[(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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: 88581cf6-70ed-411f-98b9-b5ddf40b9b66
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-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): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)C=CC4=CC(=C(C=C4)OC5C(C(C(C(O5)CO)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC(=C(C=C3)O)O)COC(=O)/C=C/C4=CC(=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C35H46O20/c1-14-24(41)27(44)29(46)34(51-14)55-32-26(43)22(54-33(31(32)48)49-9-8-16-2-5-17(37)18(38)10-16)13-50-23(40)7-4-15-3-6-20(19(39)11-15)52-35-30(47)28(45)25(42)21(12-36)53-35/h2-7,10-11,14,21-22,24-39,41-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25+,26+,27+,28-,29+,30+,31+,32-,33+,34+,35+/m0/s1
• InChI Key: NZPAYFATRXWJOI-QIMSETSCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₂₀
• Molecular Weight: 786.70 g/mol
• Exact Mass: 786.25824385 g/mol
• Topological Polar Surface Area (TPSA): 324.00 Ų
• XlogP: -2.30

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
CHEMBL1951	P21397	Monoamine oxidase A	99.55%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.18%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.89%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.19%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.72%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.68%	89.00%
CHEMBL3194	P02766	Transthyretin	95.38%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.95%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.48%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	91.03%	94.73%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	90.55%	80.78%
CHEMBL2581	P07339	Cathepsin D	88.84%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.49%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.38%	95.89%
CHEMBL4208	P20618	Proteasome component C5	82.90%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.50%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.01%	96.95%

Plants that contains it

• Verbascum thapsus

Cross-Links

• PubChem: 163189009
• LOTUS: LTS0227059
• wikiData: Q105188354