Vimalin

Details

• Internal ID: 54e6240e-17cf-4f94-a3a2-8b62aafbf1f7
• 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-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
• SMILES (Canonical): COC1=CC=C(C=C1)C=CCOC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): COC1=CC=C(C=C1)/C=C/CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O
• InChI: InChI=1S/C16H22O7/c1-21-11-6-4-10(5-7-11)3-2-8-22-16-15(20)14(19)13(18)12(9-17)23-16/h2-7,12-20H,8-9H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1
• InChI Key: XRQSXJGKRJVWSU-FAOXUISGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₇
• Molecular Weight: 326.34 g/mol
• Exact Mass: 326.13655304 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: -0.10

Synonyms

• Vimalin, (-)-
• Glucopyranoside, p-methoxycinnamyl
• UNII-N08S5L5SV5
• N08S5L5SV5
• 143729-77-5
• 19764-36-4
• beta-D-Glucopyranoside, 3-(4-methoxyphenyl)-2-propenyl
• beta-D-Glucopyranoside, 3-(4-methoxyphenyl)-2-propen-1-yl
• beta-D-Glucopyranoside, (2E)-3-(4-methoxyphenyl)-2-propen-1-yl
• 3-(4-Methoxyphenyl)-2-propenyl beta-D-glucopyranoside
• (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(E)-3-(4-methoxyphenyl)prop-2-enoxy]oxane-3,4,5-triol
• .beta.-D-Glucopyranoside, 3-(4-methoxyphenyl)-2-propenyl
• Q27284335
• .BETA.-D-GLUCOPYRANOSIDE, (2E)-3-(4-METHOXYPHENYL)-2-PROPEN-1-YL
• .BETA.-D-GLUCOPYRANOSIDE, 3-(4-METHOXYPHENYL)-2-PROPEN-1-YL

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	97.47%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.91%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.82%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.87%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.26%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.10%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.87%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	86.63%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.90%	97.09%
CHEMBL4208	P20618	Proteasome component C5	85.74%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	83.32%	95.93%

Plants that contains it

• Rhodiola crenulata
• Rhodiola rosea
• Salix arctica
• Salix caprea
• Salix cinerea
• Salix herbacea
• Salix viminalis

Cross-Links

• PubChem: 14048616
• LOTUS: LTS0142950
• wikiData: Q27284335