (TPSA): 120.00 Ų
• XlogP: -0.60

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	95.49%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.68%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	89.86%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.69%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.76%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.69%	97.25%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.29%	96.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.80%	95.83%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.17%	96.47%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.00%	96.21%

Plants that contains it

• Cerbera manghas

Cross-Links

• PubChem: 10662420
• LOTUS: LTS0005767
• wikiData: Q104961147