[6-[1,7-Bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate
| Internal ID | ca19a0f0-b716-4804-9c08-1dcaa617d05e |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [6-[1,7-bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C(=O)OCC2C(C(C(C(O2)OC(CCC3=CC(=C(C=C3)O)O)CC(=O)CCC4=CC(=C(C=C4)O)O)O)O)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C(=O)OCC2C(C(C(C(O2)OC(CCC3=CC(=C(C=C3)O)O)CC(=O)CCC4=CC(=C(C=C4)O)O)O)O)O)O |
| InChI | InChI=1S/C33H38O14/c1-44-27-14-19(6-11-24(27)37)32(43)45-16-28-29(40)30(41)31(42)33(47-28)46-21(8-3-18-5-10-23(36)26(39)13-18)15-20(34)7-2-17-4-9-22(35)25(38)12-17/h4-6,9-14,21,28-31,33,35-42H,2-3,7-8,15-16H2,1H3 |
| InChI Key | CKFILZQQPAFMDJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H38O14 |
| Molecular Weight | 658.60 g/mol |
| Exact Mass | 658.22615588 g/mol |
| Topological Polar Surface Area (TPSA) | 233.00 Ų |
| XlogP | 1.70 |
| There are no found synonyms. |
![2D Structure of [6-[1,7-Bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e06a5d00-85ac-11ee-b2c8-f5ee57c62499.jpg "2D Structure of [6-[1,7-Bis(3,4-dihydroxyphenyl)-5-oxoheptan-3-yl]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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.09% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.51% | 95.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.40% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 93.36% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 91.56% | 85.31% |
| CHEMBL3194 | P02766 | Transthyretin | 89.95% | 90.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.82% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.43% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.18% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.18% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.72% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.56% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.09% | 95.89% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.91% | 97.21% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.90% | 92.50% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.89% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.83% | 90.00% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 82.56% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.39% | 95.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.89% | 92.62% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.59% | 82.50% |
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.
| Alnus rubra |
| PubChem | 85237419 |
| LOTUS | LTS0077751 |
| wikiData | Q105102725 |