1-(3-Methyl-2-butenoyl)-6-apiosylglucose

Details

• Internal ID: 0296ffa2-7975-4e89-8fd5-1bdc31d98d44
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: [6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbut-2-enoate
• SMILES (Canonical): CC(=CC(=O)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)C
• SMILES (Isomeric): CC(=CC(=O)OC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)C
• InChI: InChI=1S/C16H26O11/c1-7(2)3-9(18)27-14-12(21)11(20)10(19)8(26-14)4-24-15-13(22)16(23,5-17)6-25-15/h3,8,10-15,17,19-23H,4-6H2,1-2H3
• InChI Key: MVLVZZLLWUAMRM-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆O₁₁
• Molecular Weight: 394.37 g/mol
• Exact Mass: 394.14751164 g/mol
• Topological Polar Surface Area (TPSA): 175.00 Ų
• XlogP: -2.30

Synonyms

• CHEBI:169299
• [6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 3-methylbut-2-enoate

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	97.81%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.51%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.90%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	88.68%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.12%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.05%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.02%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	86.77%	83.82%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.90%	94.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.85%	97.09%
CHEMBL5957	P21589	5'-nucleotidase	85.59%	97.78%
CHEMBL2581	P07339	Cathepsin D	85.50%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.24%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.25%	96.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.10%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.18%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.48%	92.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.83%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.11%	86.33%

Plants that contains it

• Coffea arabica
• Strychnos mellodora

Cross-Links

• PubChem: 74029762
• LOTUS: LTS0098085
• wikiData: Q105188506