7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione
| Internal ID | 6db2390b-76dd-45e7-9949-e8c646ccdd0d |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues > Epothilones and analogues |
| IUPAC Name | 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H41NO6S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)33-23(30)13-21(29)26(5,6)25(32)17(3)24(15)31/h11,14-15,17,20-22,24,29,31H,8-10,12-13H2,1-7H3 |
| InChI Key | QXRSDHAAWVKZLJ-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C27H41NO6S |
| Molecular Weight | 507.70 g/mol |
| Exact Mass | 507.26545920 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.48 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| Patupilone; (-)-Epothilone B; Epo B |
| 7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione |
| FT-0667917 |
![2D Structure of 7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d5bd7950-861c-11ee-a5b9-b5e8e0daeb64.jpg "2D Structure of 7,11-Dihydroxy-8,8,10,12,16-pentamethyl-3-[1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-4,17-dioxabicyclo[14.1.0]heptadecane-5,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9542 | 95.42% |
| Caco-2 | - | 0.7094 | 70.94% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Nucleus | 0.8279 | 82.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8596 | 85.96% |
| OATP1B3 inhibitior | + | 0.9183 | 91.83% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9790 | 97.90% |
| P-glycoprotein inhibitior | + | 0.6720 | 67.20% |
| P-glycoprotein substrate | - | 0.8722 | 87.22% |
| CYP3A4 substrate | + | 0.6948 | 69.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.7163 | 71.63% |
| CYP2C9 inhibition | - | 0.7468 | 74.68% |
| CYP2C19 inhibition | - | 0.6114 | 61.14% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | + | 0.5065 | 50.65% |
| CYP2C8 inhibition | + | 0.5714 | 57.14% |
| CYP inhibitory promiscuity | - | 0.8841 | 88.41% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4898 | 48.98% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | - | 0.9384 | 93.84% |
| Skin irritation | - | 0.6963 | 69.63% |
| Skin corrosion | - | 0.9100 | 91.00% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4234 | 42.34% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | - | 0.5709 | 57.09% |
| skin sensitisation | - | 0.7952 | 79.52% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6821 | 68.21% |
| Acute Oral Toxicity (c) | III | 0.5061 | 50.61% |
| Estrogen receptor binding | + | 0.6729 | 67.29% |
| Androgen receptor binding | + | 0.6626 | 66.26% |
| Thyroid receptor binding | + | 0.5209 | 52.09% |
| Glucocorticoid receptor binding | + | 0.7124 | 71.24% |
| Aromatase binding | + | 0.7471 | 74.71% |
| PPAR gamma | + | 0.6502 | 65.02% |
| Honey bee toxicity | - | 0.7607 | 76.07% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9854 | 98.54% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.18% | 99.23% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 93.39% | 95.92% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.22% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.08% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.84% | 85.14% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.95% | 87.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.45% | 91.11% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.38% | 86.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.39% | 89.63% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 86.14% | 97.53% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.04% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.00% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.88% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.98% | 96.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.53% | 91.19% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 82.73% | 96.39% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.58% | 96.90% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.07% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.86% | 94.00% |
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 | 4456137 |
| LOTUS | LTS0195218 |
| wikiData | Q105229848 |