Epothilone I3
| Internal ID | 916a368b-4309-4345-80d4-31a8ee256774 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,5,7,9,11,15-hexamethyl-18-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclooctadec-15-ene-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H47NO5S/c1-18-10-9-11-19(2)14-21(4)28(34)22(5)29(35)30(7,8)26(32)16-27(33)36-25(13-12-18)20(3)15-24-17-37-23(6)31-24/h12,15,17,19,21-22,25-26,28,32,34H,9-11,13-14,16H2,1-8H3/b18-12-,20-15+/t19?,21-,22+,25-,26-,28-/m0/s1 |
| InChI Key | SHWUXGHQECDXLJ-MUMHOSTJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H47NO5S |
| Molecular Weight | 533.80 g/mol |
| Exact Mass | 533.31749477 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 6.40 |
| CHEMBL461280 |
| SCHEMBL5408523 |
| 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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.01% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.07% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.48% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.97% | 98.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.58% | 87.67% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.54% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.02% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.64% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.17% | 94.73% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.28% | 86.00% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 83.23% | 95.71% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.70% | 81.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.45% | 90.71% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.38% | 95.92% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.21% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.96% | 91.19% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.85% | 98.46% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.29% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.20% | 89.00% |
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.
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| There are no matching plants. |
| PubChem | 11731174 |
| LOTUS | LTS0218957 |
| wikiData | Q77513371 |