3-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid
| Internal ID | c9c3e01c-33e2-4de3-b048-ba64b6424490 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid |
| SMILES (Canonical) | C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O)O)(CO)O |
| SMILES (Isomeric) | C1C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=CC(=C3O)O)C(=O)O)O)O)O)O)(CO)O |
| InChI | InChI=1S/C18H24O14/c19-4-18(28)5-30-17(14(18)25)29-3-9-11(22)12(23)13(24)16(32-9)31-8-2-6(15(26)27)1-7(20)10(8)21/h1-2,9,11-14,16-17,19-25,28H,3-5H2,(H,26,27) |
| InChI Key | XCJSGXFVYBFHAN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O14 |
| Molecular Weight | 464.40 g/mol |
| Exact Mass | 464.11660544 g/mol |
| Topological Polar Surface Area (TPSA) | 236.00 Ų |
| XlogP | -3.20 |
| There are no found synonyms. |
![2D Structure of 3-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/91b4ddf0-85d3-11ee-adbe-6dffc968e038.jpg "2D Structure of 3-[6-[[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4,5-dihydroxybenzoic 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.41% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.56% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 89.44% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.35% | 89.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.32% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.09% | 99.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.68% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.20% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.96% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.70% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.26% | 96.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.46% | 92.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.52% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.85% | 99.23% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.69% | 93.18% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 81.94% | 97.36% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.24% | 92.32% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.23% | 98.75% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.19% | 94.42% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.38% | 96.00% |
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.
| Paeonia suffruticosa |
| PubChem | 73799292 |
| LOTUS | LTS0133159 |
| wikiData | Q105325186 |