[(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 002c241f-d7ef-49db-93e6-0e7429d651d1
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(3S,4R,5S)-5-[(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-6-[[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3C(C(CO3)(COC(=O)C=CC4=CC(=C(C=C4)O)OC)O)O)OCCC5=CC(=C(C=C5)O)O)COC(=O)C=CC6=CC(=C(C(=C6)OC)O)OC)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[C@H]3[C@@H]([C@](CO3)(COC(=O)/C=C/C4=CC(=C(C=C4)O)OC)O)O)OCCC5=CC(=C(C=C5)O)O)COC(=O)/C=C/C6=CC(=C(C(=C6)OC)O)OC)O)O)O)O
• InChI: InChI=1S/C46H56O23/c1-22-35(52)38(55)39(56)43(66-22)68-40-37(54)32(19-63-33(50)12-8-25-17-30(60-3)36(53)31(18-25)61-4)67-44(62-14-13-24-5-9-26(47)28(49)15-24)41(40)69-45-42(57)46(58,21-65-45)20-64-34(51)11-7-23-6-10-27(48)29(16-23)59-2/h5-12,15-18,22,32,35,37-45,47-49,52-58H,13-14,19-21H2,1-4H3/b11-7+,12-8+/t22-,32+,35-,37+,38+,39+,40-,41+,42-,43-,44+,45-,46+/m0/s1
• InChI Key: SNNPQJQGPWLOBP-CPELGWMUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₅₆O₂₃
• Molecular Weight: 976.90 g/mol
• Exact Mass: 976.32123803 g/mol
• Topological Polar Surface Area (TPSA): 338.00 Ų
• XlogP: 0.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.86%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.62%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.80%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.48%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.75%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.03%	95.17%
CHEMBL1951	P21397	Monoamine oxidase A	94.50%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.77%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.40%	95.56%
CHEMBL3194	P02766	Transthyretin	91.35%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.55%	97.36%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.12%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.34%	90.71%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	87.60%	80.78%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.56%	85.31%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.52%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	86.01%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.88%	95.89%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.37%	92.68%
CHEMBL4208	P20618	Proteasome component C5	85.19%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.03%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.14%	94.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.03%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.98%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.56%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	80.10%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	80.09%	95.93%

Plants that contains it

• Newbouldia laevis

Cross-Links

• PubChem: 163195438
• LOTUS: LTS0248199
• wikiData: Q105256580