[3-Acetyloxy-6-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | 3d76ec68-64a9-40f4-b29a-5815a95fc9c3 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides |
| IUPAC Name | [3-acetyloxy-6-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC(=O)OC1C(OC(C(C1O)O)OC2=C(C(=C(C=C2)C(=O)C=CC3=CC(=C(C=C3)O)O)O)O)COC(=O)C=CC4=CC=C(C=C4)O |
| SMILES (Isomeric) | CC(=O)OC1C(OC(C(C1O)O)OC2=C(C(=C(C=C2)C(=O)C=CC3=CC(=C(C=C3)O)O)O)O)COC(=O)C=CC4=CC=C(C=C4)O |
| InChI | InChI=1S/C32H30O14/c1-16(33)44-31-25(15-43-26(38)13-6-17-2-7-19(34)8-3-17)46-32(30(42)29(31)41)45-24-12-9-20(27(39)28(24)40)21(35)10-4-18-5-11-22(36)23(37)14-18/h2-14,25,29-32,34,36-37,39-42H,15H2,1H3 |
| InChI Key | WKVRKYAYLUKIBW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H30O14 |
| Molecular Weight | 638.60 g/mol |
| Exact Mass | 638.16355563 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-6-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/c8f1fd50-8573-11ee-8736-454fb5e9544e.jpg "2D Structure of [3-Acetyloxy-6-[4-[3-(3,4-dihydroxyphenyl)prop-2-enoyl]-2,3-dihydroxyphenoxy]-4,5-dihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate")
| 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 | 99.39% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.10% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.80% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 97.25% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.73% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.27% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.05% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.38% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.75% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.86% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.47% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 86.08% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.53% | 95.56% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 85.19% | 82.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.45% | 94.45% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 83.00% | 89.67% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 82.42% | 93.10% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.94% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.90% | 95.89% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 81.30% | 95.78% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 80.41% | 83.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.25% | 97.09% |
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.
| Bidens pilosa |
| PubChem | 74819205 |
| LOTUS | LTS0096536 |
| wikiData | Q105307736 |