[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 4-hydroxy-3-methoxybenzoate
| Internal ID | 9b45d22d-3cd6-4f0a-9fee-fd048ea15dfb |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 4-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(=O)OCC2=CC=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(=O)OCC2=CC=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| InChI | InChI=1S/C21H24O10/c1-28-15-8-12(4-7-14(15)23)20(27)29-10-11-2-5-13(6-3-11)30-21-19(26)18(25)17(24)16(9-22)31-21/h2-8,16-19,21-26H,9-10H2,1H3/t16-,17-,18+,19-,21-/m1/s1 |
| InChI Key | VBTPZRVFZQNHIT-GQUPQBGVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H24O10 |
| Molecular Weight | 436.40 g/mol |
| Exact Mass | 436.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 155.00 Ų |
| XlogP | 0.50 |
| There are no found synonyms. |
![2D Structure of [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 4-hydroxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/fcb48200-80c5-11ee-815b-a5fbe7fb69f2.jpg "2D Structure of [4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 4-hydroxy-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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.36% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.22% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.03% | 94.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 93.78% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.89% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.33% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.96% | 95.89% |
| CHEMBL3194 | P02766 | Transthyretin | 87.83% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.20% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.98% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.76% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.03% | 95.89% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 84.54% | 85.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.47% | 85.31% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.09% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.99% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.06% | 98.75% |
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.
| Amburana cearensis |
| PubChem | 10478156 |
| LOTUS | LTS0041017 |
| wikiData | Q105283494 |