[2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | 9ced6b18-94ce-4429-8cfc-4690875e13f1 |
| 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)ethoxy]-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)OCCC5=CC(=C(C=C5)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)OCCC5=CC(=C(C=C5)O)O)O)O)O)O |
| InChI | InChI=1S/C35H46O19/c1-16-25(41)26(42)27(43)33(51-16)54-30-28(44)32(48-10-9-18-3-6-19(37)21(39)11-18)52-23(13-49-34-31(45)35(46,14-36)15-50-34)29(30)53-24(40)8-5-17-4-7-20(38)22(12-17)47-2/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3 |
| InChI Key | BVFLJHVBTFJPHJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H46O19 |
| Molecular Weight | 770.70 g/mol |
| Exact Mass | 770.26332923 g/mol |
| Topological Polar Surface Area (TPSA) | 293.00 Ų |
| XlogP | -1.40 |
| There are no found synonyms. |
![2D Structure of [2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-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/cf88d700-8651-11ee-b75d-a9bfaf8b639d.jpg "2D Structure of [2-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-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 | 99.90% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.53% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.81% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.59% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.57% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 93.74% | 97.36% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.21% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.47% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.05% | 94.45% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.76% | 86.92% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.12% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.06% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.84% | 97.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.54% | 96.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.53% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 87.53% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.35% | 95.89% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.13% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.48% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.35% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.77% | 92.62% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.59% | 91.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.20% | 94.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.15% | 80.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.25% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.90% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.81% | 94.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.80% | 93.18% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.69% | 96.90% |
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.
| Marrubium alysson |
| Verbascum thapsus |
| PubChem | 197472 |
| LOTUS | LTS0074757 |
| wikiData | Q104946512 |