[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate
| Internal ID | 7053e254-91eb-47db-9f4d-572f3d06fdba |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavans > Catechins |
| IUPAC Name | [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate |
| SMILES (Canonical) | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC=C(C=C4)O |
| SMILES (Isomeric) | C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)OC(=O)C4=CC=C(C=C4)O |
| InChI | InChI=1S/C22H18O8/c23-13-4-1-11(2-5-13)22(28)30-20-10-15-17(26)8-14(24)9-19(15)29-21(20)12-3-6-16(25)18(27)7-12/h1-9,20-21,23-27H,10H2 |
| InChI Key | HRNWMQFQEGGZKA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H18O8 |
| Molecular Weight | 410.40 g/mol |
| Exact Mass | 410.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 2.20 |
| There are no found synonyms. |
![2D Structure of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/2-34-dihydroxyphenyl-57-dihydroxy-34-dihydro-2h-chromen-3-yl-4-hydroxybenzoate.jpg "2D Structure of [2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 4-hydroxybenzoate")
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.45% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.47% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 95.55% | 90.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.51% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.32% | 97.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.48% | 98.75% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 88.96% | 97.53% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.64% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.31% | 99.23% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 86.65% | 96.37% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.30% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.26% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.34% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.98% | 91.19% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 82.68% | 83.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.64% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.71% | 93.40% |
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.
| Fagopyrum esculentum |
| PubChem | 69138985 |
| LOTUS | LTS0241664 |
| wikiData | Q105032746 |