[1-(2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-1,3-dihydroxypropan-2-yl] 3,4,5-trihydroxybenzoate
| Internal ID | f13ff27d-9c68-427b-ba1b-9ba1374e7238 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [1-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-1,3-dihydroxypropan-2-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OC(CO)C(C2C3C(C4=C(C(=C(C(=C4C(=O)O3)C5=C(C(=C(C=C5C(=O)O2)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OC(CO)C(C2C3C(C4=C(C(=C(C(=C4C(=O)O3)C5=C(C(=C(C=C5C(=O)O2)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H22O18/c28-4-10(43-25(40)5-1-7(29)15(32)8(30)2-5)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(31)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2 |
| InChI Key | TXPZOUVETLGUPE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H22O18 |
| Molecular Weight | 634.50 g/mol |
| Exact Mass | 634.08061385 g/mol |
| Topological Polar Surface Area (TPSA) | 322.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of [1-(2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-1,3-dihydroxypropan-2-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/23e54210-842f-11ee-be21-47f0f997bc30.jpg "2D Structure of [1-(2,3,4,7,8,9,19-Heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-1,3-dihydroxypropan-2-yl] 3,4,5-trihydroxybenzoate")
| 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 | 97.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.98% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.61% | 96.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.62% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.20% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.01% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.41% | 91.49% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 88.08% | 83.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.26% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.69% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.20% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.08% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.05% | 99.15% |
| CHEMBL3194 | P02766 | Transthyretin | 84.88% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.93% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.84% | 97.21% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 81.69% | 96.37% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.00% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.65% | 96.95% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.24% | 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.
| Lagerstroemia speciosa |
| Osbeckia chinensis |
| Punica granatum |
| Quercus aliena |
| PubChem | 14035445 |
| LOTUS | LTS0137506 |
| wikiData | Q105266913 |