3,4,5-Trihydroxy-2-[(5,7,12,13,14-pentahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl)oxy]benzoic acid
| Internal ID | b4a12c03-e6ad-4706-aab2-f59d302f1389 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 3,4,5-trihydroxy-2-[(5,7,12,13,14-pentahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl)oxy]benzoic acid |
| SMILES (Canonical) | C1=C(C(=C(C(=C1O)O)O)OC2=C(C3=C4C5=C(C(=C(C(=C5OC3=O)O)O)O)C(=O)OC4=C2O)O)C(=O)O |
| SMILES (Isomeric) | C1=C(C(=C(C(=C1O)O)O)OC2=C(C3=C4C5=C(C(=C(C(=C5OC3=O)O)O)O)C(=O)OC4=C2O)O)C(=O)O |
| InChI | InChI=1S/C21H10O15/c22-3-1-2(19(30)31)15(12(27)8(3)23)34-18-10(25)7-5-4-6(20(32)36-17(5)14(18)29)9(24)11(26)13(28)16(4)35-21(7)33/h1,22-29H,(H,30,31) |
| InChI Key | GWKRWCXWNAYPOU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H10O15 |
| Molecular Weight | 502.30 g/mol |
| Exact Mass | 502.00196961 g/mol |
| Topological Polar Surface Area (TPSA) | 261.00 Ų |
| XlogP | 1.80 |
| There are no found synonyms. |
![2D Structure of 3,4,5-Trihydroxy-2-[(5,7,12,13,14-pentahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-yl)oxy]benzoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/490e19a0-8568-11ee-868b-e162d3f1f36e.jpg "2D Structure of 3,4,5-Trihydroxy-2-[(5,7,12,13,14-pentahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaen-6-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 | 97.96% | 91.11% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 95.92% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.64% | 99.15% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.56% | 89.34% |
| CHEMBL3194 | P02766 | Transthyretin | 94.09% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.81% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.27% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 88.37% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.17% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 87.83% | 95.50% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.55% | 81.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.86% | 83.82% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.73% | 95.56% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 85.08% | 95.71% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 84.46% | 85.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.43% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.85% | 99.23% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.67% | 80.78% |
| CHEMBL5847 | P52895 | Aldo-keto reductase family 1 member C2 | 81.53% | 92.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.16% | 93.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.44% | 90.71% |
| CHEMBL5905 | Q04828 | Aldo-keto reductase family 1 member C1 | 80.32% | 91.79% |
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.
| Rosa gallica |
| PubChem | 162944385 |
| LOTUS | LTS0093804 |
| wikiData | Q105022473 |