[6-[3-(3,4-Dimethoxybenzoyl)oxy-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
| Internal ID | c43bcb21-3717-4809-b9a7-7a3b826ef993 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [6-[3-(3,4-dimethoxybenzoyl)oxy-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | CC(COC(=O)C1=CC(=C(C=C1)OC)OC)C(=O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C=C3)O)OC)O)O)O |
| SMILES (Isomeric) | CC(COC(=O)C1=CC(=C(C=C1)OC)OC)C(=O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C=C3)O)OC)O)O)O |
| InChI | InChI=1S/C27H32O14/c1-13(11-38-25(33)15-6-8-17(35-2)19(10-15)37-4)24(32)41-27-23(31)22(30)21(29)20(40-27)12-39-26(34)14-5-7-16(28)18(9-14)36-3/h5-10,13,20-23,27-31H,11-12H2,1-4H3 |
| InChI Key | OIIQCNVBKMYPJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H32O14 |
| Molecular Weight | 580.50 g/mol |
| Exact Mass | 580.17920569 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [6-[3-(3,4-Dimethoxybenzoyl)oxy-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/651e89e0-85b9-11ee-aaca-2506dd711c66.jpg "2D Structure of [6-[3-(3,4-Dimethoxybenzoyl)oxy-2-methylpropanoyl]oxy-3,4,5-trihydroxyoxan-2-yl]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.94% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.80% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.25% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.11% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.99% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.94% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 88.93% | 89.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.41% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.61% | 94.00% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 86.52% | 85.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.05% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 85.86% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.90% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 84.32% | 97.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.59% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.11% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.07% | 89.00% |
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.
To see more specific details click the taxa you are interested in.
| Gentiana pyrenaica |
| PubChem | 14483895 |
| LOTUS | LTS0072451 |
| wikiData | Q105192528 |