[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate

Details

• Internal ID: da8b57aa-aa1f-413e-93a9-c3596481a99b
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
• IUPAC Name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3-hydroxy-5-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]oxan-2-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
• SMILES (Canonical): COC1=CC(=CC(=C1O)OC)C(=O)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3)O)C=CC4=CC=C(C=C4)O)O)O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1O)OC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=CC(=C3)O)/C=C/C4=CC=C(C=C4)O)O)O)O
• InChI: InChI=1S/C29H30O12/c1-37-21-11-17(12-22(38-2)24(21)32)28(36)39-14-23-25(33)26(34)27(35)29(41-23)40-20-10-16(9-19(31)13-20)4-3-15-5-7-18(30)8-6-15/h3-13,23,25-27,29-35H,14H2,1-2H3/b4-3+/t23-,25-,26+,27-,29-/m1/s1
• InChI Key: SARSZJDBDZHKQN-IOAVGLNOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₀O₁₂
• Molecular Weight: 570.50 g/mol
• Exact Mass: 570.17372639 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 2.60

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	98.07%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.23%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.59%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.13%	86.33%
CHEMBL3194	P02766	Transthyretin	94.96%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	93.03%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.88%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.79%	89.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.07%	85.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.22%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.10%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.26%	95.89%
CHEMBL4208	P20618	Proteasome component C5	85.14%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.09%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.65%	89.62%
CHEMBL5255	O00206	Toll-like receptor 4	82.23%	92.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.66%	90.71%

Plants that contains it

• Aconitum heterophylloides
• Astragalus cibarius
• Fagopyrum megacarpum
• Hylotelephium telephium
• Lysidice brevicalyx
• Vasconcellea cauliflora
• Veratrum dahuricum

Cross-Links

• PubChem: 11555996
• NPASS: NPC117130
• LOTUS: LTS0138153
• wikiData: Q105249074