[(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate
| Internal ID | 58c5f746-41e5-46be-a5d6-60dfeff3cfb5 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C(=O)OCC2(COC(C2O)OC3C(C(C(OC3OC4=C(C=C(C=C4)O)OC)CO)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C(=O)OC[C@]2(CO[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3OC4=C(C=C(C=C4)O)OC)CO)O)O)O |
| InChI | InChI=1S/C27H34O16/c1-36-15-8-13(29)4-5-14(15)41-25-22(21(32)20(31)18(9-28)42-25)43-26-23(33)27(35,11-40-26)10-39-24(34)12-6-16(37-2)19(30)17(7-12)38-3/h4-8,18,20-23,25-26,28-33,35H,9-11H2,1-3H3/t18-,20-,21+,22-,23+,25-,26+,27-/m1/s1 |
| InChI Key | JKCCRKMUKGMXTI-ODUOMTQPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H34O16 |
| Molecular Weight | 614.50 g/mol |
| Exact Mass | 614.18468499 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | -0.60 |
| There are no found synonyms. |
![2D Structure of [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/0d3e5c40-8595-11ee-b9ce-f937bf7eae34.jpg "2D Structure of [(3S,4R,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxan-3-yl]oxy-3,4-dihydroxyoxolan-3-yl]methyl 4-hydroxy-3,5-dimethoxybenzoate")
| 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 | 97.71% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.68% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.09% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.54% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.49% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.61% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.52% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.99% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.81% | 90.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.10% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.69% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.33% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.54% | 95.56% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.88% | 92.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.77% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.63% | 96.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.45% | 90.71% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.04% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.79% | 91.19% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.00% | 85.00% |
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.
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| There are no matching plants. |
| PubChem | 162992009 |
| LOTUS | LTS0074090 |
| wikiData | Q105130128 |