Icariside E5

Details

• Internal ID: 91a161cb-3998-4430-98d6-ef0dd18d8f41
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): COC1=CC(=CC(=C1OC2C(C(C(C(O2)CO)O)O)O)C(CC3=CC(=C(C=C3)O)OC)CO)C=CCO
• SMILES (Isomeric): COC1=CC(=CC(=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@@H](CC3=CC(=C(C=C3)O)OC)CO)/C=C/CO
• InChI: InChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3+/t16-,21+,22+,23-,24+,26-/m0/s1
• InChI Key: UFFRBCKYXMEITK-RUBGFCLFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₄O₁₁
• Molecular Weight: 522.50 g/mol
• Exact Mass: 522.21011190 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 0.40

Synonyms

• 126176-79-2
• SCHEMBL23204949
• CHEBI:187200
• DTXSID901102711
• (2S,3R,4S,5S,6R)-2-[2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(E)-3-hydroxyprop-1-enyl]-6-methoxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• HY-N4020
• AKOS040760460
• MS-29679
• CS-0024455
• --lucopyranoside, 2-2-ydroxy-1-(4-ydroxy-3-ethoxyphenyl)ethyl]thyl]-4-(3-ydroxy-1-ropenyl)-6-ethoxyphenyl, (E)-; 2-(1R)-2-ydroxy-1-(4-ydroxy-3-ethoxyphenyl)ethyl]thyl]-4-(1E)-3-ydroxy-1-ropen-1-l]-6-ethoxyphenyl --lucopyranoside
• 2-[(1R)-2-Hydroxy-1-[(4-hydroxy-3-methoxyphenyl)methyl]ethyl]-4-[(1E)-3-hydroxy-1-propen-1-yl]-6-methoxyphenyl beta-D-glucopyranoside
• beta-D-Glucopyranoside, 2-[(1R)-2-hydroxy-1-[(4-hydroxy-3-methoxyphenyl)methyl]ethyl]-4-[(1E)-3-hydroxy-1-propen-1-yl]-6-methoxyphenyl

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	99.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.19%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.05%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.65%	96.00%
CHEMBL2581	P07339	Cathepsin D	92.11%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.84%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.02%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.96%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	89.54%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.54%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.45%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.42%	89.62%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.67%	95.83%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.47%	91.71%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.24%	92.88%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.04%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.99%	92.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.81%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.25%	97.14%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 91884923
• LOTUS: LTS0079837
• wikiData: Q76808095