[3,4,5-Triacetyloxy-6-[1,3-diacetyloxy-1-(4-acetyloxyphenyl)propan-2-yl]oxyoxan-2-yl]methyl 4-acetyloxy-3-methoxybenzoate
| Internal ID | 6e676a6f-359b-4cee-bb83-a08a876a5058 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [3,4,5-triacetyloxy-6-[1,3-diacetyloxy-1-(4-acetyloxyphenyl)propan-2-yl]oxyoxan-2-yl]methyl 4-acetyloxy-3-methoxybenzoate |
| SMILES (Canonical) | CC(=O)OCC(C(C1=CC=C(C=C1)OC(=O)C)OC(=O)C)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C=C3)OC(=O)C)OC)OC(=O)C)OC(=O)C)OC(=O)C |
| SMILES (Isomeric) | CC(=O)OCC(C(C1=CC=C(C=C1)OC(=O)C)OC(=O)C)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C=C3)OC(=O)C)OC)OC(=O)C)OC(=O)C)OC(=O)C |
| InChI | InChI=1S/C37H42O19/c1-18(38)47-16-30(32(51-21(4)41)25-9-12-27(13-10-25)49-19(2)39)55-37-35(54-24(7)44)34(53-23(6)43)33(52-22(5)42)31(56-37)17-48-36(45)26-11-14-28(50-20(3)40)29(15-26)46-8/h9-15,30-35,37H,16-17H2,1-8H3 |
| InChI Key | QOSYRUGCVRIMMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H42O19 |
| Molecular Weight | 790.70 g/mol |
| Exact Mass | 790.23202911 g/mol |
| Topological Polar Surface Area (TPSA) | 238.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Triacetyloxy-6-[1,3-diacetyloxy-1-(4-acetyloxyphenyl)propan-2-yl]oxyoxan-2-yl]methyl 4-acetyloxy-3-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6ab6d0e0-85c7-11ee-91a8-b73b3b337cc0.jpg "2D Structure of [3,4,5-Triacetyloxy-6-[1,3-diacetyloxy-1-(4-acetyloxyphenyl)propan-2-yl]oxyoxan-2-yl]methyl 4-acetyloxy-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 | 97.17% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.49% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.77% | 90.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.76% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.05% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.39% | 96.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 90.47% | 83.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.47% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.32% | 94.80% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.86% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.68% | 95.89% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.52% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.41% | 94.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.42% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.43% | 91.19% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 84.98% | 81.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.58% | 89.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.45% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.84% | 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.
| Taxus mairei |
| PubChem | 162904595 |
| LOTUS | LTS0184356 |
| wikiData | Q105225106 |