19-(1-Ethoxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
| Internal ID | ef4cc83d-69a0-42a0-9a79-264f884fc5db |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyridoindoles > Beta carbolines |
| IUPAC Name | 19-(1-ethoxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H21N3O2/c1-3-27-13(2)17-11-23-12-18-16(17)10-20-21-15(8-9-25(20)22(18)26)14-6-4-5-7-19(14)24-21/h4-7,10-13,24H,3,8-9H2,1-2H3 |
| InChI Key | PXNLFQYEEDVRBA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H21N3O2 |
| Molecular Weight | 359.40 g/mol |
| Exact Mass | 359.16337692 g/mol |
| Topological Polar Surface Area (TPSA) | 58.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 19-(1-Ethoxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one](https://plantaedb.com/storage/docs/compounds/2023/11/d71a3140-8396-11ee-8f69-634ffc6f58eb.jpg "2D Structure of 19-(1-Ethoxyethyl)-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6024 | 60.24% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6961 | 69.61% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9425 | 94.25% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | + | 0.5611 | 56.11% |
| BSEP inhibitior | + | 0.9144 | 91.44% |
| P-glycoprotein inhibitior | + | 0.7635 | 76.35% |
| P-glycoprotein substrate | - | 0.6034 | 60.34% |
| CYP3A4 substrate | + | 0.6373 | 63.73% |
| CYP2C9 substrate | - | 0.5943 | 59.43% |
| CYP2D6 substrate | - | 0.8412 | 84.12% |
| CYP3A4 inhibition | + | 0.7667 | 76.67% |
| CYP2C9 inhibition | - | 0.5910 | 59.10% |
| CYP2C19 inhibition | - | 0.6119 | 61.19% |
| CYP2D6 inhibition | + | 0.6533 | 65.33% |
| CYP1A2 inhibition | + | 0.8653 | 86.53% |
| CYP2C8 inhibition | + | 0.4715 | 47.15% |
| CYP inhibitory promiscuity | + | 0.9090 | 90.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6624 | 66.24% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9828 | 98.28% |
| Skin irritation | - | 0.8120 | 81.20% |
| Skin corrosion | - | 0.9519 | 95.19% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5085 | 50.85% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5323 | 53.23% |
| skin sensitisation | - | 0.9109 | 91.09% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6240 | 62.40% |
| Acute Oral Toxicity (c) | III | 0.5501 | 55.01% |
| Estrogen receptor binding | + | 0.8983 | 89.83% |
| Androgen receptor binding | - | 0.5401 | 54.01% |
| Thyroid receptor binding | + | 0.7974 | 79.74% |
| Glucocorticoid receptor binding | + | 0.7823 | 78.23% |
| Aromatase binding | + | 0.5997 | 59.97% |
| PPAR gamma | + | 0.6759 | 67.59% |
| Honey bee toxicity | - | 0.8360 | 83.60% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.4130 | 41.30% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.68% | 98.95% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 97.90% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.51% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.73% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.60% | 93.40% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.55% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.17% | 94.45% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 91.80% | 97.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 91.53% | 90.08% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 90.46% | 88.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.52% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.30% | 91.11% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 87.98% | 89.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.27% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.58% | 93.65% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 85.49% | 85.00% |
| CHEMBL2189110 | Q15910 | Histone-lysine N-methyltransferase EZH2 | 84.74% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.59% | 94.75% |
| CHEMBL2424504 | P29375 | Lysine-specific demethylase 5A | 84.09% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.39% | 93.99% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.24% | 89.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.62% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.03% | 99.23% |
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 | 10316415 |
| LOTUS | LTS0114194 |
| wikiData | Q105216278 |