[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate

Details

• Internal ID: fd4c0a27-73f5-4f78-8519-19a10d7bd2f2
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] (E)-3-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
• SMILES (Canonical): C1=CC(=C(C=C1CCOC2C(C(C(C(O2)CO)O)OC(=O)C=CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)OC(=O)/C=C/C3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)29(44-19)42-18-5-2-13(10-17(18)34)3-6-21(35)45-27-23(37)20(12-31)43-28(26(27)40)41-8-7-14-1-4-15(32)16(33)9-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29-/m1/s1
• InChI Key: PXALJEZISJBADA-HPIISDRLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₁₆
• Molecular Weight: 640.60 g/mol
• Exact Mass: 640.20033506 g/mol
• Topological Polar Surface Area (TPSA): 266.00 Ų
• XlogP: -0.70

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.31%	91.11%
CHEMBL3194	P02766	Transthyretin	96.70%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.05%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	94.80%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.67%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.11%	96.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.43%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.96%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.24%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.70%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.08%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	87.53%	94.73%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.27%	96.37%
CHEMBL2581	P07339	Cathepsin D	84.76%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.31%	97.09%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.47%	80.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.80%	95.56%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.66%	95.78%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.46%	94.62%

Plants that contains it

• Primulina tabacum

Cross-Links

• PubChem: 101673667
• LOTUS: LTS0230170
• wikiData: Q105216080