2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]oxan-2-yl]oxybenzoic acid
| Internal ID | c92ff217-72f6-42aa-aded-d18c37acef3c |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 2-methoxy-3-[(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=CC=CC(=C3OC)C(=O)O)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=CC=CC(=C3OC)C(=O)O)O)O)O |
| InChI | InChI=1S/C23H26O13/c1-31-13-7-10(8-14(32-2)16(13)24)22(30)34-9-15-17(25)18(26)19(27)23(36-15)35-12-6-4-5-11(21(28)29)20(12)33-3/h4-8,15,17-19,23-27H,9H2,1-3H3,(H,28,29)/t15-,17-,18+,19-,23-/m1/s1 |
| InChI Key | ZNPHDHORSJKFJV-ORFIRHPKSA-N |
| Popularity | 0 references 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 |
| There are no found synonyms. |
![2D Structure of 2-methoxy-3-[(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/2023/11/da642d20-861a-11ee-b8ae-ed78f4bc85cb.jpg "2D Structure of 2-methoxy-3-[(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 | 97.82% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.87% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.84% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.71% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.83% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.54% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.84% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.13% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.10% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.49% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.40% | 94.73% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 82.12% | 94.03% |
| CHEMBL3194 | P02766 | Transthyretin | 81.95% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.00% | 95.89% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.52% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.39% | 85.14% |
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.
| Meehania fargesii |
| PubChem | 163015744 |
| LOTUS | LTS0037939 |
| wikiData | Q105380167 |