[(1S,7R,9R,18R,19S,21R,22S)-7,8,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl] 3,4,5-trihydroxybenzoate
| Internal ID | 5b177426-8376-44aa-8f5c-dde3359f42ae |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1S,7R,9R,18R,19S,21R,22S)-7,8,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl] 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)O)O)C(=O)OC2C3C(C(C(O2)CO)OC(=O)C4=CC(=O)C5(C(C4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)(O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O)O)C(=O)O[C@H]2[C@H]3[C@H]([C@@H]([C@H](O2)CO)OC(=O)C4=CC(=O)[C@]5(C([C@@H]4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)(O)O)O)O |
| InChI | InChI=1S/C27H22O19/c28-5-12-19-18(35)21(25(42-12)45-22(36)6-1-9(29)16(33)10(30)2-6)44-23(37)7-3-11(31)17(34)20-14(7)15-8(24(38)43-19)4-13(32)27(41,46-20)26(15,39)40/h1-4,12,15,18-19,21,25,28-31,33-35,39-41H,5H2/t12-,15+,18+,19-,21-,25+,27+/m1/s1 |
| InChI Key | ZOEGQXCAXOUFHN-WGTBBJKBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H22O19 |
| Molecular Weight | 650.50 g/mol |
| Exact Mass | 650.07552847 g/mol |
| Topological Polar Surface Area (TPSA) | 317.00 Ų |
| XlogP | -2.60 |
| There are no found synonyms. |
![2D Structure of [(1S,7R,9R,18R,19S,21R,22S)-7,8,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/8090bc60-8772-11ee-990e-0f364501a8b8.jpg "2D Structure of [(1S,7R,9R,18R,19S,21R,22S)-7,8,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.17,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-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 | 99.76% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.39% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.36% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.21% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.20% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.84% | 83.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.61% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.29% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.38% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.99% | 92.94% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.57% | 99.23% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 82.50% | 97.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.15% | 99.17% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.83% | 86.92% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.14% | 91.07% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.02% | 92.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.66% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 80.35% | 90.71% |
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.
| Bischofia javanica |
| Geranium thunbergii |
| Macaranga sinensis |
| PubChem | 44567215 |
| LOTUS | LTS0128702 |
| wikiData | Q105306473 |