Methyl 8-acetyloxy-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,4-diene-4-carboxylate
| Internal ID | 61abb25a-0a77-4374-a0a7-f6be44ba1c3d |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | methyl 8-acetyloxy-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,4-diene-4-carboxylate |
| SMILES (Canonical) | CC(=O)OC1CC2C=C(C=C3C24C1CCCN3CCC4)C(=O)OC |
| SMILES (Isomeric) | CC(=O)OC1CC2C=C(C=C3C24C1CCCN3CCC4)C(=O)OC |
| InChI | InChI=1S/C19H25NO4/c1-12(21)24-16-11-14-9-13(18(22)23-2)10-17-19(14)6-4-8-20(17)7-3-5-15(16)19/h9-10,14-16H,3-8,11H2,1-2H3 |
| InChI Key | UFOZGBPERPDMNF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H25NO4 |
| Molecular Weight | 331.40 g/mol |
| Exact Mass | 331.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 8-acetyloxy-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,4-diene-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-8-acetyloxy-13-azatetracyclo7700160213hexadeca-24-diene-4-carboxylate.jpg "2D Structure of Methyl 8-acetyloxy-13-azatetracyclo[7.7.0.01,6.02,13]hexadeca-2,4-diene-4-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9150 | 91.50% |
| Caco-2 | + | 0.7748 | 77.48% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6910 | 69.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8863 | 88.63% |
| OATP1B3 inhibitior | + | 0.9494 | 94.94% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.7439 | 74.39% |
| P-glycoprotein inhibitior | - | 0.7836 | 78.36% |
| P-glycoprotein substrate | + | 0.5718 | 57.18% |
| CYP3A4 substrate | + | 0.6874 | 68.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8254 | 82.54% |
| CYP3A4 inhibition | - | 0.7340 | 73.40% |
| CYP2C9 inhibition | - | 0.8140 | 81.40% |
| CYP2C19 inhibition | - | 0.8754 | 87.54% |
| CYP2D6 inhibition | - | 0.8168 | 81.68% |
| CYP1A2 inhibition | - | 0.8580 | 85.80% |
| CYP2C8 inhibition | - | 0.7174 | 71.74% |
| CYP inhibitory promiscuity | - | 0.8462 | 84.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5532 | 55.32% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9614 | 96.14% |
| Skin irritation | - | 0.7558 | 75.58% |
| Skin corrosion | - | 0.9217 | 92.17% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8464 | 84.64% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8254 | 82.54% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7587 | 75.87% |
| Acute Oral Toxicity (c) | III | 0.6439 | 64.39% |
| Estrogen receptor binding | + | 0.5650 | 56.50% |
| Androgen receptor binding | + | 0.5824 | 58.24% |
| Thyroid receptor binding | - | 0.5502 | 55.02% |
| Glucocorticoid receptor binding | + | 0.5616 | 56.16% |
| Aromatase binding | - | 0.6564 | 65.64% |
| PPAR gamma | - | 0.5911 | 59.11% |
| Honey bee toxicity | - | 0.8279 | 82.79% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6691 | 66.91% |
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 | 97.65% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.88% | 91.11% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 94.38% | 95.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.54% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 91.82% | 89.76% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.01% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.77% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.32% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 85.54% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.24% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.85% | 91.19% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 84.63% | 98.99% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.62% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.65% | 97.09% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.89% | 95.58% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.20% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.09% | 86.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.09% | 90.24% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 81.70% | 91.65% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.55% | 95.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.37% | 94.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.29% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.60% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.51% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162882423 |
| LOTUS | LTS0167068 |
| wikiData | Q105272014 |