3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
| Internal ID | c15c7e7c-c3f7-4d2c-84fd-d9bf13857cb9 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C(=O)OCC2C(C(C(C(O2)OC3=C(C=C(C=C3)C(=O)O)OC)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C(C=C3)C(=O)O)OC)O)O)O |
| InChI | InChI=1S/C23H26O13/c1-31-13-6-10(21(28)29)4-5-12(13)35-23-20(27)19(26)18(25)16(36-23)9-34-22(30)11-7-14(32-2)17(24)15(8-11)33-3/h4-8,16,18-20,23-27H,9H2,1-3H3,(H,28,29)/t16-,18-,19+,20-,23-/m1/s1 |
| InChI Key | VZZORQCDLWXFQF-PUIBNRJISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C23H26O13 |
| Molecular Weight | 510.40 g/mol |
| Exact Mass | 510.13734088 g/mol |
| Topological Polar Surface Area (TPSA) | 191.00 Ų |
| XlogP | 0.50 |
| AKOS040740162 |
| 3-Methoxy-4-[6-O-(3,5-dimethoxy-4-hydroxybenzoyl)-beta-D-glucopyranosyloxy]benzoic acid |
![2D Structure of 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/07/3-methoxy-4-6-o-35-dimethoxy-4-hydroxybenzoyl-beta-d-glucopyranosyloxybenzoic-acid.jpg "2D Structure of 3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid")
| 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 | 96.33% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.37% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.70% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 94.53% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.52% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.82% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.57% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.28% | 90.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.03% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.08% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.45% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.39% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.06% | 95.89% |
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.
| Anthriscus sylvestris |
| Tacca chantrieri |
| PubChem | 16203399 |
| NPASS | NPC117482 |
| LOTUS | LTS0165813 |
| wikiData | Q105300073 |