[(1S,18R,19S,21R,22S)-6,7,12,13,22-pentahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate
| Internal ID | 8c5adb59-2c3b-46c5-af3d-426cb505b742 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins |
| IUPAC Name | [(1S,18R,19S,21R,22S)-6,7,12,13,22-pentahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-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(=C(C5=C4C6=C(O5)C(=C(C=C6C(=O)O3)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(=C(C5=C4C6=C(O5)C(=C(C=C6C(=O)O3)O)O)O)O)O |
| InChI | InChI=1S/C27H20O17/c28-5-13-20-19(36)23(27(40-13)44-24(37)6-1-9(29)16(33)10(30)2-6)43-26(39)8-4-12(32)18(35)22-15(8)14-7(25(38)42-20)3-11(31)17(34)21(14)41-22/h1-4,13,19-20,23,27-36H,5H2/t13-,19+,20-,23-,27+/m1/s1 |
| InChI Key | ADCWWONRVSXNJV-NOGSEESMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H20O17 |
| Molecular Weight | 616.40 g/mol |
| Exact Mass | 616.07004917 g/mol |
| Topological Polar Surface Area (TPSA) | 283.00 Ų |
| XlogP | 0.90 |
| There are no found synonyms. |
![2D Structure of [(1S,18R,19S,21R,22S)-6,7,12,13,22-pentahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-19-yl] 3,4,5-trihydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/6453fb50-863b-11ee-8f96-b1094cd62857.jpg "2D Structure of [(1S,18R,19S,21R,22S)-6,7,12,13,22-pentahydroxy-21-(hydroxymethyl)-3,16-dioxo-2,17,20,23-tetraoxapentacyclo[16.3.1.18,11.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-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 | 99.43% | 91.11% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.97% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.63% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.11% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 90.41% | 90.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.72% | 83.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.54% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.14% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.08% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.25% | 86.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.89% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.84% | 99.23% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 86.38% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.40% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.38% | 81.11% |
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 | 11135859 |
| LOTUS | LTS0040679 |
| wikiData | Q104909486 |