[(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (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: a88fec2b-b129-4954-816d-73bfaa55b794
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl (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)COC(=O)C=CC3=CC(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)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)COC(=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)O)O
• InChI: InChI=1S/C29H36O16/c30-11-19-22(35)24(37)27(40)29(44-19)43-18-5-2-13(10-17(18)33)3-6-21(34)42-12-20-23(36)25(38)26(39)28(45-20)41-8-7-14-1-4-15(31)16(32)9-14/h1-6,9-10,19-20,22-33,35-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25+,26-,27-,28-,29-/m1/s1
• InChI Key: RUOZCMRVSFOEKD-YBFWZAHASA-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: -1.20

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	98.91%	91.11%
CHEMBL3194	P02766	Transthyretin	97.09%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	96.91%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.42%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.07%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.31%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.66%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.74%	89.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.53%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.11%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.95%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	87.88%	94.73%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.23%	80.78%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.49%	97.09%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.19%	96.37%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.54%	95.89%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.23%	95.78%
CHEMBL2581	P07339	Cathepsin D	81.91%	98.95%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.38%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.12%	96.61%

Plants that contains it

• Primulina tabacum

Cross-Links

• PubChem: 101673669
• LOTUS: LTS0079356
• wikiData: Q105245729