10,11-didehyroepothilone D
| Internal ID | 271a9035-e250-485c-9b9d-f75e4f506072 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolides and analogues |
| IUPAC Name | (4S,7R,8S,9S,11E,13Z,16S)-4,8-dihydroxy-5,5,7,9,13-pentamethyl-16-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadeca-11,13-diene-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H39NO5S/c1-16-9-8-10-17(2)25(31)19(4)26(32)27(6,7)23(29)14-24(30)33-22(12-11-16)18(3)13-21-15-34-20(5)28-21/h8-9,11,13,15,17,19,22-23,25,29,31H,10,12,14H2,1-7H3/b9-8+,16-11-,18-13+/t17-,19+,22-,23-,25-/m0/s1 |
| InChI Key | AEAGZTSEFUFUKN-IVTUIJOQSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C27H39NO5S |
| Molecular Weight | 489.70 g/mol |
| Exact Mass | 489.25489452 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| 10,11-didehyroepothilone D |
| CHEMBL453818 |
| SCHEMBL10094894 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9674 | 96.74% |
| Caco-2 | - | 0.7030 | 70.30% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Nucleus | 0.7521 | 75.21% |
| OATP2B1 inhibitior | - | 0.7208 | 72.08% |
| OATP1B1 inhibitior | + | 0.8562 | 85.62% |
| OATP1B3 inhibitior | + | 0.9161 | 91.61% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9930 | 99.30% |
| P-glycoprotein inhibitior | + | 0.7421 | 74.21% |
| P-glycoprotein substrate | - | 0.5659 | 56.59% |
| CYP3A4 substrate | + | 0.6659 | 66.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8834 | 88.34% |
| CYP3A4 inhibition | - | 0.9276 | 92.76% |
| CYP2C9 inhibition | - | 0.7278 | 72.78% |
| CYP2C19 inhibition | - | 0.6282 | 62.82% |
| CYP2D6 inhibition | - | 0.9156 | 91.56% |
| CYP1A2 inhibition | - | 0.6711 | 67.11% |
| CYP2C8 inhibition | + | 0.5085 | 50.85% |
| CYP inhibitory promiscuity | - | 0.8839 | 88.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5123 | 51.23% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.9499 | 94.99% |
| Skin irritation | - | 0.7163 | 71.63% |
| Skin corrosion | - | 0.9129 | 91.29% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8336 | 83.36% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5842 | 58.42% |
| skin sensitisation | - | 0.7526 | 75.26% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6700 | 67.00% |
| Acute Oral Toxicity (c) | III | 0.5273 | 52.73% |
| Estrogen receptor binding | + | 0.6329 | 63.29% |
| Androgen receptor binding | + | 0.5924 | 59.24% |
| Thyroid receptor binding | + | 0.5881 | 58.81% |
| Glucocorticoid receptor binding | + | 0.7062 | 70.62% |
| Aromatase binding | + | 0.5601 | 56.01% |
| PPAR gamma | + | 0.6009 | 60.09% |
| Honey bee toxicity | - | 0.7869 | 78.69% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9723 | 97.23% |
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 | 94.58% | 99.23% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 92.68% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.21% | 98.95% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 90.57% | 95.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.70% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.14% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.03% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.93% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.97% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.77% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.64% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.06% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.62% | 96.39% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.61% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.33% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.24% | 96.90% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.55% | 91.19% |
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 | 10278051 |
| LOTUS | LTS0275790 |
| wikiData | Q104909919 |