14-Acetyl-mutilin
| Internal ID | d1e78393-d4ce-4ba8-bb8d-fa4961c700eb |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Mutilin derivatives > Pleuromutilin and derivatives |
| IUPAC Name | (4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O4/c1-7-20(5)12-17(26-15(4)23)21(6)13(2)8-10-22(14(3)19(20)25)11-9-16(24)18(21)22/h7,13-14,17-19,25H,1,8-12H2,2-6H3 |
| InChI Key | KUBKXMIPSJEXGM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | + | 0.5445 | 54.45% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8189 | 81.89% |
| OATP2B1 inhibitior | - | 0.8625 | 86.25% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | + | 0.8292 | 82.92% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.8017 | 80.17% |
| P-glycoprotein inhibitior | - | 0.7280 | 72.80% |
| P-glycoprotein substrate | - | 0.8344 | 83.44% |
| CYP3A4 substrate | + | 0.6323 | 63.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8412 | 84.12% |
| CYP3A4 inhibition | - | 0.7210 | 72.10% |
| CYP2C9 inhibition | - | 0.9148 | 91.48% |
| CYP2C19 inhibition | - | 0.8966 | 89.66% |
| CYP2D6 inhibition | - | 0.9663 | 96.63% |
| CYP1A2 inhibition | - | 0.7144 | 71.44% |
| CYP2C8 inhibition | - | 0.6833 | 68.33% |
| CYP inhibitory promiscuity | - | 0.9772 | 97.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6578 | 65.78% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9337 | 93.37% |
| Skin irritation | + | 0.6655 | 66.55% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.7192 | 71.92% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6633 | 66.33% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.6111 | 61.11% |
| skin sensitisation | - | 0.7723 | 77.23% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.5870 | 58.70% |
| Acute Oral Toxicity (c) | III | 0.5552 | 55.52% |
| Estrogen receptor binding | + | 0.8635 | 86.35% |
| Androgen receptor binding | + | 0.6217 | 62.17% |
| Thyroid receptor binding | + | 0.5826 | 58.26% |
| Glucocorticoid receptor binding | + | 0.7967 | 79.67% |
| Aromatase binding | + | 0.6666 | 66.66% |
| PPAR gamma | - | 0.5501 | 55.01% |
| Honey bee toxicity | - | 0.6990 | 69.90% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.13% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.14% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.62% | 92.94% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 89.47% | 97.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.15% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.97% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.54% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.81% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.72% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.62% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.17% | 91.49% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.67% | 93.03% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.25% | 93.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.93% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.49% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.64% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.03% | 89.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.33% | 91.24% |
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 | 72279315 |
| LOTUS | LTS0113158 |
| wikiData | Q77500867 |