[(2R,3R,4R,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
| Internal ID | f65f6086-3b0b-457f-8d18-9328d47bce90 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | [(2R,3R,4R,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)(COC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@@]([C@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)(COC(=O)C4=CC(=C(C(=C4)O)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O |
| InChI | InChI=1S/C34H28O22/c35-15-1-11(2-16(36)24(15)43)29(47)52-9-23-28(55-31(49)13-5-19(39)26(45)20(40)6-13)34(51,10-53-30(48)12-3-17(37)25(44)18(38)4-12)33(54-23)56-32(50)14-7-21(41)27(46)22(42)8-14/h1-8,23,28,33,35-46,51H,9-10H2/t23-,28-,33-,34-/m1/s1 |
| InChI Key | ROGCBAYDUGZLLG-OZGLWLOASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H28O22 |
| Molecular Weight | 788.60 g/mol |
| Exact Mass | 788.10722252 g/mol |
| Topological Polar Surface Area (TPSA) | 377.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5d5f3b60-85d6-11ee-87ff-c57f91025630.jpg "2D Structure of [(2R,3R,4R,5R)-4-hydroxy-3,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 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 | 98.95% | 91.11% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 92.66% | 83.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.19% | 95.17% |
| CHEMBL3194 | P02766 | Transthyretin | 90.19% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.02% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.63% | 96.09% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.43% | 94.42% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.21% | 94.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.63% | 96.95% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.59% | 95.64% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.25% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.21% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.47% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.97% | 89.34% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.66% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.32% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.25% | 97.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.18% | 97.21% |
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.
| Castanea crenata |
| PubChem | 163019436 |
| LOTUS | LTS0151633 |
| wikiData | Q105242196 |