[(2S,3S,4R,5S,6S)-5-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: e7ed3839-ed92-4a02-a08b-bcf3d0aa6053
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [(2S,3S,4R,5S,6S)-5-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1C(C(C(O1)OC2C(C(C(OC2OCCC3=CC=C(C=C3)O)CO)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)(CO)O
• SMILES (Isomeric): C1[C@]([C@@H]([C@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2OCCC3=CC=C(C=C3)O)CO)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)(CO)O
• InChI: InChI=1S/C28H34O14/c29-12-20-22(35)23(41-21(34)8-4-16-3-7-18(32)19(33)11-16)24(42-27-25(36)28(37,13-30)14-39-27)26(40-20)38-10-9-15-1-5-17(31)6-2-15/h1-8,11,20,22-27,29-33,35-37H,9-10,12-14H2/b8-4+/t20-,22-,23+,24-,25+,26-,27+,28-/m0/s1
• InChI Key: RHQIZJFLMIOHRF-FOWDEOPGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₁₄
• Molecular Weight: 594.60 g/mol
• Exact Mass: 594.19485575 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 0.30

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	99.81%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.60%	94.45%
CHEMBL226	P30542	Adenosine A1 receptor	96.65%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.45%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.38%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.82%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.32%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.42%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.26%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.84%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.27%	96.00%
CHEMBL3194	P02766	Transthyretin	89.83%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.51%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.96%	96.95%
CHEMBL2581	P07339	Cathepsin D	86.75%	98.95%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.78%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.30%	92.94%
CHEMBL4208	P20618	Proteasome component C5	84.18%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.96%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.86%	95.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.71%	91.71%
CHEMBL1951	P21397	Monoamine oxidase A	83.69%	91.49%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.63%	85.00%
CHEMBL3401	O75469	Pregnane X receptor	83.38%	94.73%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.02%	97.28%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.39%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.31%	95.89%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	82.03%	94.97%

Plants that contains it

• Lepisorus contortus

Cross-Links

• PubChem: 163195486
• LOTUS: LTS0275764
• wikiData: Q105236573