epothilone C7
| Internal ID | 12536045-f2d4-4129-a7b4-ff45613e1c77 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Epothilones and analogues |
| IUPAC Name | (4S,7R,8S,13Z,15S,16R)-4,8,15-trihydroxy-5,5,7,9-tetramethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione |
| SMILES (Canonical) | CC1CCCC=CC(C(OC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC2=CSC(=N2)C)C)O |
| SMILES (Isomeric) | C[C@@H]1[C@H](C(CCC/C=C\[C@@H]([C@H](OC(=O)C[C@@H](C(C1=O)(C)C)O)/C(=C/C2=CSC(=N2)C)/C)O)C)O |
| InChI | InChI=1S/C26H39NO6S/c1-15-10-8-7-9-11-20(28)24(16(2)12-19-14-34-18(4)27-19)33-22(30)13-21(29)26(5,6)25(32)17(3)23(15)31/h9,11-12,14-15,17,20-21,23-24,28-29,31H,7-8,10,13H2,1-6H3/b11-9-,16-12+/t15?,17-,20+,21+,23+,24-/m1/s1 |
| InChI Key | XHORAZNTIGWOJV-STOYAMIYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H39NO6S |
| Molecular Weight | 493.70 g/mol |
| Exact Mass | 493.24980914 g/mol |
| Topological Polar Surface Area (TPSA) | 145.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9186 | 91.86% |
| Caco-2 | - | 0.7272 | 72.72% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Nucleus | 0.8427 | 84.27% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.8568 | 85.68% |
| OATP1B3 inhibitior | + | 0.9171 | 91.71% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9545 | 95.45% |
| P-glycoprotein inhibitior | + | 0.6674 | 66.74% |
| P-glycoprotein substrate | - | 0.6414 | 64.14% |
| CYP3A4 substrate | + | 0.6691 | 66.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.8635 | 86.35% |
| CYP2C9 inhibition | - | 0.7200 | 72.00% |
| CYP2C19 inhibition | - | 0.5976 | 59.76% |
| CYP2D6 inhibition | - | 0.9005 | 90.05% |
| CYP1A2 inhibition | - | 0.5627 | 56.27% |
| CYP2C8 inhibition | + | 0.4668 | 46.68% |
| CYP inhibitory promiscuity | - | 0.8014 | 80.14% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.4649 | 46.49% |
| Eye corrosion | - | 0.9851 | 98.51% |
| Eye irritation | - | 0.9568 | 95.68% |
| Skin irritation | - | 0.6913 | 69.13% |
| Skin corrosion | - | 0.8887 | 88.87% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8073 | 80.73% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5408 | 54.08% |
| skin sensitisation | - | 0.7802 | 78.02% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.4771 | 47.71% |
| Acute Oral Toxicity (c) | III | 0.5555 | 55.55% |
| Estrogen receptor binding | + | 0.6310 | 63.10% |
| Androgen receptor binding | + | 0.5742 | 57.42% |
| Thyroid receptor binding | - | 0.5281 | 52.81% |
| Glucocorticoid receptor binding | + | 0.6734 | 67.34% |
| Aromatase binding | + | 0.5753 | 57.53% |
| PPAR gamma | + | 0.5360 | 53.60% |
| Honey bee toxicity | - | 0.7688 | 76.88% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9177 | 91.77% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 97.83% | 87.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.44% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.10% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.10% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.80% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.15% | 98.95% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 91.00% | 95.92% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.36% | 92.94% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.25% | 92.51% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.86% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.27% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.86% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.63% | 94.73% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.25% | 93.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.61% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.65% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.55% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.53% | 91.19% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.52% | 96.39% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583158 |
| LOTUS | LTS0036862 |
| wikiData | Q75055072 |