[(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methoxy-6-oxopyran-2-yl)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 0ba1d8f0-3739-490f-9c44-53006d02c484
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2S,3S,4R,5R,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[2-(4-methoxy-6-oxopyran-2-yl)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)OC3C(C(C(C(O3)CO)O)O)OC(=O)C=CC4=CC=C(C=C4)O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): CC1=CC(=CC(=C1C2=CC(=CC(=O)O2)OC)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C34H38O17/c1-15-9-19(46-33-31(44)29(42)27(40)22(13-35)49-33)11-21(26(15)20-10-18(45-2)12-25(39)47-20)48-34-32(30(43)28(41)23(14-36)50-34)51-24(38)8-5-16-3-6-17(37)7-4-16/h3-12,22-23,27-37,40-44H,13-14H2,1-2H3/b8-5+/t22-,23+,27-,28+,29+,30-,31-,32+,33+,34-/m1/s1
• InChI Key: IZBGWXJOIXZDBF-SWBRUIKESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₃₈O₁₇
• Molecular Weight: 718.70 g/mol
• Exact Mass: 718.21089974 g/mol
• Topological Polar Surface Area (TPSA): 261.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.50%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.95%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.13%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.56%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.25%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.96%	99.15%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	91.97%	96.21%
CHEMBL2581	P07339	Cathepsin D	91.49%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.25%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.44%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.46%	91.07%
CHEMBL3194	P02766	Transthyretin	88.75%	90.71%
CHEMBL4208	P20618	Proteasome component C5	88.69%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.87%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.04%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.94%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.51%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.77%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.58%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.52%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.20%	97.21%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.08%	91.71%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.10%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.08%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.53%	89.62%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.51%	90.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.43%	97.36%

Plants that contains it

• Aloe castellorum

Cross-Links

• PubChem: 163195165
• LOTUS: LTS0197276
• wikiData: Q105123096