[(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
| Internal ID | 7e5a963b-e766-4ce8-b3da-36319d23eb5d |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)C=CC4=CC(=C(C=C4)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OCCC3=CC(=C(C=C3)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O |
| InChI | InChI=1S/C29H36O15/c1-13-22(35)23(36)25(38)29(42-13)41-12-20-27(44-21(34)7-4-14-2-5-16(30)18(32)10-14)24(37)26(39)28(43-20)40-9-8-15-3-6-17(31)19(33)11-15/h2-7,10-11,13,20,22-33,35-39H,8-9,12H2,1H3/b7-4+/t13-,20+,22-,23+,24+,25+,26+,27+,28+,29-/m0/s1 |
| InChI Key | DTOUWTJYUCZJQD-ZLSOWSIRSA-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,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/abbb84f0-8581-11ee-a497-b195485c5794.jpg "2D Structure of [(2R,3S,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-4,5-dihydroxy-2-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-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 | 99.60% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.11% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.36% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 94.47% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.17% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 93.62% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.15% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.86% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.82% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.03% | 90.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.11% | 97.36% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.05% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.16% | 86.92% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.61% | 80.78% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 83.52% | 96.37% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.48% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.34% | 95.89% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.25% | 94.80% |
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.
| Digitalis purpurea |
| Forsythia suspensa |
| PubChem | 162967147 |
| LOTUS | LTS0075957 |
| wikiData | Q104988955 |