[(1S,4R,6S,7S,8R,17R,18S,20R,21S)-4,6,7,11,12,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate
| Internal ID | bd6daa76-9ce8-4bb7-8a43-5b19ae3c01b1 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1S,4R,6S,7S,8R,17R,18S,20R,21S)-4,6,7,11,12,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1C(C2(C3C1(C(=O)OC4C(OC(C(C4O)OC(=O)C5=CC(=C(C(=C35)O2)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)CO)O)O)O |
| SMILES (Isomeric) | C1[C@@H]([C@@]2([C@H]3[C@]1(C(=O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)OC(=O)C5=CC(=C(C(=C35)O2)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)CO)O)O)O |
| InChI | InChI=1S/C26H24O18/c27-5-11-17-16(34)19(23(40-11)43-21(35)6-1-8(28)14(32)9(29)2-6)41-22(36)7-3-10(30)15(33)18-13(7)20-25(38,24(37)42-17)4-12(31)26(20,39)44-18/h1-3,11-12,16-17,19-20,23,27-34,38-39H,4-5H2/t11-,12+,16+,17-,19-,20-,23+,25-,26-/m1/s1 |
| InChI Key | OPDCHSHIPIOYPU-JSHVOMKMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H24O18 |
| Molecular Weight | 624.50 g/mol |
| Exact Mass | 624.09626391 g/mol |
| Topological Polar Surface Area (TPSA) | 300.00 Ų |
| XlogP | -2.30 |
| There are no found synonyms. |
![2D Structure of [(1S,4R,6S,7S,8R,17R,18S,20R,21S)-4,6,7,11,12,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/a0b37170-8546-11ee-afa5-cbcf1346653b.jpg "2D Structure of [(1S,4R,6S,7S,8R,17R,18S,20R,21S)-4,6,7,11,12,21-hexahydroxy-20-(hydroxymethyl)-3,15-dioxo-2,16,19,22-tetraoxapentacyclo[15.3.1.17,10.04,8.09,14]docosa-9,11,13-trien-18-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 | 99.60% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.41% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.21% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.69% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.21% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.35% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.23% | 92.94% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 86.76% | 83.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.67% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.24% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.21% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.65% | 95.89% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 82.73% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.39% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.77% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.60% | 99.23% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.15% | 90.24% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.77% | 92.62% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.63% | 99.17% |
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 | 162929517 |
| LOTUS | LTS0168080 |
| wikiData | Q105195987 |