[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[4-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (2S)-2-methylbutanoate

Details

• Internal ID: 2678b9e9-e28a-4bdc-ba3f-13a4928d8389
• 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-(2-hydroxyethyl)-2-methoxyphenoxy]-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (2S)-2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OCC1(COC(C1O)OC2C(C(C(OC2OC3=C(C=C(C=C3)CCO)OC)CO)O)O)O
• SMILES (Isomeric): CC[C@H](C)C(=O)OC[C@]1(CO[C@H]([C@@H]1O)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C(C=C3)CCO)OC)CO)O)O)O
• InChI: InChI=1S/C25H38O13/c1-4-13(2)22(31)34-11-25(32)12-35-24(21(25)30)38-20-19(29)18(28)17(10-27)37-23(20)36-15-6-5-14(7-8-26)9-16(15)33-3/h5-6,9,13,17-21,23-24,26-30,32H,4,7-8,10-12H2,1-3H3/t13-,17+,18+,19-,20+,21-,23+,24-,25+/m0/s1
• InChI Key: PSQDLUHLEIWGCS-UAGGHFOLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₈O₁₃
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.23124126 g/mol
• Topological Polar Surface Area (TPSA): 194.00 Ų
• XlogP: -0.50

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.64%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.23%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.83%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.82%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.56%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	92.67%	95.93%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.36%	86.92%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.59%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.54%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.44%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.30%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.92%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.82%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.78%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.63%	90.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.83%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.23%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.22%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.11%	97.14%
CHEMBL5555	O00767	Acyl-CoA desaturase	82.36%	97.50%
CHEMBL4208	P20618	Proteasome component C5	81.86%	90.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.16%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.62%	96.90%

Plants that contains it

• Cucurbita pepo

Cross-Links

• PubChem: 11497614
• LOTUS: LTS0153174
• wikiData: Q105214329