[3,4-Dihydroxy-5-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: 2fb924c4-bc7b-4266-bd97-54c84c09a818
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives
• IUPAC Name: [3,4-dihydroxy-5-[[3,4,5-trihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]oxan-2-yl]methoxy]oxolan-3-yl]methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CC(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C=CC(=O)OCC2(COC(C2O)OCC3C(C(C(C(O3)OCCC4=CC=C(C=C4)O)O)O)O)O)O
• InChI: InChI=1S/C29H36O14/c1-38-20-12-17(4-8-19(20)31)5-9-22(32)41-14-29(37)15-42-28(26(29)36)40-13-21-23(33)24(34)25(35)27(43-21)39-11-10-16-2-6-18(30)7-3-16/h2-9,12,21,23-28,30-31,33-37H,10-11,13-15H2,1H3
• InChI Key: ODIUJYWRAXKUON-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₆O₁₄
• Molecular Weight: 608.60 g/mol
• Exact Mass: 608.21050582 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: -0.50

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	99.73%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.44%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.89%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.79%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.71%	96.00%
CHEMBL3194	P02766	Transthyretin	91.31%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.98%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.97%	94.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.82%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.27%	95.56%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.73%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.65%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.17%	89.62%
CHEMBL2179	P04062	Beta-glucocerebrosidase	85.50%	85.31%
CHEMBL4208	P20618	Proteasome component C5	85.03%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.01%	96.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.59%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.39%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.24%	94.73%
CHEMBL2535	P11166	Glucose transporter	83.08%	98.75%
CHEMBL4630	O14757	Serine/threonine-protein kinase Chk1	82.67%	97.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.52%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.49%	92.62%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.22%	90.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.36%	97.28%

Plants that contains it

• Ipomoea nil

Cross-Links

• PubChem: 162953212
• LOTUS: LTS0165247
• wikiData: Q105189867