galloyl(-3)[galloyl(-4)]Glc(a)-O-EtPh(4-OH)
| Internal ID | 693a64bd-e9f9-4a8a-84af-5616d49782c9 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [(2R,3R,4R,5R,6S)-5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=CC=C1CCO[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O |
| InChI | InChI=1S/C28H28O15/c29-11-20-24(42-26(38)13-7-16(31)21(35)17(32)8-13)25(43-27(39)14-9-18(33)22(36)19(34)10-14)23(37)28(41-20)40-6-5-12-1-3-15(30)4-2-12/h1-4,7-10,20,23-25,28-37H,5-6,11H2/t20-,23-,24-,25-,28+/m1/s1 |
| InChI Key | SJYKSDLIAYJPDM-XDLMTDFTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H28O15 |
| Molecular Weight | 604.50 g/mol |
| Exact Mass | 604.14282018 g/mol |
| Topological Polar Surface Area (TPSA) | 253.00 Ų |
| XlogP | 1.30 |
| There are no found synonyms. |
![2D Structure of galloyl(-3)[galloyl(-4)]Glc(a)-O-EtPh(4-OH)](https://plantaedb.com/storage/docs/compounds/2023/11/galloyl-3galloyl-4glca-o-etph4-oh.jpg "2D Structure of galloyl(-3)[galloyl(-4)]Glc(a)-O-EtPh(4-OH)")
| 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 | 98.94% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 96.02% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.81% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.20% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.28% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.92% | 86.33% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 89.85% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.52% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.40% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.29% | 94.62% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 87.51% | 85.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.01% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.50% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.20% | 95.89% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.71% | 96.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.69% | 97.09% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 81.03% | 97.53% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.81% | 91.71% |
| CHEMBL5939 | Q9NZ08 | Endoplasmic reticulum aminopeptidase 1 | 80.80% | 100.00% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 80.38% | 95.64% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.13% | 83.00% |
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.
| Pelargonium reniforme |
| PubChem | 163187036 |
| LOTUS | LTS0070553 |
| wikiData | Q105254644 |