1-Azoniabicyclo[13.3.1]nonadeca-1(18),7,15(19),16-tetraene
| Internal ID | b2983d54-79a1-4e6a-a66f-24b3fc7efb02 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinium derivatives |
| IUPAC Name | 1-azoniabicyclo[13.3.1]nonadeca-1(18),7,15(19),16-tetraene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H28N/c1-2-4-6-8-10-13-18-14-12-16-19(17-18)15-11-9-7-5-3-1/h1,3,12,14,16-17H,2,4-11,13,15H2/q+1 |
| InChI Key | GXMFNZNPCVZZCK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H28N+ |
| Molecular Weight | 258.40 g/mol |
| Exact Mass | 258.222174897 g/mol |
| Topological Polar Surface Area (TPSA) | 3.90 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.60 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1-Azoniabicyclo[13.3.1]nonadeca-1(18),7,15(19),16-tetraene](https://plantaedb.com/storage/docs/compounds/2023/11/1-azoniabicyclo1331nonadeca-1187151916-tetraene.jpg "2D Structure of 1-Azoniabicyclo[13.3.1]nonadeca-1(18),7,15(19),16-tetraene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8940 | 89.40% |
| Caco-2 | + | 0.8791 | 87.91% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.4268 | 42.68% |
| OATP2B1 inhibitior | - | 0.8594 | 85.94% |
| OATP1B1 inhibitior | + | 0.9405 | 94.05% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.4571 | 45.71% |
| P-glycoprotein inhibitior | - | 0.8765 | 87.65% |
| P-glycoprotein substrate | - | 0.9422 | 94.22% |
| CYP3A4 substrate | - | 0.6217 | 62.17% |
| CYP2C9 substrate | + | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.7734 | 77.34% |
| CYP3A4 inhibition | - | 0.9496 | 94.96% |
| CYP2C9 inhibition | - | 0.8477 | 84.77% |
| CYP2C19 inhibition | - | 0.8238 | 82.38% |
| CYP2D6 inhibition | - | 0.6567 | 65.67% |
| CYP1A2 inhibition | - | 0.6368 | 63.68% |
| CYP2C8 inhibition | - | 0.7466 | 74.66% |
| CYP inhibitory promiscuity | - | 0.6882 | 68.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5920 | 59.20% |
| Eye corrosion | + | 0.7044 | 70.44% |
| Eye irritation | + | 0.7265 | 72.65% |
| Skin irritation | + | 0.7959 | 79.59% |
| Skin corrosion | + | 0.6301 | 63.01% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6640 | 66.40% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.6428 | 64.28% |
| skin sensitisation | - | 0.7840 | 78.40% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6812 | 68.12% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.6656 | 66.56% |
| Acute Oral Toxicity (c) | II | 0.6290 | 62.90% |
| Estrogen receptor binding | + | 0.6733 | 67.33% |
| Androgen receptor binding | + | 0.5581 | 55.81% |
| Thyroid receptor binding | - | 0.4939 | 49.39% |
| Glucocorticoid receptor binding | - | 0.7141 | 71.41% |
| Aromatase binding | - | 0.4830 | 48.30% |
| PPAR gamma | + | 0.6272 | 62.72% |
| Honey bee toxicity | - | 0.8803 | 88.03% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.5000 | 50.00% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.37% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.29% | 91.11% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.23% | 93.81% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.70% | 91.49% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 80.69% | 92.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163192253 |
| LOTUS | LTS0035932 |
| wikiData | Q105023188 |