1-Ethyl-16-hydroxy-6-(5-hydroxy-6-methyloxan-2-yl)oxy-3,5,15-trimethyl-17-oxa-13-azatetracyclo[9.5.1.04,12.07,12]heptadeca-2,7,10,15-tetraene-9,14-dione
| Internal ID | b6ee082a-4d27-487f-8fcd-b813c5541ec0 |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | 1-ethyl-16-hydroxy-6-(5-hydroxy-6-methyloxan-2-yl)oxy-3,5,15-trimethyl-17-oxa-13-azatetracyclo[9.5.1.04,12.07,12]heptadeca-2,7,10,15-tetraene-9,14-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H33NO7/c1-6-25-11-12(2)21-13(3)22(33-20-8-7-18(29)15(5)32-20)17-9-16(28)10-19(34-25)26(17,21)27-24(31)14(4)23(25)30/h9-11,13,15,18,20-22,29-30H,6-8H2,1-5H3,(H,27,31) |
| InChI Key | QPTGEVJZVKQTAR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H33NO7 |
| Molecular Weight | 471.50 g/mol |
| Exact Mass | 471.22570239 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 2.74 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-Ethyl-16-hydroxy-6-(5-hydroxy-6-methyloxan-2-yl)oxy-3,5,15-trimethyl-17-oxa-13-azatetracyclo[9.5.1.04,12.07,12]heptadeca-2,7,10,15-tetraene-9,14-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2a800c70-870b-11ee-9554-dfb6b6f75912.jpg "2D Structure of 1-Ethyl-16-hydroxy-6-(5-hydroxy-6-methyloxan-2-yl)oxy-3,5,15-trimethyl-17-oxa-13-azatetracyclo[9.5.1.04,12.07,12]heptadeca-2,7,10,15-tetraene-9,14-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9264 | 92.64% |
| Caco-2 | - | 0.6271 | 62.71% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5053 | 50.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8479 | 84.79% |
| OATP1B3 inhibitior | + | 0.9315 | 93.15% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8822 | 88.22% |
| BSEP inhibitior | + | 0.8980 | 89.80% |
| P-glycoprotein inhibitior | + | 0.6455 | 64.55% |
| P-glycoprotein substrate | + | 0.7122 | 71.22% |
| CYP3A4 substrate | + | 0.6734 | 67.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | - | 0.9012 | 90.12% |
| CYP2C9 inhibition | - | 0.8537 | 85.37% |
| CYP2C19 inhibition | - | 0.8490 | 84.90% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.8696 | 86.96% |
| CYP2C8 inhibition | + | 0.5738 | 57.38% |
| CYP inhibitory promiscuity | - | 0.6903 | 69.03% |
| UGT catelyzed | - | 0.5638 | 56.38% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.4872 | 48.72% |
| Eye corrosion | - | 0.9874 | 98.74% |
| Eye irritation | - | 0.9530 | 95.30% |
| Skin irritation | - | 0.7147 | 71.47% |
| Skin corrosion | - | 0.9167 | 91.67% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5802 | 58.02% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5801 | 58.01% |
| skin sensitisation | - | 0.8331 | 83.31% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6027 | 60.27% |
| Acute Oral Toxicity (c) | III | 0.5274 | 52.74% |
| Estrogen receptor binding | + | 0.8042 | 80.42% |
| Androgen receptor binding | + | 0.7279 | 72.79% |
| Thyroid receptor binding | + | 0.7062 | 70.62% |
| Glucocorticoid receptor binding | + | 0.8779 | 87.79% |
| Aromatase binding | + | 0.6964 | 69.64% |
| PPAR gamma | + | 0.7837 | 78.37% |
| Honey bee toxicity | - | 0.7939 | 79.39% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4106 | 41.06% |
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 | 97.98% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.40% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.81% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.58% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.71% | 85.14% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.47% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.17% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.36% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.32% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.01% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.92% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.12% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.79% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.45% | 86.33% |
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 | 76179903 |
| LOTUS | LTS0155800 |
| wikiData | Q104196072 |