(2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol

Details

• Internal ID: 6083db97-ec2b-48c6-b9d3-316e51e77905
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: (2R,3S,4S,5R,6S)-5-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4-diol
• SMILES (Canonical): COC1=CC(=CC(=C1OC)OC)OC2C(C(C(C(O2)CO)O)O)OC3C(C(CO3)(CO)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@](CO3)(CO)O)O
• InChI: InChI=1S/C20H30O13/c1-27-10-4-9(5-11(28-2)15(10)29-3)31-18-16(14(24)13(23)12(6-21)32-18)33-19-17(25)20(26,7-22)8-30-19/h4-5,12-14,16-19,21-26H,6-8H2,1-3H3/t12-,13-,14+,16-,17+,18-,19+,20-/m1/s1
• InChI Key: RTNAFZDXHULVPS-HDLUHPEBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₁₃
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.16864101 g/mol
• Topological Polar Surface Area (TPSA): 186.00 Ų
• XlogP: -1.50

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	98.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.74%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	95.48%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.04%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.87%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.37%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.92%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.36%	95.56%
CHEMBL4208	P20618	Proteasome component C5	87.62%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.47%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.98%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.70%	94.45%
CHEMBL4302	P08183	P-glycoprotein 1	86.62%	92.98%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.88%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.86%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.08%	97.14%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.74%	92.62%
CHEMBL4581	P52732	Kinesin-like protein 1	82.58%	93.18%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.75%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.15%	91.03%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.06%	99.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.84%	86.92%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.03%	95.83%

Plants that contains it

• Albizia julibrissin
• Santisukia kerrii

Cross-Links

• PubChem: 15747353
• LOTUS: LTS0272254
• wikiData: Q105245272