Epothilone A8
| Internal ID | fc31e74a-12df-43a4-8b95-7ef0c235ad10 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12-tetramethyl-3-[(E)-2-(2-methyl-1,3-thiazol-4-yl)ethenyl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H37NO6S/c1-14-7-6-8-19-20(32-19)11-18(10-9-17-13-33-16(3)26-17)31-22(28)12-21(27)25(4,5)24(30)15(2)23(14)29/h9-10,13-15,18-21,23,27,29H,6-8,11-12H2,1-5H3/b10-9+/t14-,15+,18+,19+,20-,21-,23-/m0/s1 |
| InChI Key | HQOMWNCHRWPRQE-PAHOANEJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H37NO6S |
| Molecular Weight | 479.60 g/mol |
| Exact Mass | 479.23415907 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.70 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL512877 |
| SCHEMBL6999821 |
| HQOMWNCHRWPRQE-PAHOANEJSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9352 | 93.52% |
| Caco-2 | - | 0.7162 | 71.62% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Nucleus | 0.6962 | 69.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8331 | 83.31% |
| OATP1B3 inhibitior | + | 0.9119 | 91.19% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9641 | 96.41% |
| P-glycoprotein inhibitior | + | 0.6500 | 65.00% |
| P-glycoprotein substrate | + | 0.5541 | 55.41% |
| CYP3A4 substrate | + | 0.6755 | 67.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8764 | 87.64% |
| CYP3A4 inhibition | - | 0.6112 | 61.12% |
| CYP2C9 inhibition | - | 0.7853 | 78.53% |
| CYP2C19 inhibition | - | 0.6462 | 64.62% |
| CYP2D6 inhibition | - | 0.9223 | 92.23% |
| CYP1A2 inhibition | - | 0.5865 | 58.65% |
| CYP2C8 inhibition | + | 0.5054 | 50.54% |
| CYP inhibitory promiscuity | - | 0.9412 | 94.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5218 | 52.18% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9631 | 96.31% |
| Skin irritation | - | 0.7071 | 70.71% |
| Skin corrosion | - | 0.9044 | 90.44% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7486 | 74.86% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.6417 | 64.17% |
| skin sensitisation | - | 0.8105 | 81.05% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.7199 | 71.99% |
| Acute Oral Toxicity (c) | III | 0.5177 | 51.77% |
| Estrogen receptor binding | + | 0.7143 | 71.43% |
| Androgen receptor binding | + | 0.5866 | 58.66% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6434 | 64.34% |
| Aromatase binding | + | 0.6665 | 66.65% |
| PPAR gamma | - | 0.4916 | 49.16% |
| Honey bee toxicity | - | 0.8075 | 80.75% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9798 | 97.98% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.43% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.59% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.86% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.35% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.83% | 86.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.94% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.44% | 92.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.40% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.12% | 93.03% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 83.28% | 87.67% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.55% | 82.38% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 81.30% | 98.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.26% | 90.71% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.70% | 99.29% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.52% | 96.39% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.22% | 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 | 9913011 |
| LOTUS | LTS0112429 |
| wikiData | Q105032357 |