[3-Acetyloxy-1-(8-methyl-2-oxa-6-azatricyclo[5.3.0.01,3]deca-6,8-dien-10-ylidene)butan-2-yl] 2-methylpropanoate
| Internal ID | 83507dec-a582-4712-85bb-5bd38d4ccec8 |
| Taxonomy | Organoheterocyclic compounds > Oxazepines > 1,4-oxazepines |
| IUPAC Name | [3-acetyloxy-1-(8-methyl-2-oxa-6-azatricyclo[5.3.0.01,3]deca-6,8-dien-10-ylidene)butan-2-yl] 2-methylpropanoate |
| SMILES (Canonical) | CC1=CC(=CC(C(C)OC(=O)C)OC(=O)C(C)C)C23C1=NCCC2O3 |
| SMILES (Isomeric) | CC1=CC(=CC(C(C)OC(=O)C)OC(=O)C(C)C)C23C1=NCCC2O3 |
| InChI | InChI=1S/C19H25NO5/c1-10(2)18(22)24-15(12(4)23-13(5)21)9-14-8-11(3)17-19(14)16(25-19)6-7-20-17/h8-10,12,15-16H,6-7H2,1-5H3 |
| InChI Key | MRUZXUQKRAPYFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25NO5 |
| Molecular Weight | 347.40 g/mol |
| Exact Mass | 347.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 77.50 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.37 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [3-Acetyloxy-1-(8-methyl-2-oxa-6-azatricyclo[5.3.0.01,3]deca-6,8-dien-10-ylidene)butan-2-yl] 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/881a79d0-7f0c-11ee-a7ff-47317566a06f.jpg "2D Structure of [3-Acetyloxy-1-(8-methyl-2-oxa-6-azatricyclo[5.3.0.01,3]deca-6,8-dien-10-ylidene)butan-2-yl] 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8998 | 89.98% |
| Caco-2 | + | 0.5231 | 52.31% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7327 | 73.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9081 | 90.81% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.6176 | 61.76% |
| P-glycoprotein inhibitior | - | 0.4803 | 48.03% |
| P-glycoprotein substrate | - | 0.6172 | 61.72% |
| CYP3A4 substrate | + | 0.6460 | 64.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8751 | 87.51% |
| CYP3A4 inhibition | - | 0.7079 | 70.79% |
| CYP2C9 inhibition | - | 0.7455 | 74.55% |
| CYP2C19 inhibition | - | 0.7470 | 74.70% |
| CYP2D6 inhibition | - | 0.8886 | 88.86% |
| CYP1A2 inhibition | - | 0.6467 | 64.67% |
| CYP2C8 inhibition | - | 0.6764 | 67.64% |
| CYP inhibitory promiscuity | - | 0.7696 | 76.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5854 | 58.54% |
| Eye corrosion | - | 0.9734 | 97.34% |
| Eye irritation | - | 0.9203 | 92.03% |
| Skin irritation | - | 0.7344 | 73.44% |
| Skin corrosion | - | 0.8896 | 88.96% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4717 | 47.17% |
| Micronuclear | - | 0.5200 | 52.00% |
| Hepatotoxicity | + | 0.5743 | 57.43% |
| skin sensitisation | - | 0.7382 | 73.82% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.6472 | 64.72% |
| Acute Oral Toxicity (c) | III | 0.6076 | 60.76% |
| Estrogen receptor binding | + | 0.7240 | 72.40% |
| Androgen receptor binding | + | 0.6096 | 60.96% |
| Thyroid receptor binding | + | 0.6712 | 67.12% |
| Glucocorticoid receptor binding | + | 0.6076 | 60.76% |
| Aromatase binding | - | 0.6425 | 64.25% |
| PPAR gamma | + | 0.5756 | 57.56% |
| Honey bee toxicity | - | 0.7310 | 73.10% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | - | 0.6690 | 66.90% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.42% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.52% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.39% | 85.14% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.97% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.19% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.08% | 94.73% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.21% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.17% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.10% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.67% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.53% | 90.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.63% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.33% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.45% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.30% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.16% | 95.89% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.87% | 88.56% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 80.82% | 92.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.43% | 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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| There are no matching plants. |
| PubChem | 196924 |
| LOTUS | LTS0252874 |
| wikiData | Q104172015 |