methyl 4-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methoxybenzoate
| Internal ID | 728957f0-60ed-42ab-bdc2-d6ccf0bba038 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | methyl 4-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methoxybenzoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=C(C=C(C=C3)C(=O)OC)OC)CO)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@@H]([C@H](O[C@H]2OC3=C(C=C(C=C3)C(=O)OC)OC)CO)O)O)O)O)O |
| InChI | InChI=1S/C21H30O13/c1-8-13(23)15(25)17(27)20(31-8)34-18-16(26)14(24)12(7-22)33-21(18)32-10-5-4-9(19(28)30-3)6-11(10)29-2/h4-6,8,12-18,20-27H,7H2,1-3H3/t8-,12+,13-,14+,15+,16+,17+,18+,20-,21+/m0/s1 |
| InChI Key | CNXRFKBWNIJGOU-OGABNEPXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O13 |
| Molecular Weight | 490.50 g/mol |
| Exact Mass | 490.16864101 g/mol |
| Topological Polar Surface Area (TPSA) | 194.00 Ų |
| XlogP | -1.50 |
| There are no found synonyms. |
![2D Structure of methyl 4-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/17b58b10-837f-11ee-bd45-7badd1b0a274.jpg "2D Structure of methyl 4-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-methoxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.34% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.57% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.47% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.55% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.85% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.84% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.53% | 90.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.12% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.69% | 94.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.40% | 97.36% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 85.83% | 90.20% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.40% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.20% | 89.00% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 82.15% | 87.67% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.17% | 96.90% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.01% | 98.95% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 80.53% | 85.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.32% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.00% | 95.83% |
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.
| Keteleeria evelyniana |
| PubChem | 53474545 |
| LOTUS | LTS0083368 |
| wikiData | Q104966414 |