14-Acetyl-13,13-dimethyl-4,16-diazapentacyclo[12.2.1.19,12.02,11.05,10]octadeca-2,5,7,9-tetraene-15,17-dione
| Internal ID | e9b323f8-12f9-4605-b61b-c4de4b903176 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 14-acetyl-13,13-dimethyl-4,16-diazapentacyclo[12.2.1.19,12.02,11.05,10]octadeca-2,5,7,9-tetraene-15,17-dione |
| SMILES (Canonical) | CC(=O)C12C(=O)C(C3=CNC4=CC=CC5=C4C3C(C5)C1(C)C)NC2=O |
| SMILES (Isomeric) | CC(=O)C12C(=O)C(C3=CNC4=CC=CC5=C4C3C(C5)C1(C)C)NC2=O |
| InChI | InChI=1S/C20H20N2O3/c1-9(23)20-17(24)16(22-18(20)25)11-8-21-13-6-4-5-10-7-12(19(20,2)3)15(11)14(10)13/h4-6,8,12,15-16,21H,7H2,1-3H3,(H,22,25) |
| InChI Key | NXZRXKFLZZAYRA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H20N2O3 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.14739250 g/mol |
| Topological Polar Surface Area (TPSA) | 75.30 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 14-Acetyl-13,13-dimethyl-4,16-diazapentacyclo[12.2.1.19,12.02,11.05,10]octadeca-2,5,7,9-tetraene-15,17-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5e5bcd20-8010-11ee-9172-4125cad2b5c5.jpg "2D Structure of 14-Acetyl-13,13-dimethyl-4,16-diazapentacyclo[12.2.1.19,12.02,11.05,10]octadeca-2,5,7,9-tetraene-15,17-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9866 | 98.66% |
| Caco-2 | - | 0.6567 | 65.67% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6860 | 68.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8909 | 89.09% |
| OATP1B3 inhibitior | + | 0.9469 | 94.69% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6614 | 66.14% |
| P-glycoprotein inhibitior | - | 0.8250 | 82.50% |
| P-glycoprotein substrate | - | 0.5375 | 53.75% |
| CYP3A4 substrate | + | 0.6415 | 64.15% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.7464 | 74.64% |
| CYP3A4 inhibition | - | 0.6763 | 67.63% |
| CYP2C9 inhibition | + | 0.7200 | 72.00% |
| CYP2C19 inhibition | + | 0.6071 | 60.71% |
| CYP2D6 inhibition | - | 0.7965 | 79.65% |
| CYP1A2 inhibition | + | 0.6472 | 64.72% |
| CYP2C8 inhibition | - | 0.6530 | 65.30% |
| CYP inhibitory promiscuity | + | 0.9331 | 93.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4782 | 47.82% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9966 | 99.66% |
| Skin irritation | - | 0.7979 | 79.79% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7759 | 77.59% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8470 | 84.70% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.5607 | 56.07% |
| Acute Oral Toxicity (c) | III | 0.4992 | 49.92% |
| Estrogen receptor binding | + | 0.7897 | 78.97% |
| Androgen receptor binding | + | 0.7399 | 73.99% |
| Thyroid receptor binding | - | 0.5621 | 56.21% |
| Glucocorticoid receptor binding | + | 0.6615 | 66.15% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6875 | 68.75% |
| Honey bee toxicity | - | 0.8541 | 85.41% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9304 | 93.04% |
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 | 97.92% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.31% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.64% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.14% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 90.68% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.46% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.91% | 97.25% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.09% | 88.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.01% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.40% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.34% | 86.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 86.42% | 96.39% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.99% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.52% | 89.05% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.96% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.60% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.52% | 94.75% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.53% | 92.97% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163014105 |
| LOTUS | LTS0009400 |
| wikiData | Q104180139 |