12,12,17-Trimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-22-one
| Internal ID | 166a70dd-4fef-4d4e-a14d-de3dde49acf1 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | 12,12,17-trimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-22-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H27N3O/c1-13-8-22-10-17-20(2,3)18-15(14-6-4-5-7-16(14)23-18)9-21(17,24-19(22)26)12-25(22)11-13/h4-7,13,17,23H,8-12H2,1-3H3,(H,24,26) |
| InChI Key | YUPGACVQXOPMFV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H27N3O |
| Molecular Weight | 349.50 g/mol |
| Exact Mass | 349.215412493 g/mol |
| Topological Polar Surface Area (TPSA) | 48.10 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 12,12,17-Trimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-22-one](https://plantaedb.com/storage/docs/compounds/2023/11/6b121b20-8537-11ee-9b05-335696d4dfd7.jpg "2D Structure of 12,12,17-Trimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-tetraen-22-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.5906 | 59.06% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.6608 | 66.08% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8889 | 88.89% |
| OATP1B3 inhibitior | + | 0.9413 | 94.13% |
| MATE1 inhibitior | - | 0.6479 | 64.79% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.7949 | 79.49% |
| P-glycoprotein inhibitior | - | 0.6400 | 64.00% |
| P-glycoprotein substrate | + | 0.5115 | 51.15% |
| CYP3A4 substrate | + | 0.6525 | 65.25% |
| CYP2C9 substrate | - | 0.8111 | 81.11% |
| CYP2D6 substrate | + | 0.3571 | 35.71% |
| CYP3A4 inhibition | - | 0.6365 | 63.65% |
| CYP2C9 inhibition | - | 0.7366 | 73.66% |
| CYP2C19 inhibition | - | 0.6923 | 69.23% |
| CYP2D6 inhibition | - | 0.5379 | 53.79% |
| CYP1A2 inhibition | - | 0.7137 | 71.37% |
| CYP2C8 inhibition | - | 0.7554 | 75.54% |
| CYP inhibitory promiscuity | - | 0.5785 | 57.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6825 | 68.25% |
| Eye corrosion | - | 0.9888 | 98.88% |
| Eye irritation | - | 0.9914 | 99.14% |
| Skin irritation | - | 0.7713 | 77.13% |
| Skin corrosion | - | 0.9148 | 91.48% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9134 | 91.34% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5841 | 58.41% |
| skin sensitisation | - | 0.8624 | 86.24% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6592 | 65.92% |
| Acute Oral Toxicity (c) | III | 0.5789 | 57.89% |
| Estrogen receptor binding | + | 0.6904 | 69.04% |
| Androgen receptor binding | + | 0.7178 | 71.78% |
| Thyroid receptor binding | + | 0.6213 | 62.13% |
| Glucocorticoid receptor binding | - | 0.5421 | 54.21% |
| Aromatase binding | + | 0.7478 | 74.78% |
| PPAR gamma | + | 0.6051 | 60.51% |
| Honey bee toxicity | - | 0.7966 | 79.66% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8985 | 89.85% |
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 | 95.83% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.39% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.38% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.56% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 94.09% | 88.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.45% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.47% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.42% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 90.64% | 94.62% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 88.83% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.15% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.47% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.32% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.08% | 85.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.73% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.71% | 93.99% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 84.11% | 90.08% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.94% | 98.59% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.41% | 94.78% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815521 |
| LOTUS | LTS0162335 |
| wikiData | Q105364277 |