[(1S,8R,9R,18R,19S,21R,22R)-7,7,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl] 3,4,5-trihydroxybenzoate
| Internal ID | b5e7d90a-10bf-4cc2-9e59-80991b3ac978 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | [(1S,8R,9R,18R,19S,21R,22R)-7,7,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]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)C(C5(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([C@]5([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)26(39,40)27(15,41)46-20/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 | CXTMLIMZRPKULL-ZTKZUXQSSA-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,8R,9R,18R,19S,21R,22R)-7,7,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,10,12,14-tetraen-19-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/68d264d0-8561-11ee-be2c-2b8484a9971b.jpg "2D Structure of [(1S,8R,9R,18R,19S,21R,22R)-7,7,8,12,13,22-hexahydroxy-21-(hydroxymethyl)-3,6,16-trioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]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 | 99.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.97% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.53% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.98% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.76% | 83.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.52% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.76% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.49% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.32% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.16% | 99.17% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.13% | 97.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.78% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.41% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.82% | 99.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.33% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.04% | 95.89% |
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.
| Phyllanthus emblica |
| PubChem | 163188137 |
| LOTUS | LTS0235696 |
| wikiData | Q104972139 |