[2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Details

• Internal ID: d4f1ec42-d84a-43e0-ac4d-af276ba6d8da
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-5-hydroxy-6-[2-(3-hydroxy-4-methoxyphenyl)ethoxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)OC)O)O)O)O)O
• InChI: InChI=1S/C36H48O19/c1-17-26(41)27(42)28(43)34(52-17)55-31-29(44)33(49-11-10-19-5-8-22(47-2)21(39)12-19)53-24(14-50-35-32(45)36(46,15-37)16-51-35)30(31)54-25(40)9-6-18-4-7-20(38)23(13-18)48-3/h4-9,12-13,17,24,26-35,37-39,41-46H,10-11,14-16H2,1-3H3
• InChI Key: WTPBQEGQIMLUIK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₈O₁₉
• Molecular Weight: 784.80 g/mol
• Exact Mass: 784.27897930 g/mol
• Topological Polar Surface Area (TPSA): 282.00 Ų
• XlogP: -1.10

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	99.76%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.68%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.88%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.75%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.59%	89.00%
CHEMBL4302	P08183	P-glycoprotein 1	93.88%	92.98%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.27%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.78%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.72%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.46%	92.94%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.34%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.96%	97.36%
CHEMBL3194	P02766	Transthyretin	88.85%	90.71%
CHEMBL1951	P21397	Monoamine oxidase A	88.39%	91.49%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.06%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.94%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.34%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.49%	95.89%
CHEMBL4208	P20618	Proteasome component C5	86.44%	90.00%
CHEMBL226	P30542	Adenosine A1 receptor	86.22%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.35%	95.89%
CHEMBL2581	P07339	Cathepsin D	84.03%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.41%	92.62%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.38%	96.90%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.48%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	81.00%	94.73%
CHEMBL4581	P52732	Kinesin-like protein 1	80.71%	93.18%
CHEMBL340	P08684	Cytochrome P450 3A4	80.44%	91.19%

Plants that contains it

• Amphilophium crucigerum
• Marrubium alysson
• Stachys officinalis
• Verbascum thapsus

Cross-Links

• PubChem: 73319447
• LOTUS: LTS0093906
• wikiData: Q105312691