Epothilone M
| Internal ID | 3082a4d0-592f-47e8-8bf3-12f67787d616 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,3R,4E,9S,12R,13S,14S,18R)-3,9,13-trihydroxy-10,10,12,14-tetramethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylidene]-6,19-dioxabicyclo[16.1.0]nonadecane-7,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H39NO7S/c1-14-7-6-8-20-21(34-20)10-19(28)17(9-18-13-35-16(3)27-18)12-33-23(30)11-22(29)26(4,5)25(32)15(2)24(14)31/h9,13-15,19-22,24,28-29,31H,6-8,10-12H2,1-5H3/b17-9+/t14-,15+,19+,20+,21-,22-,24-/m0/s1 |
| InChI Key | RPAIUMQLLWRSES-WIELBLCUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H39NO7S |
| Molecular Weight | 509.70 g/mol |
| Exact Mass | 509.24472376 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| (1S,3R,4E,9S,12R,13S,14S,18R)-3,9,13-trihydroxy-10,10,12,14-tetramethyl-4-[(2-methyl-1,3-thiazol-4-yl)methylidene]-6,19-dioxabicyclo[16.1.0]nonadecane-7,11-dione |
| (1S,3R,4E,9S,12R,13S,14S,18R)-3,9,13-trihydroxy-10,10,12,14-tetramethyl-4-((2-methyl-1,3-thiazol-4-yl)methylidene)-6,19-dioxabicyclo(16.1.0)nonadecane-7,11-dione |
| RefChem:137353 |
| SCHEMBL29885226 |
| CHEBI:209162 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9582 | 95.82% |
| Caco-2 | - | 0.7436 | 74.36% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Nucleus | 0.7113 | 71.13% |
| OATP2B1 inhibitior | - | 0.8640 | 86.40% |
| OATP1B1 inhibitior | + | 0.8448 | 84.48% |
| OATP1B3 inhibitior | + | 0.9324 | 93.24% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7114 | 71.14% |
| BSEP inhibitior | + | 0.9797 | 97.97% |
| P-glycoprotein inhibitior | + | 0.6272 | 62.72% |
| P-glycoprotein substrate | + | 0.5365 | 53.65% |
| CYP3A4 substrate | + | 0.6790 | 67.90% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.6686 | 66.86% |
| CYP2C9 inhibition | - | 0.7494 | 74.94% |
| CYP2C19 inhibition | - | 0.6460 | 64.60% |
| CYP2D6 inhibition | - | 0.9099 | 90.99% |
| CYP1A2 inhibition | - | 0.5497 | 54.97% |
| CYP2C8 inhibition | + | 0.5180 | 51.80% |
| CYP inhibitory promiscuity | - | 0.9046 | 90.46% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.4826 | 48.26% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.9466 | 94.66% |
| Skin irritation | - | 0.7155 | 71.55% |
| Skin corrosion | - | 0.9192 | 91.92% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.6825 | 68.25% |
| skin sensitisation | - | 0.8148 | 81.48% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5215 | 52.15% |
| Acute Oral Toxicity (c) | III | 0.5587 | 55.87% |
| Estrogen receptor binding | + | 0.6472 | 64.72% |
| Androgen receptor binding | + | 0.6678 | 66.78% |
| Thyroid receptor binding | - | 0.5658 | 56.58% |
| Glucocorticoid receptor binding | + | 0.6687 | 66.87% |
| Aromatase binding | + | 0.6356 | 63.56% |
| PPAR gamma | + | 0.5292 | 52.92% |
| Honey bee toxicity | - | 0.7869 | 78.69% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9839 | 98.39% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.64% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.90% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.69% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 92.97% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.84% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.42% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.53% | 94.45% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.40% | 87.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.48% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.62% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.56% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 84.48% | 93.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.11% | 92.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.06% | 90.71% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 82.89% | 98.99% |
| CHEMBL4506 | Q96EB6 | NAD-dependent deacetylase sirtuin 1 | 81.50% | 88.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.61% | 94.73% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 80.44% | 81.11% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.36% | 96.90% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.26% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.23% | 96.00% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 80.16% | 97.47% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.05% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 49780982 |
| LOTUS | LTS0262109 |
| wikiData | Q105242560 |