Epothilone C4
| Internal ID | 1de1da8f-d419-4a06-a75f-0cdb7b24f08a |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,7R,8S,13Z,16S)-4,8-dihydroxy-5,5,7-trimethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37NO5S/c1-16(13-19-15-32-18(3)26-19)21-12-10-8-6-7-9-11-20(27)17(2)24(30)25(4,5)22(28)14-23(29)31-21/h8,10,13,15,17,20-22,27-28H,6-7,9,11-12,14H2,1-5H3/b10-8-,16-13+/t17-,20+,21+,22+/m1/s1 |
| InChI Key | BQWMEQIBCWMVHJ-KBOCJPGHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H37NO5S |
| Molecular Weight | 463.60 g/mol |
| Exact Mass | 463.23924445 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL516473 |
| SCHEMBL7001301 |
| BQWMEQIBCWMVHJ-KBOCJPGHSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9447 | 94.47% |
| Caco-2 | - | 0.6328 | 63.28% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Nucleus | 0.8168 | 81.68% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8193 | 81.93% |
| OATP1B3 inhibitior | + | 0.9156 | 91.56% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9531 | 95.31% |
| P-glycoprotein inhibitior | + | 0.7276 | 72.76% |
| P-glycoprotein substrate | - | 0.6368 | 63.68% |
| CYP3A4 substrate | + | 0.6558 | 65.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.8928 | 89.28% |
| CYP2C9 inhibition | - | 0.7678 | 76.78% |
| CYP2C19 inhibition | - | 0.6240 | 62.40% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | - | 0.5720 | 57.20% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8632 | 86.32% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8525 | 85.25% |
| Carcinogenicity (trinary) | Non-required | 0.5144 | 51.44% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9669 | 96.69% |
| Skin irritation | - | 0.7061 | 70.61% |
| Skin corrosion | - | 0.9148 | 91.48% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8709 | 87.09% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5978 | 59.78% |
| skin sensitisation | - | 0.7933 | 79.33% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.4790 | 47.90% |
| Acute Oral Toxicity (c) | III | 0.5039 | 50.39% |
| Estrogen receptor binding | + | 0.6505 | 65.05% |
| Androgen receptor binding | + | 0.5702 | 57.02% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6435 | 64.35% |
| Aromatase binding | + | 0.6109 | 61.09% |
| PPAR gamma | + | 0.5361 | 53.61% |
| Honey bee toxicity | - | 0.8114 | 81.14% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9701 | 97.01% |
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 |
|---|---|---|---|---|
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 95.66% | 95.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.69% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 91.73% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.15% | 98.95% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.80% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.76% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.00% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.85% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.10% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.52% | 92.94% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.17% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.05% | 94.45% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.85% | 96.39% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.17% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.11% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.99% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.96% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.80% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.43% | 93.03% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 82.34% | 95.71% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 81.71% | 83.00% |
| CHEMBL301 | P24941 | Cyclin-dependent kinase 2 | 81.04% | 91.23% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.11% | 98.99% |
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 | 9934122 |
| LOTUS | LTS0000265 |
| wikiData | Q75057041 |