[3,4,5-Trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate
| Internal ID | 22bac24b-137e-4b2a-b3a1-b7dd2fc6cb05 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [3,4,5-trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C4=CC=CC=C4)O)O)O)CO)O)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C=CC(=O)OC2C(C(OC2(CO)OC3C(C(C(C(O3)COC(=O)C4=CC=CC=C4)O)O)O)CO)O)O |
| InChI | InChI=1S/C29H34O15/c1-39-18-11-15(7-9-17(18)32)8-10-21(33)42-26-23(35)19(12-30)43-29(26,14-31)44-28-25(37)24(36)22(34)20(41-28)13-40-27(38)16-5-3-2-4-6-16/h2-11,19-20,22-26,28,30-32,34-37H,12-14H2,1H3 |
| InChI Key | WIWNNFKELUVVPQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H34O15 |
| Molecular Weight | 622.60 g/mol |
| Exact Mass | 622.18977037 g/mol |
| Topological Polar Surface Area (TPSA) | 231.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of [3,4,5-Trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/892eda70-85a0-11ee-bcf9-675dbc6b2799.jpg "2D Structure of [3,4,5-Trihydroxy-6-[4-hydroxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]-2,5-bis(hydroxymethyl)oxolan-2-yl]oxyoxan-2-yl]methyl benzoate")
| 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 | 99.35% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.83% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.28% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.82% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.03% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.04% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.92% | 91.49% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.34% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.26% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.60% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.18% | 95.50% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 89.63% | 83.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.40% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.03% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 85.66% | 97.50% |
| CHEMBL3194 | P02766 | Transthyretin | 85.62% | 90.71% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.99% | 95.83% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.26% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.32% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.07% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.90% | 97.14% |
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.
| Polygala reinii |
| PubChem | 85090999 |
| LOTUS | LTS0080681 |
| wikiData | Q105306572 |