Syringalide B

Details

• Internal ID: b8dde165-4a3a-4e7c-b81a-f26bc56e3b90
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OC2C(OC(C(C2O)O)OCCC3=CC=C(C=C3)O)CO)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OCCC3=CC=C(C=C3)O)CO)O
• InChI: InChI=1S/C24H28O10/c1-31-18-12-15(4-8-17(18)27)5-9-20(28)34-23-19(13-25)33-24(22(30)21(23)29)32-11-10-14-2-6-16(26)7-3-14/h2-9,12,19,21-27,29-30H,10-11,13H2,1H3/b9-5+/t19-,21-,22-,23-,24-/m1/s1
• InChI Key: BSRXILVDMLYSAW-WNPZWFQQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈O₁₀
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.16824709 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 1.30

Synonyms

• 110344-59-7
• [(2R,3S,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• beta-D-Glucopyranoside, 2-(4-hydroxyphenyl)ethyl, 4-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate), (E)-

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	99.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.81%	86.33%
CHEMBL3194	P02766	Transthyretin	95.68%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.51%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.77%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.17%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	89.50%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	89.49%	86.92%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.21%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.99%	95.89%
CHEMBL2581	P07339	Cathepsin D	87.49%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.10%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.17%	96.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.04%	94.62%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.96%	91.71%
CHEMBL4208	P20618	Proteasome component C5	82.94%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.80%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.14%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.29%	92.62%

Plants that contains it

• Syringa reticulata

Cross-Links

• PubChem: 6442890
• LOTUS: LTS0216829
• wikiData: Q104945393