[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(E)-4-hydroxy-2-methylbut-2-enoxy]oxan-2-yl]methyl 4-hydroxybenzoate

Details

• Internal ID: b1dec929-37e0-44b5-b6d9-cc69b97c1136
• 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)-3,4,5-trihydroxy-6-[(E)-4-hydroxy-2-methylbut-2-enoxy]oxan-2-yl]methyl 4-hydroxybenzoate
• SMILES (Canonical): CC(=CCO)COC1C(C(C(C(O1)COC(=O)C2=CC=C(C=C2)O)O)O)O
• SMILES (Isomeric): C/C(=C\CO)/CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C2=CC=C(C=C2)O)O)O)O
• InChI: InChI=1S/C18H24O9/c1-10(6-7-19)8-26-18-16(23)15(22)14(21)13(27-18)9-25-17(24)11-2-4-12(20)5-3-11/h2-6,13-16,18-23H,7-9H2,1H3/b10-6+/t13-,14-,15+,16-,18-/m1/s1
• InChI Key: NNYUPPPAKLXEOF-HEFLOINYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₄O₉
• Molecular Weight: 384.40 g/mol
• Exact Mass: 384.14203234 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: -0.50

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	94.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.76%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.70%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.31%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.51%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.14%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	86.01%	91.49%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.92%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.50%	97.09%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.34%	95.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.99%	89.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.56%	93.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.30%	95.89%
CHEMBL3194	P02766	Transthyretin	81.56%	90.71%
CHEMBL5255	O00206	Toll-like receptor 4	81.39%	92.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.29%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.74%	96.00%

Plants that contains it

• Hymenophyllum barbatum

Cross-Links

• PubChem: 10905100
• LOTUS: LTS0175158
• wikiData: Q105182391