5,14-Dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-ene-10,16-dione
| Internal ID | f0499227-9945-4400-bb83-6fb84aaa29b2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 5,14-dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-ene-10,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H23NO2/c1-10-5-12-7-14(19)16-13-3-4-18(2)9-11(13)8-17(12,16)15(20)6-10/h6,11-13,16H,3-5,7-9H2,1-2H3 |
| InChI Key | ACOOBFFCOFTQCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23NO2 |
| Molecular Weight | 273.37 g/mol |
| Exact Mass | 273.172878976 g/mol |
| Topological Polar Surface Area (TPSA) | 37.40 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,14-Dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-ene-10,16-dione](https://plantaedb.com/storage/docs/compounds/2023/11/514-dimethyl-5-azatetracyclo7700112038hexadec-14-ene-1016-dione.jpg "2D Structure of 5,14-Dimethyl-5-azatetracyclo[7.7.0.01,12.03,8]hexadec-14-ene-10,16-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9647 | 96.47% |
| Caco-2 | + | 0.9065 | 90.65% |
| Blood Brain Barrier | + | 0.8830 | 88.30% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4776 | 47.76% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9342 | 93.42% |
| OATP1B3 inhibitior | + | 0.9574 | 95.74% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.8002 | 80.02% |
| P-glycoprotein inhibitior | - | 0.8631 | 86.31% |
| P-glycoprotein substrate | - | 0.5101 | 51.01% |
| CYP3A4 substrate | + | 0.6293 | 62.93% |
| CYP2C9 substrate | - | 0.8165 | 81.65% |
| CYP2D6 substrate | - | 0.7577 | 75.77% |
| CYP3A4 inhibition | - | 0.8254 | 82.54% |
| CYP2C9 inhibition | - | 0.9101 | 91.01% |
| CYP2C19 inhibition | - | 0.9175 | 91.75% |
| CYP2D6 inhibition | - | 0.7607 | 76.07% |
| CYP1A2 inhibition | - | 0.8983 | 89.83% |
| CYP2C8 inhibition | - | 0.9109 | 91.09% |
| CYP inhibitory promiscuity | - | 0.9339 | 93.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5985 | 59.85% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9640 | 96.40% |
| Skin irritation | - | 0.6852 | 68.52% |
| Skin corrosion | - | 0.8116 | 81.16% |
| Ames mutagenesis | - | 0.7236 | 72.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4831 | 48.31% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | - | 0.7761 | 77.61% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6072 | 60.72% |
| Acute Oral Toxicity (c) | III | 0.7057 | 70.57% |
| Estrogen receptor binding | + | 0.6405 | 64.05% |
| Androgen receptor binding | + | 0.7783 | 77.83% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6422 | 64.22% |
| Aromatase binding | - | 0.6965 | 69.65% |
| PPAR gamma | - | 0.6219 | 62.19% |
| Honey bee toxicity | - | 0.8503 | 85.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.5053 | 50.53% |
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 | 95.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.10% | 98.95% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 92.05% | 94.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.06% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.49% | 93.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.51% | 93.04% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.89% | 93.03% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.44% | 93.40% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.31% | 93.99% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.18% | 86.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.24% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.13% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.82% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.58% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.57% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.33% | 97.25% |
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 | 78178091 |
| LOTUS | LTS0022243 |
| wikiData | Q104909215 |