Robustaside E

Details

• Internal ID: 3ee813e4-75bf-4810-bc56-fe0f8ac96dc9
• Taxonomy: Lipids and lipid-like molecules > Saccharolipids
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl (E)-3-(1,4-dihydroxy-6-oxocyclohex-2-en-1-yl)prop-2-enoate
• SMILES (Canonical): C1C(C=CC(C1=O)(C=CC(=O)OCC2C(C(C(C(O2)OC3=CC=C(C=C3)O)O)O)O)O)O
• SMILES (Isomeric): C1C(C=CC(C1=O)(/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC=C(C=C3)O)O)O)O)O)O
• InChI: InChI=1S/C21H24O11/c22-11-1-3-13(4-2-11)31-20-19(28)18(27)17(26)14(32-20)10-30-16(25)6-8-21(29)7-5-12(23)9-15(21)24/h1-8,12,14,17-20,22-23,26-29H,9-10H2/b8-6+/t12?,14-,17-,18+,19-,20-,21?/m1/s1
• InChI Key: MJKRDLMPYUENAA-OANOARFOSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₁₁
• Molecular Weight: 452.40 g/mol
• Exact Mass: 452.13186158 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: -1.40

Synonyms

• CHEBI:70143
• CHEMBL1669712
• DTXSID901112798
• Q27138483
• 1262142-66-4
• 4-hydroxyphenyl 6-O-[(2E)-3-(1,4-dihydroxy-6-oxocyclohex-2-en-1-yl)prop-2-enoyl]-beta-D-glucopyranoside
• beta-D-Glucopyranoside, 4-hydroxyphenyl, 6-[(2E)-3-(1,4-dihydroxy-6-oxo-2-cyclohexen-1-yl)-2-propenoate]

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	99.33%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.87%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.18%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	91.84%	91.49%
CHEMBL4208	P20618	Proteasome component C5	90.29%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.35%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.05%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.75%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.36%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.73%	94.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	86.00%	85.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.67%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.08%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	82.10%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	82.05%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.02%	91.07%
CHEMBL3891	P07384	Calpain 1	80.25%	93.04%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.23%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 50994836
• LOTUS: LTS0130085
• wikiData: Q27138483