[2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | 23a1363e-a3bd-4b1b-98d7-202481e6c4e7 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides |
| IUPAC Name | [2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-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)OCC(C5=CC(=C(C=C5)O)O)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)OCC(C5=CC(=C(C=C5)O)O)O)O)O)O)O |
| InChI | InChI=1S/C35H46O20/c1-15-25(42)26(43)27(44)33(52-15)55-30-28(45)32(49-11-21(40)17-5-7-18(37)20(39)10-17)53-23(12-50-34-31(46)35(47,13-36)14-51-34)29(30)54-24(41)8-4-16-3-6-19(38)22(9-16)48-2/h3-10,15,21,23,25-34,36-40,42-47H,11-14H2,1-2H3 |
| InChI Key | GMXXTIRCRYAIRN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H46O20 |
| Molecular Weight | 786.70 g/mol |
| Exact Mass | 786.25824385 g/mol |
| Topological Polar Surface Area (TPSA) | 313.00 Ų |
| XlogP | -2.50 |
| There are no found synonyms. |
![2D Structure of [2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/b0ed7ad0-82d4-11ee-b442-47c78264b82c.jpg "2D Structure of [2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)-2-hydroxyethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| 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 | 99.95% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 98.08% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.96% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.56% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.95% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.69% | 95.56% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.40% | 97.36% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.01% | 90.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.56% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.87% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.45% | 97.09% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 88.00% | 93.18% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.96% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.67% | 92.94% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.59% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.09% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.61% | 86.92% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.08% | 100.00% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.99% | 91.03% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 83.87% | 92.98% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.15% | 91.19% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.11% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.59% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.28% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.81% | 94.73% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.60% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 80.39% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Betonica officinalis |
| PubChem | 163088946 |
| LOTUS | LTS0184612 |
| wikiData | Q105012236 |