[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: ad676d50-4bf1-4f40-8fd4-25ffad00fbfc
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-3-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(COC(=O)C=CC4=CC=C(C=C4)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O
• InChI: InChI=1S/C27H32O14/c1-36-18-10-16(7-8-17(18)30)39-25-23(22(33)21(32)19(11-28)40-25)41-26-24(34)27(35,13-38-26)12-37-20(31)9-4-14-2-5-15(29)6-3-14/h2-10,19,21-26,28-30,32-35H,11-13H2,1H3/b9-4+/t19-,21-,22+,23-,24+,25-,26+,27-/m1/s1
• InChI Key: UBGZGKUHJIVUJS-ZVXMNHGDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₁₄
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.17920569 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: -0.10

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	99.79%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.37%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.35%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.83%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.98%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.72%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.55%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	93.27%	95.93%
CHEMBL4208	P20618	Proteasome component C5	92.89%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.61%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.55%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.95%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.25%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.76%	91.07%
CHEMBL3194	P02766	Transthyretin	87.26%	90.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.37%	89.62%
CHEMBL2243	O00519	Anandamide amidohydrolase	85.13%	97.53%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.93%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.84%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.46%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.31%	94.33%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.94%	97.28%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.89%	99.15%

Plants that contains it

• Glycosmis pentaphylla

Cross-Links

• PubChem: 101396968
• LOTUS: LTS0189067
• wikiData: Q105269291