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

Details

• Internal ID: 329c3fab-0f28-41de-b07c-3487a9ec3d31
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [5-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]oxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1C(C(C(O1)OC2C(C(C(OC2OCCC3=CC=C(C=C3)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)(CO)O
• SMILES (Isomeric): C1C(C(C(O1)OC2C(C(C(OC2OCCC3=CC=C(C=C3)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)(CO)O
• InChI: InChI=1S/C28H34O14/c29-12-20-23(41-21(34)8-4-16-3-7-18(32)19(33)11-16)22(35)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
• InChI Key: TXTPNFUSMTWSFE-UHFFFAOYSA-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	99.83%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.43%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.18%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.74%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.17%	94.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.82%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.26%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.42%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.25%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.84%	95.56%
CHEMBL3194	P02766	Transthyretin	89.83%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.51%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.24%	91.71%
CHEMBL3437	Q16853	Amine oxidase, copper containing	86.57%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.49%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.89%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.58%	96.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.37%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.90%	96.95%
CHEMBL3922	P50579	Methionine aminopeptidase 2	84.22%	97.28%
CHEMBL340	P08684	Cytochrome P450 3A4	83.96%	91.19%
CHEMBL4208	P20618	Proteasome component C5	83.67%	90.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.07%	95.89%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	83.06%	85.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.71%	92.94%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.71%	94.33%
CHEMBL4581	P52732	Kinesin-like protein 1	80.85%	93.18%

Plants that contains it

• Lepisorus contortus

Cross-Links

• PubChem: 75605035
• LOTUS: LTS0185367
• wikiData: Q105266997