Epothilone A9
| Internal ID | e54b0820-25fe-4bb2-8e1e-fcf89017470e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Epothilones and analogues |
| IUPAC Name | (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-3-[(E)-3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-8,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H39NO7S/c1-14-7-6-8-19-21(33-19)10-20(17(12-28)9-18-13-35-16(3)27-18)34-23(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 | XSZHNNYJIPRFJZ-MSYOXSAWSA-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 | 2.80 |
| Atomic LogP (AlogP) | 3.06 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL512170 |
| XSZHNNYJIPRFJZ-MSYOXSAWSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9497 | 94.97% |
| Caco-2 | - | 0.7453 | 74.53% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Nucleus | 0.7114 | 71.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8353 | 83.53% |
| OATP1B3 inhibitior | + | 0.9350 | 93.50% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6364 | 63.64% |
| BSEP inhibitior | + | 0.9791 | 97.91% |
| P-glycoprotein inhibitior | + | 0.6150 | 61.50% |
| P-glycoprotein substrate | + | 0.6350 | 63.50% |
| CYP3A4 substrate | + | 0.6783 | 67.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8746 | 87.46% |
| CYP3A4 inhibition | + | 0.5535 | 55.35% |
| CYP2C9 inhibition | - | 0.7375 | 73.75% |
| CYP2C19 inhibition | - | 0.6590 | 65.90% |
| CYP2D6 inhibition | - | 0.9030 | 90.30% |
| CYP1A2 inhibition | - | 0.5865 | 58.65% |
| CYP2C8 inhibition | + | 0.5286 | 52.86% |
| CYP inhibitory promiscuity | - | 0.8582 | 85.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.4713 | 47.13% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.9481 | 94.81% |
| Skin irritation | - | 0.7133 | 71.33% |
| Skin corrosion | - | 0.9214 | 92.14% |
| Ames mutagenesis | - | 0.5824 | 58.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3608 | 36.08% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5305 | 53.05% |
| skin sensitisation | - | 0.8221 | 82.21% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.5738 | 57.38% |
| Acute Oral Toxicity (c) | III | 0.5705 | 57.05% |
| Estrogen receptor binding | + | 0.6467 | 64.67% |
| Androgen receptor binding | + | 0.6739 | 67.39% |
| Thyroid receptor binding | - | 0.5269 | 52.69% |
| Glucocorticoid receptor binding | + | 0.6564 | 65.64% |
| Aromatase binding | + | 0.6812 | 68.12% |
| PPAR gamma | + | 0.5228 | 52.28% |
| Honey bee toxicity | - | 0.7959 | 79.59% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9734 | 97.34% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.12% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.54% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.10% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.31% | 85.14% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.72% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.27% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.57% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.89% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.99% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.80% | 92.94% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.60% | 87.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 83.19% | 82.38% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.27% | 96.90% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.20% | 98.46% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.66% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.39% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.39% | 94.73% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.02% | 99.29% |
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 | 11092425 |
| LOTUS | LTS0176432 |
| wikiData | Q77372079 |