[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trimethoxybenzoate

Details

• Internal ID: 15898dd5-0b29-4908-a210-69029c4f4cc2
• Taxonomy: Phenylpropanoids and polyketides > Stilbenes > Stilbene glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[3-hydroxy-5-[(E)-2-(3-hydroxy-4-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxan-3-yl] 3,4,5-trimethoxybenzoate
• SMILES (Canonical): COC1=C(C=C(C=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC)O)O
• InChI: InChI=1S/C31H34O13/c1-38-22-8-7-16(11-21(22)34)5-6-17-9-19(33)14-20(10-17)42-31-29(27(36)26(35)25(15-32)43-31)44-30(37)18-12-23(39-2)28(41-4)24(13-18)40-3/h5-14,25-27,29,31-36H,15H2,1-4H3/b6-5+/t25-,26-,27+,29-,31-/m1/s1
• InChI Key: SSCYZQRUYNUJPI-MFEPHQFCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₃₄O₁₃
• Molecular Weight: 614.60 g/mol
• Exact Mass: 614.19994113 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 3.40

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
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	97.62%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.15%	91.11%
CHEMBL3194	P02766	Transthyretin	97.06%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.66%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.57%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.84%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.66%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.83%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.42%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.80%	86.92%
CHEMBL4208	P20618	Proteasome component C5	87.72%	90.00%
CHEMBL1951	P21397	Monoamine oxidase A	86.87%	91.49%
CHEMBL2581	P07339	Cathepsin D	86.37%	98.95%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	85.85%	80.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.26%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.66%	96.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.50%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.97%	95.89%

Plants that contains it

• Rheum rhabarbarum

Cross-Links

• PubChem: 163189468
• LOTUS: LTS0131100
• wikiData: Q105259602