[(2R,3R,4R,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: f09fa25d-4b50-465a-a9b4-4f51a460a70f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2R,3R,4R,5R,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-6-[2-(4-hydroxy-3-methoxyphenyl)ethoxy]-2-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)OC)O)OC4C(C(CO4)(CO)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)OC)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)OC)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)OC)O)O)O
• InChI: InChI=1S/C36H48O19/c1-17-26(41)27(42)28(43)33(52-17)50-14-24-30(54-25(40)9-6-18-4-7-20(38)22(12-18)47-2)31(55-35-32(45)36(46,15-37)16-51-35)29(44)34(53-24)49-11-10-19-5-8-21(39)23(13-19)48-3/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3/b9-6+/t17-,24+,26-,27+,28+,29+,30+,31+,32-,33+,34+,35-,36+/m0/s1
• InChI Key: CPJOAPUBOVBXHM-SRTBJIRKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₈O₁₉
• Molecular Weight: 784.80 g/mol
• Exact Mass: 784.27897930 g/mol
• Topological Polar Surface Area (TPSA): 282.00 Ų
• XlogP: -1.10

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	99.83%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.52%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.98%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.75%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.51%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.44%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	93.28%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.58%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.41%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.23%	86.92%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.74%	99.17%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.56%	92.94%
CHEMBL2581	P07339	Cathepsin D	88.63%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.99%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.99%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.87%	92.62%
CHEMBL4208	P20618	Proteasome component C5	85.33%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.65%	95.89%
CHEMBL3194	P02766	Transthyretin	84.26%	90.71%
CHEMBL4581	P52732	Kinesin-like protein 1	83.35%	93.18%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.48%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.05%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.34%	96.90%
CHEMBL3401	O75469	Pregnane X receptor	80.96%	94.73%

Plants that contains it

• Pedicularis spicata

Cross-Links

• PubChem: 101617544
• LOTUS: LTS0109836
• wikiData: Q104967597