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

Details

• Internal ID: bf0119f0-db22-4328-aa47-1139a5dd5c0d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-6-[2-(3,4-dihydroxyphenyl)ethoxy]-2-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)OC5C(C(CO5)(CO)O)O)O)O)O
• SMILES (Isomeric): C1C(C(C(C(O1)OC2C(C(C(OC2OCCC3=CC(=C(C=C3)O)O)CO)OC(=O)C=CC4=CC(=C(C=C4)O)O)OC5C(C(CO5)(CO)O)O)O)O)O
• InChI: InChI=1S/C33H42O19/c34-11-22-26(50-23(41)6-3-15-1-4-17(36)19(38)9-15)27(51-32-29(44)33(45,13-35)14-48-32)28(52-30-25(43)24(42)21(40)12-47-30)31(49-22)46-8-7-16-2-5-18(37)20(39)10-16/h1-6,9-10,21-22,24-32,34-40,42-45H,7-8,11-14H2
• InChI Key: PPMUODHYYRGJOK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₁₉
• Molecular Weight: 742.70 g/mol
• Exact Mass: 742.23202911 g/mol
• Topological Polar Surface Area (TPSA): 304.00 Ų
• XlogP: -2.20

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	99.87%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.48%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	96.30%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	96.13%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.84%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.72%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.30%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.28%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.60%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.06%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.34%	95.56%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	87.78%	96.37%
CHEMBL3194	P02766	Transthyretin	86.56%	90.71%
CHEMBL2581	P07339	Cathepsin D	86.13%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.11%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.98%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.70%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.93%	91.24%
CHEMBL4208	P20618	Proteasome component C5	84.81%	90.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.99%	91.19%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.11%	99.17%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	82.95%	92.32%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.80%	97.28%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.22%	80.78%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.11%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.74%	94.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.62%	92.94%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.21%	95.83%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	80.01%	97.33%

Plants that contains it

• Lantana fucata

Cross-Links

• PubChem: 74976067
• LOTUS: LTS0074003
• wikiData: Q105212968