(15-Methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate
| Internal ID | 7f3f504f-628a-47ae-aacf-e1f4730fd148 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (15-methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate |
| SMILES (Canonical) | CC1CC23C4CCCN2CCCC3C(CC4C1=O)OC(=O)C |
| SMILES (Isomeric) | CC1CC23C4CCCN2CCCC3C(CC4C1=O)OC(=O)C |
| InChI | InChI=1S/C18H27NO3/c1-11-10-18-14-5-3-7-19(18)8-4-6-15(18)16(22-12(2)20)9-13(14)17(11)21/h11,13-16H,3-10H2,1-2H3 |
| InChI Key | RQBRFYQTEDRMAQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H27NO3 |
| Molecular Weight | 305.40 g/mol |
| Exact Mass | 305.19909372 g/mol |
| Topological Polar Surface Area (TPSA) | 46.60 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (15-Methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/15-methyl-14-oxo-6-azatetracyclo8600160213hexadecan-11-yl-acetate.jpg "2D Structure of (15-Methyl-14-oxo-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9249 | 92.49% |
| Caco-2 | + | 0.7936 | 79.36% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6944 | 69.44% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.9157 | 91.57% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6662 | 66.62% |
| P-glycoprotein inhibitior | - | 0.7862 | 78.62% |
| P-glycoprotein substrate | - | 0.7870 | 78.70% |
| CYP3A4 substrate | + | 0.6479 | 64.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3546 | 35.46% |
| CYP3A4 inhibition | - | 0.5680 | 56.80% |
| CYP2C9 inhibition | - | 0.9051 | 90.51% |
| CYP2C19 inhibition | - | 0.8843 | 88.43% |
| CYP2D6 inhibition | - | 0.7525 | 75.25% |
| CYP1A2 inhibition | - | 0.8703 | 87.03% |
| CYP2C8 inhibition | - | 0.7051 | 70.51% |
| CYP inhibitory promiscuity | - | 0.9370 | 93.70% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5535 | 55.35% |
| Eye corrosion | - | 0.9866 | 98.66% |
| Eye irritation | - | 0.9324 | 93.24% |
| Skin irritation | - | 0.7399 | 73.99% |
| Skin corrosion | - | 0.9119 | 91.19% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4336 | 43.36% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | - | 0.8408 | 84.08% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6404 | 64.04% |
| Acute Oral Toxicity (c) | III | 0.7272 | 72.72% |
| Estrogen receptor binding | + | 0.6398 | 63.98% |
| Androgen receptor binding | + | 0.6233 | 62.33% |
| Thyroid receptor binding | + | 0.5648 | 56.48% |
| Glucocorticoid receptor binding | + | 0.6742 | 67.42% |
| Aromatase binding | - | 0.6773 | 67.73% |
| PPAR gamma | - | 0.6579 | 65.79% |
| Honey bee toxicity | - | 0.8392 | 83.92% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.3990 | 39.90% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.62% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.94% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.11% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.99% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.62% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.50% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.85% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.92% | 86.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.63% | 92.94% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.42% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.84% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.76% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.75% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.50% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.46% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.16% | 99.23% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.69% | 99.18% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.07% | 95.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73808460 |
| LOTUS | LTS0010716 |
| wikiData | Q105243219 |