3,4,5-Trihydroxy-2-[(3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl)oxy]benzoic acid
| Internal ID | 7e471442-c0a7-4565-b256-107f6e48d632 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3,4,5-trihydroxy-2-[(3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl)oxy]benzoic acid |
| SMILES (Canonical) | C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O1)OC5=C(C(=C(C=C5C(=O)O)O)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1C2C(C(C(C(O2)O)O)O)OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C(=O)O1)OC5=C(C(=C(C=C5C(=O)O)O)O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H22O19/c28-8-1-5-12(17(33)14(8)30)13-6(25(40)43-4-11-23(46-26(5)41)20(36)21(37)27(42)45-11)3-10(16(32)18(13)34)44-22-7(24(38)39)2-9(29)15(31)19(22)35/h1-3,11,20-21,23,27-37,42H,4H2,(H,38,39) |
| InChI Key | DPTKASWGGDHAAZ-UHFFFAOYSA-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) | 331.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of 3,4,5-Trihydroxy-2-[(3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl)oxy]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/373299d0-8669-11ee-a5c6-2927382cd354.jpg "2D Structure of 3,4,5-Trihydroxy-2-[(3,4,5,11,12,13,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl)oxy]benzoic acid")
| 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 | 97.78% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.59% | 89.63% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.02% | 99.15% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 94.25% | 83.57% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.76% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.08% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.96% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.45% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.66% | 94.42% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.03% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 88.93% | 90.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.73% | 96.00% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.25% | 96.21% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.37% | 97.21% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.66% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.41% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.08% | 98.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.71% | 96.09% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 84.37% | 83.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.37% | 89.00% |
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.
| Alnus japonica |
| PubChem | 14825585 |
| LOTUS | LTS0075441 |
| wikiData | Q104986711 |