CID 139584003
| Internal ID | 3d7b79fa-ca62-4901-b9e6-b1075d920b33 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Epothilones and analogues |
| IUPAC Name | (4S,7R,8S,13Z,16S)-4,8-dihydroxy-16-[(E)-3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H39NO6S/c1-16-10-8-6-7-9-11-21(19(14-28)12-20-15-34-18(3)27-20)33-23(30)13-22(29)26(4,5)25(32)17(2)24(16)31/h7,9,12,15-17,21-22,24,28-29,31H,6,8,10-11,13-14H2,1-5H3/b9-7-,19-12+/t16?,17-,21+,22+,24+/m1/s1 |
| InChI Key | RPXWIALRKLAACL-XLTXCLDISA-N |
| Popularity | 2 references 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 | 3.90 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEBI:200353 |
| (4S,7R,8S,13Z,16S)-4,8-dihydroxy-16-[(E)-3-hydroxy-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-5,5,7,9-tetramethyl-1-oxacyclohexadec-13-ene-2,6-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9468 | 94.68% |
| Caco-2 | - | 0.7265 | 72.65% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Nucleus | 0.7069 | 70.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8425 | 84.25% |
| OATP1B3 inhibitior | + | 0.9309 | 93.09% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6614 | 66.14% |
| BSEP inhibitior | + | 0.9847 | 98.47% |
| P-glycoprotein inhibitior | + | 0.6802 | 68.02% |
| P-glycoprotein substrate | - | 0.6079 | 60.79% |
| CYP3A4 substrate | + | 0.6641 | 66.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8844 | 88.44% |
| CYP3A4 inhibition | - | 0.5216 | 52.16% |
| CYP2C9 inhibition | - | 0.7660 | 76.60% |
| CYP2C19 inhibition | - | 0.6611 | 66.11% |
| CYP2D6 inhibition | - | 0.9104 | 91.04% |
| CYP1A2 inhibition | - | 0.6142 | 61.42% |
| CYP2C8 inhibition | + | 0.5342 | 53.42% |
| CYP inhibitory promiscuity | - | 0.8266 | 82.66% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4979 | 49.79% |
| Eye corrosion | - | 0.9865 | 98.65% |
| Eye irritation | - | 0.9592 | 95.92% |
| Skin irritation | - | 0.7138 | 71.38% |
| Skin corrosion | - | 0.9282 | 92.82% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7910 | 79.10% |
| Micronuclear | - | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5645 | 56.45% |
| skin sensitisation | - | 0.8250 | 82.50% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6210 | 62.10% |
| Acute Oral Toxicity (c) | III | 0.5794 | 57.94% |
| Estrogen receptor binding | + | 0.6557 | 65.57% |
| Androgen receptor binding | + | 0.6790 | 67.90% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6436 | 64.36% |
| Aromatase binding | + | 0.6195 | 61.95% |
| PPAR gamma | - | 0.5491 | 54.91% |
| Honey bee toxicity | - | 0.8042 | 80.42% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9722 | 97.22% |
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 | 95.99% | 95.92% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.69% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.71% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.76% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.60% | 86.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.39% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.74% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.87% | 96.09% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.86% | 87.67% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.79% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.13% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.12% | 94.80% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.89% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.76% | 91.19% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.18% | 96.90% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.11% | 90.08% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.27% | 93.03% |
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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| PubChem | 139584003 |
| LOTUS | LTS0178684 |
| wikiData | Q77278404 |