(4,13-Dimethyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-8-yl) acetate
| Internal ID | 3118c512-1476-4d26-bf85-2ade9d5a710c |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4,13-dimethyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-8-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H27NO3/c1-13-10-15-12-17(23-14(2)21)16-6-4-8-20(3)9-5-7-19(15,16)18(22)11-13/h6,11,15,17H,4-5,7-10,12H2,1-3H3 |
| InChI Key | LNHSQQAPPKUUCZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H27NO3 |
| Molecular Weight | 317.40 g/mol |
| Exact Mass | 317.19909372 g/mol |
| Topological Polar Surface Area (TPSA) | 46.60 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (4,13-Dimethyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-8-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/413-dimethyl-2-oxo-13-azatricyclo770016hexadeca-39-dien-8-yl-acetate.jpg "2D Structure of (4,13-Dimethyl-2-oxo-13-azatricyclo[7.7.0.01,6]hexadeca-3,9-dien-8-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9584 | 95.84% |
| Caco-2 | + | 0.7281 | 72.81% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5591 | 55.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9088 | 90.88% |
| OATP1B3 inhibitior | + | 0.9541 | 95.41% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5880 | 58.80% |
| P-glycoprotein inhibitior | - | 0.6205 | 62.05% |
| P-glycoprotein substrate | - | 0.5324 | 53.24% |
| CYP3A4 substrate | + | 0.6472 | 64.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8172 | 81.72% |
| CYP3A4 inhibition | - | 0.8320 | 83.20% |
| CYP2C9 inhibition | - | 0.9058 | 90.58% |
| CYP2C19 inhibition | - | 0.8899 | 88.99% |
| CYP2D6 inhibition | - | 0.8442 | 84.42% |
| CYP1A2 inhibition | - | 0.8208 | 82.08% |
| CYP2C8 inhibition | - | 0.8403 | 84.03% |
| CYP inhibitory promiscuity | - | 0.9571 | 95.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5183 | 51.83% |
| Eye corrosion | - | 0.9807 | 98.07% |
| Eye irritation | - | 0.9676 | 96.76% |
| Skin irritation | - | 0.7093 | 70.93% |
| Skin corrosion | - | 0.8873 | 88.73% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4614 | 46.14% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6177 | 61.77% |
| skin sensitisation | - | 0.7991 | 79.91% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.8821 | 88.21% |
| Acute Oral Toxicity (c) | III | 0.6424 | 64.24% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | + | 0.5882 | 58.82% |
| Thyroid receptor binding | + | 0.5593 | 55.93% |
| Glucocorticoid receptor binding | + | 0.5967 | 59.67% |
| Aromatase binding | - | 0.6975 | 69.75% |
| PPAR gamma | - | 0.6925 | 69.25% |
| Honey bee toxicity | - | 0.7976 | 79.76% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8177 | 81.77% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.46% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.12% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.80% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.80% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.72% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.39% | 91.11% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.50% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.46% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.20% | 99.23% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.75% | 91.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.61% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.55% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.59% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 84.17% | 93.40% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 82.10% | 91.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.34% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.74% | 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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| There are no matching plants. |
| PubChem | 162866531 |
| LOTUS | LTS0182979 |
| wikiData | Q105154347 |