1,18-Diazoniatricyclo[31.3.1.114,18]octatriaconta-1(37),14,16,18(38),33,35-hexaene
| Internal ID | 9fda71f5-8536-4237-84ab-2b86f565b747 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinium derivatives |
| IUPAC Name | 1,18-diazoniatricyclo[31.3.1.114,18]octatriaconta-1(36),14(38),15,17,33(37),34-hexaene |
| SMILES (Canonical) | C1CCCCCCC[N+]2=CC=CC(=C2)CCCCCCCCCCCC[N+]3=CC=CC(=C3)CCCCCC1 |
| SMILES (Isomeric) | C1CCCCCCC[N+]2=CC=CC(=C2)CCCCCCCCCCCC[N+]3=CC=CC(=C3)CCCCCC1 |
| InChI | InChI=1S/C36H60N2/c1-2-5-9-13-17-21-29-37-31-24-28-36(34-37)26-20-16-12-8-4-6-10-14-18-22-30-38-32-23-27-35(33-38)25-19-15-11-7-3-1/h23-24,27-28,31-34H,1-22,25-26,29-30H2/q+2 |
| InChI Key | DYVZFRUJFVGVJO-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C36H60N2+2 |
| Molecular Weight | 520.90 g/mol |
| Exact Mass | 520.475649922 g/mol |
| Topological Polar Surface Area (TPSA) | 7.80 Ų |
| XlogP | 13.10 |
| Atomic LogP (AlogP) | 9.64 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 156953-91-2 |
| CHEMBL1182271 |
| DTXSID00388431 |
![2D Structure of 1,18-Diazoniatricyclo[31.3.1.114,18]octatriaconta-1(37),14,16,18(38),33,35-hexaene](https://plantaedb.com/storage/docs/compounds/2023/11/118-diazoniatricyclo313111418octatriaconta-137141618383335-hexaene.jpg "2D Structure of 1,18-Diazoniatricyclo[31.3.1.114,18]octatriaconta-1(37),14,16,18(38),33,35-hexaene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7798 | 77.98% |
| Caco-2 | - | 0.6768 | 67.68% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7438 | 74.38% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9620 | 96.20% |
| OATP1B3 inhibitior | + | 0.9517 | 95.17% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.8114 | 81.14% |
| P-glycoprotein inhibitior | + | 0.8008 | 80.08% |
| P-glycoprotein substrate | - | 0.9597 | 95.97% |
| CYP3A4 substrate | - | 0.6705 | 67.05% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7616 | 76.16% |
| CYP3A4 inhibition | - | 0.8769 | 87.69% |
| CYP2C9 inhibition | - | 0.8747 | 87.47% |
| CYP2C19 inhibition | - | 0.9271 | 92.71% |
| CYP2D6 inhibition | - | 0.8091 | 80.91% |
| CYP1A2 inhibition | - | 0.7933 | 79.33% |
| CYP2C8 inhibition | - | 0.8836 | 88.36% |
| CYP inhibitory promiscuity | + | 0.5384 | 53.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6601 | 66.01% |
| Eye corrosion | - | 0.7178 | 71.78% |
| Eye irritation | - | 0.7407 | 74.07% |
| Skin irritation | + | 0.7422 | 74.22% |
| Skin corrosion | - | 0.7910 | 79.10% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8565 | 85.65% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8889 | 88.89% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6919 | 69.19% |
| Acute Oral Toxicity (c) | III | 0.5187 | 51.87% |
| Estrogen receptor binding | + | 0.8651 | 86.51% |
| Androgen receptor binding | + | 0.7255 | 72.55% |
| Thyroid receptor binding | + | 0.7596 | 75.96% |
| Glucocorticoid receptor binding | - | 0.5705 | 57.05% |
| Aromatase binding | + | 0.6839 | 68.39% |
| PPAR gamma | + | 0.7203 | 72.03% |
| Honey bee toxicity | - | 0.9119 | 91.19% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.4901 | 49.01% |
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 | 92.25% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.07% | 91.11% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 82.19% | 92.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.17% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
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| PubChem | 3012475 |
| LOTUS | LTS0072089 |
| wikiData | Q82183400 |