[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-4-methoxybenzoate

Details

• Internal ID: 93d6e5a8-3e79-46a2-bf81-4a8e6236366c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 3-hydroxy-4-methoxybenzoate
• SMILES (Canonical): COC1=C(C=C(C=C1)C(=O)OCC2=CC(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)C(=O)OCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O
• InChI: InChI=1S/C21H24O11/c1-29-14-5-3-11(7-13(14)24)20(28)30-9-10-2-4-15(12(23)6-10)31-21-19(27)18(26)17(25)16(8-22)32-21/h2-7,16-19,21-27H,8-9H2,1H3/t16-,17-,18+,19-,21-/m1/s1
• InChI Key: OXGCTSLHCSEIJA-GQUPQBGVSA-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): 175.00 Ų
• XlogP: -0.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.62%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.45%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.23%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.74%	94.00%
CHEMBL2581	P07339	Cathepsin D	91.63%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.54%	86.33%
CHEMBL3194	P02766	Transthyretin	91.41%	90.71%
CHEMBL4208	P20618	Proteasome component C5	86.72%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.30%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.09%	95.89%
CHEMBL1255126	O15151	Protein Mdm4	85.47%	90.20%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.44%	95.89%
CHEMBL2535	P11166	Glucose transporter	84.13%	98.75%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	82.49%	96.69%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.39%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.17%	96.95%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.72%	85.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.54%	89.00%

Plants that contains it

• Origanum vulgare

Cross-Links

• PubChem: 101267903
• LOTUS: LTS0094111
• wikiData: Q105202598