(1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
| Internal ID | cadde33c-acb5-41bb-a4d6-7636cf67aba8 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Epothilones and analogues |
| IUPAC Name | (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H43NO6S/c1-8-23-29-19(15-36-23)12-17(3)20-13-22-28(7,35-22)11-9-10-16(2)25(32)18(4)26(33)27(5,6)21(30)14-24(31)34-20/h12,15-16,18,20-22,25,30,32H,8-11,13-14H2,1-7H3/b17-12+/t16-,18+,20-,21-,22-,25-,28+/m0/s1 |
| InChI Key | FBHLXXMDOGRQOQ-GPTRSRDWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H43NO6S |
| Molecular Weight | 521.70 g/mol |
| Exact Mass | 521.28110926 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 4.60 |
| There are no found synonyms. |
![2D Structure of (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bad99940-85cc-11ee-aa64-41529f719a22.jpg "2D Structure of (1S,3S,7S,10R,11S,12S,16R)-3-[(E)-1-(2-ethyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-7,11-dihydroxy-8,8,10,12,16-pentamethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione")
| 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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.88% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.62% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.32% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.05% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.85% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.79% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.78% | 85.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.84% | 90.17% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 89.64% | 95.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.00% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.81% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.37% | 92.94% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.80% | 96.90% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.61% | 94.75% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.54% | 92.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.88% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.78% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.47% | 94.00% |
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 | 9871396 |
| LOTUS | LTS0199571 |
| wikiData | Q77383366 |