7-[(4-Hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid
| Internal ID | 79cf29ed-1a07-4516-b786-ca021873f902 |
| Taxonomy | Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins |
| IUPAC Name | 7-[(4-hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)C(=O)OCC2=CCC3C2C(OC=C3C(=O)O)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C(=O)OCC2=CCC3C2C(OC=C3C(=O)O)OC4C(C(C(C(O4)CO)O)O)O |
| InChI | InChI=1S/C25H30O14/c1-34-14-5-11(6-15(35-2)18(14)27)23(33)36-8-10-3-4-12-13(22(31)32)9-37-24(17(10)12)39-25-21(30)20(29)19(28)16(7-26)38-25/h3,5-6,9,12,16-17,19-21,24-30H,4,7-8H2,1-2H3,(H,31,32) |
| InChI Key | QZYPCQZDMZMYLI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O14 |
| Molecular Weight | 554.50 g/mol |
| Exact Mass | 554.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 211.00 Ų |
| XlogP | -0.80 |
| There are no found synonyms. |
![2D Structure of 7-[(4-Hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/aacfc9a0-85fc-11ee-8cd6-89f772ab24aa.jpg "2D Structure of 7-[(4-Hydroxy-3,5-dimethoxybenzoyl)oxymethyl]-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylic 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 | 97.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.53% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.24% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.12% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.82% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 86.80% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.55% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.66% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.68% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.80% | 91.19% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.68% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.45% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.17% | 98.95% |
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.
| Avicennia marina |
| PubChem | 162870716 |
| LOTUS | LTS0263452 |
| wikiData | Q105232462 |