[(2R,3R,4R,5R,6R)-6-[2-(2,3-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | be08ad63-859b-4fd5-b9d4-edf5374d7fea |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [(2R,3R,4R,5R,6R)-6-[2-(2,3-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)O)CO)OCCC4=C(C(=CC=C4)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO)OCCC4=C(C(=CC=C4)O)O)O)O)O)O |
| InChI | InChI=1S/C29H36O15/c1-13-21(35)23(37)24(38)29(41-13)44-27-25(39)28(40-10-9-15-3-2-4-17(32)22(15)36)42-19(12-30)26(27)43-20(34)8-6-14-5-7-16(31)18(33)11-14/h2-8,11,13,19,21,23-33,35-39H,9-10,12H2,1H3/b8-6+/t13-,19+,21-,23+,24+,25+,26+,27+,28+,29-/m0/s1 |
| InChI Key | OYJCGPXFAUXUJV-RBJHUNEGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H36O15 |
| Molecular Weight | 624.60 g/mol |
| Exact Mass | 624.20542044 g/mol |
| Topological Polar Surface Area (TPSA) | 245.00 Ų |
| XlogP | -0.50 |
| There are no found synonyms. |
![2D Structure of [(2R,3R,4R,5R,6R)-6-[2-(2,3-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/1c1d9b80-8592-11ee-99ef-d9244606aba2.jpg "2D Structure of [(2R,3R,4R,5R,6R)-6-[2-(2,3-dihydroxyphenyl)ethoxy]-5-hydroxy-2-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.92% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.62% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.42% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.47% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.31% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.08% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.64% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.52% | 98.95% |
| CHEMBL3194 | P02766 | Transthyretin | 91.14% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.78% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.99% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.98% | 97.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.24% | 97.36% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.90% | 95.50% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.77% | 99.15% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 80.78% | 80.78% |
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.
| There are no matching plants. |
| PubChem | 163194446 |
| LOTUS | LTS0079193 |
| wikiData | Q105203346 |