Ebuloside

Details

• Internal ID: 2fe55e12-0c3f-48f3-88cb-2028746e1a4e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(1S,4aS,7R,7aS)-7-methyl-6-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
• SMILES (Canonical): CC1C2C(CC1=O)C(=COC2OC(=O)CC(C)C)COC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]2[C@H](CC1=O)C(=CO[C@H]2OC(=O)CC(C)C)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
• InChI: InChI=1S/C21H32O10/c1-9(2)4-15(24)31-20-16-10(3)13(23)5-12(16)11(7-28-20)8-29-21-19(27)18(26)17(25)14(6-22)30-21/h7,9-10,12,14,16-22,25-27H,4-6,8H2,1-3H3/t10-,12+,14+,16+,17+,18-,19+,20-,21+/m0/s1
• InChI Key: XKQWFBQKSSYGBS-WPHWWJDCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₂O₁₀
• Molecular Weight: 444.50 g/mol
• Exact Mass: 444.19954721 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: -0.70

Synonyms

• 103553-93-1
• (-)-3-Methylbutanoic acid (1S)-4-[(beta-D-glucopyranosyloxy)methyl]-1,4aalpha,5,6,7,7aalpha-hexahydro-7alpha-methyl
• [(1S,4aS,7R,7aS)-7-methyl-6-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl] 3-methylbutanoate
• SCHEMBL419362

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
CHEMBL2581	P07339	Cathepsin D	96.81%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.95%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.52%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.82%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.87%	86.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.80%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.42%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	85.58%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	85.47%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.22%	95.56%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.53%	82.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.05%	85.14%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.87%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	82.48%	92.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.19%	90.71%

Plants that contains it

• Sambucus ebulus

Cross-Links

• PubChem: 21587051
• LOTUS: LTS0124346
• wikiData: Q105329668