Methyl 12-ethenyl-9-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,10.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate
| Internal ID | bcacc4d9-2200-4390-b51b-9eaffa180d86 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | methyl 12-ethenyl-9-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,10.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate |
| SMILES (Canonical) | COC(=O)C12CC3(C4C(O4)CN5C3C1(CC5)C6=CC=CC=C6NC2=O)C=C |
| SMILES (Isomeric) | COC(=O)C12CC3(C4C(O4)CN5C3C1(CC5)C6=CC=CC=C6NC2=O)C=C |
| InChI | InChI=1S/C21H22N2O4/c1-3-19-11-21(18(25)26-2)17(24)22-13-7-5-4-6-12(13)20(21)8-9-23(16(19)20)10-14-15(19)27-14/h3-7,14-16H,1,8-11H2,2H3,(H,22,24) |
| InChI Key | DCMOLHMBIURVGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22N2O4 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.15795719 g/mol |
| Topological Polar Surface Area (TPSA) | 71.20 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.47 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of Methyl 12-ethenyl-9-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,10.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/48bdee70-85a0-11ee-9729-2128ccc92037.jpg "2D Structure of Methyl 12-ethenyl-9-oxo-14-oxa-8,17-diazahexacyclo[10.7.1.01,10.02,7.013,15.017,20]icosa-2,4,6-triene-10-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8554 | 85.54% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5523 | 55.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9182 | 91.82% |
| OATP1B3 inhibitior | + | 0.9288 | 92.88% |
| MATE1 inhibitior | - | 0.8209 | 82.09% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.4909 | 49.09% |
| P-glycoprotein inhibitior | - | 0.7602 | 76.02% |
| P-glycoprotein substrate | + | 0.5208 | 52.08% |
| CYP3A4 substrate | + | 0.6708 | 67.08% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3497 | 34.97% |
| CYP3A4 inhibition | + | 0.5321 | 53.21% |
| CYP2C9 inhibition | - | 0.6248 | 62.48% |
| CYP2C19 inhibition | - | 0.6625 | 66.25% |
| CYP2D6 inhibition | - | 0.8446 | 84.46% |
| CYP1A2 inhibition | - | 0.7493 | 74.93% |
| CYP2C8 inhibition | - | 0.6173 | 61.73% |
| CYP inhibitory promiscuity | - | 0.8115 | 81.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5207 | 52.07% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9943 | 99.43% |
| Skin irritation | - | 0.7835 | 78.35% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7953 | 79.53% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6666 | 66.66% |
| skin sensitisation | - | 0.8525 | 85.25% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6464 | 64.64% |
| Acute Oral Toxicity (c) | III | 0.5383 | 53.83% |
| Estrogen receptor binding | + | 0.7041 | 70.41% |
| Androgen receptor binding | + | 0.7738 | 77.38% |
| Thyroid receptor binding | + | 0.5188 | 51.88% |
| Glucocorticoid receptor binding | + | 0.6605 | 66.05% |
| Aromatase binding | + | 0.6334 | 63.34% |
| PPAR gamma | + | 0.5804 | 58.04% |
| Honey bee toxicity | - | 0.8736 | 87.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9294 | 92.94% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.43% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.78% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.16% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.61% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 93.32% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.37% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.45% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.19% | 94.08% |
| CHEMBL5028 | O14672 | ADAM10 | 87.37% | 97.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.40% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.68% | 90.71% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.60% | 97.93% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.55% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162863543 |
| LOTUS | LTS0260603 |
| wikiData | Q104975596 |