[2-[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
| Internal ID | e8606b43-35cd-4e69-bd0e-ef732583a83a |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [2-[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | COC1CC(C(=CC#N)C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)OC |
| SMILES (Isomeric) | COC1CC(/C(=C/C#N)/C(C1OC)O)OC2C(C(C(C(O2)CO)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)OC |
| InChI | InChI=1S/C26H33NO12/c1-34-17-10-13(4-6-15(17)29)5-7-20(30)39-25-23(33)22(32)19(12-28)38-26(25)37-16-11-18(35-2)24(36-3)21(31)14(16)8-9-27/h4-8,10,16,18-19,21-26,28-29,31-33H,11-12H2,1-3H3/b7-5+,14-8- |
| InChI Key | GWXJMPVVJCHQIB-USFPABIYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H33NO12 |
| Molecular Weight | 551.50 g/mol |
| Exact Mass | 551.20027549 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | -1.00 |
| There are no found synonyms. |
![2D Structure of [2-[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/02133e10-8735-11ee-8f95-adb21353c0ea.jpg "2D Structure of [2-[(2E)-2-(cyanomethylidene)-3-hydroxy-4,5-dimethoxycyclohexyl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)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 | 99.58% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 97.21% | 96.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.63% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.17% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.86% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.72% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.45% | 97.09% |
| CHEMBL3194 | P02766 | Transthyretin | 90.02% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.24% | 95.50% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.62% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.61% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.59% | 94.45% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.38% | 95.83% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.75% | 97.28% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.26% | 95.93% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.13% | 92.62% |
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.
| Simmondsia chinensis |
| PubChem | 131751773 |
| LOTUS | LTS0187131 |
| wikiData | Q104253430 |