Epothilone I1
| Internal ID | 76c88f1b-89f2-40d4-b43c-f6bbc435c056 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,7R,8S,9S,15Z,18S)-4,8-dihydroxy-5,5,7,9-tetramethyl-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/C28H43NO5S/c1-18-13-11-9-7-8-10-12-14-23(19(2)15-22-17-35-21(4)29-22)34-25(31)16-24(30)28(5,6)27(33)20(3)26(18)32/h10,12,15,17-18,20,23-24,26,30,32H,7-9,11,13-14,16H2,1-6H3/b12-10-,19-15+/t18-,20+,23-,24-,26-/m0/s1 |
| InChI Key | MLQWYAQKRLGGTG-ZBUSTYTQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H43NO5S |
| Molecular Weight | 505.70 g/mol |
| Exact Mass | 505.28619465 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.66 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL460233 |
| SCHEMBL3127459 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9529 | 95.29% |
| Caco-2 | - | 0.7035 | 70.35% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Nucleus | 0.8371 | 83.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8325 | 83.25% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9624 | 96.24% |
| P-glycoprotein inhibitior | + | 0.7492 | 74.92% |
| P-glycoprotein substrate | - | 0.6426 | 64.26% |
| CYP3A4 substrate | + | 0.6722 | 67.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.8350 | 83.50% |
| CYP2C9 inhibition | - | 0.7697 | 76.97% |
| CYP2C19 inhibition | - | 0.6120 | 61.20% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.5443 | 54.43% |
| CYP2C8 inhibition | + | 0.5869 | 58.69% |
| CYP inhibitory promiscuity | - | 0.8559 | 85.59% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5162 | 51.62% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | - | 0.9605 | 96.05% |
| Skin irritation | - | 0.6903 | 69.03% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8980 | 89.80% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5303 | 53.03% |
| skin sensitisation | - | 0.7945 | 79.45% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6178 | 61.78% |
| Acute Oral Toxicity (c) | III | 0.4950 | 49.50% |
| Estrogen receptor binding | + | 0.6240 | 62.40% |
| Androgen receptor binding | + | 0.6457 | 64.57% |
| Thyroid receptor binding | - | 0.5355 | 53.55% |
| Glucocorticoid receptor binding | + | 0.6688 | 66.88% |
| Aromatase binding | + | 0.6094 | 60.94% |
| PPAR gamma | + | 0.5377 | 53.77% |
| Honey bee toxicity | - | 0.7848 | 78.48% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9849 | 98.49% |
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 | 94.82% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.03% | 98.95% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.71% | 87.67% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 92.04% | 95.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.02% | 95.56% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.92% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.11% | 91.11% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 87.09% | 96.39% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.98% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.26% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.71% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.59% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.35% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.87% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.70% | 94.73% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 83.29% | 83.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.15% | 86.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.08% | 92.94% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.00% | 93.03% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.88% | 89.00% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.73% | 99.29% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 82.26% | 91.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.08% | 90.71% |
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 | 10505737 |
| LOTUS | LTS0241997 |
| wikiData | Q75069609 |