(3,17,17-Trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate
| Internal ID | 7a0e72fa-059f-4f69-bb9e-cd75d1d30275 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (3,17,17-trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H31NO3/c1-13-6-7-16-8-9-18-20(22(16,4)5)19(23-21(18)25)12-14(2)11-17(10-13)26-15(3)24/h11,16-17,19H,1,6-10,12H2,2-5H3,(H,23,25) |
| InChI Key | XUQXKZLEWMASSE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H31NO3 |
| Molecular Weight | 357.50 g/mol |
| Exact Mass | 357.23039385 g/mol |
| Topological Polar Surface Area (TPSA) | 55.40 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.23 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3,17,17-Trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f9974080-8613-11ee-95a8-352bbe0483c7.jpg "2D Structure of (3,17,17-Trimethyl-7-methylidene-14-oxo-15-azatricyclo[8.5.2.013,16]heptadeca-3,13(16)-dien-5-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.4929 | 49.29% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7076 | 70.76% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8582 | 85.82% |
| OATP1B3 inhibitior | + | 0.9049 | 90.49% |
| MATE1 inhibitior | - | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7657 | 76.57% |
| P-glycoprotein inhibitior | - | 0.6169 | 61.69% |
| P-glycoprotein substrate | - | 0.6297 | 62.97% |
| CYP3A4 substrate | + | 0.6515 | 65.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9019 | 90.19% |
| CYP3A4 inhibition | - | 0.9047 | 90.47% |
| CYP2C9 inhibition | - | 0.6428 | 64.28% |
| CYP2C19 inhibition | - | 0.5787 | 57.87% |
| CYP2D6 inhibition | - | 0.9113 | 91.13% |
| CYP1A2 inhibition | - | 0.8092 | 80.92% |
| CYP2C8 inhibition | - | 0.6936 | 69.36% |
| CYP inhibitory promiscuity | + | 0.5064 | 50.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5714 | 57.14% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9331 | 93.31% |
| Skin irritation | - | 0.7171 | 71.71% |
| Skin corrosion | - | 0.9159 | 91.59% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3982 | 39.82% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.6367 | 63.67% |
| skin sensitisation | - | 0.8055 | 80.55% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6300 | 63.00% |
| Acute Oral Toxicity (c) | III | 0.5929 | 59.29% |
| Estrogen receptor binding | - | 0.5064 | 50.64% |
| Androgen receptor binding | - | 0.5545 | 55.45% |
| Thyroid receptor binding | - | 0.6324 | 63.24% |
| Glucocorticoid receptor binding | + | 0.7548 | 75.48% |
| Aromatase binding | + | 0.6035 | 60.35% |
| PPAR gamma | + | 0.6479 | 64.79% |
| Honey bee toxicity | - | 0.6827 | 68.27% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.51% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.88% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.39% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.39% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.22% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.21% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.45% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.50% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.66% | 91.19% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.37% | 94.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.33% | 90.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.53% | 90.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.56% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.41% | 93.04% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.04% | 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 | 162997695 |
| LOTUS | LTS0134264 |
| wikiData | Q105342533 |