[3-bromo-4-[2-(dimethylamino)ethyl]-5-[(2E,7R,9E)-11-hydroxy-3,7,11-trimethyl-8-oxododeca-2,9-dienyl]-2-methoxyphenyl] hydrogen sulfate
| Internal ID | 29802d08-f13a-47ed-949e-39f1a234edea |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [3-bromo-4-[2-(dimethylamino)ethyl]-5-[(2E,7R,9E)-11-hydroxy-3,7,11-trimethyl-8-oxododeca-2,9-dienyl]-2-methoxyphenyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40BrNO7S/c1-18(9-8-10-19(2)22(29)13-15-26(3,4)30)11-12-20-17-23(35-36(31,32)33)25(34-7)24(27)21(20)14-16-28(5)6/h11,13,15,17,19,30H,8-10,12,14,16H2,1-7H3,(H,31,32,33)/b15-13+,18-11+/t19-/m1/s1 |
| InChI Key | FHQXWTAEQCEPFE-BAVCCXCYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H40BrNO7S |
| Molecular Weight | 590.60 g/mol |
| Exact Mass | 589.17089 g/mol |
| Topological Polar Surface Area (TPSA) | 122.00 Ų |
| XlogP | 2.80 |
| There are no found synonyms. |
![2D Structure of [3-bromo-4-[2-(dimethylamino)ethyl]-5-[(2E,7R,9E)-11-hydroxy-3,7,11-trimethyl-8-oxododeca-2,9-dienyl]-2-methoxyphenyl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/11/41fa36b0-859d-11ee-900e-9d3bd18caadf.jpg "2D Structure of [3-bromo-4-[2-(dimethylamino)ethyl]-5-[(2E,7R,9E)-11-hydroxy-3,7,11-trimethyl-8-oxododeca-2,9-dienyl]-2-methoxyphenyl] hydrogen sulfate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.27% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.53% | 94.73% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.98% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.93% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.13% | 95.56% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.05% | 85.31% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 92.07% | 95.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 90.77% | 96.90% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 90.63% | 83.57% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 90.51% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.34% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.26% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.92% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.45% | 93.56% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.23% | 100.00% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 83.08% | 98.57% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.07% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 82.00% | 93.18% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.92% | 90.08% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.65% | 89.00% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.56% | 96.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.25% | 94.33% |
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 | 163185285 |
| LOTUS | LTS0074452 |
| wikiData | Q104995427 |