1,16-Diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21,23-triene
| Internal ID | cbab61a5-558e-47cf-9037-8ba4fc48feca |
| Taxonomy | Organoheterocyclic compounds > Piperidines |
| IUPAC Name | 1,16-diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21,23-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H54N2/c1-2-5-10-14-18-23-34-26-29-19-15-11-7-4-6-9-13-17-22-33-24-21-32(31(25-29)28-34)30(27-33)20-16-12-8-3-1/h1-3,5,9,13,29-32H,4,6-8,10-12,14-28H2 |
| InChI Key | ASIVVKYTSVMNOK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H54N2 |
| Molecular Weight | 466.80 g/mol |
| Exact Mass | 466.428699731 g/mol |
| Topological Polar Surface Area (TPSA) | 6.50 Ų |
| XlogP | 9.40 |
| Atomic LogP (AlogP) | 8.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1,16-Diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21,23-triene](https://plantaedb.com/storage/docs/compounds/2023/11/116-diazatetracyclo27311121601430tetratriaconta-42123-triene.jpg "2D Structure of 1,16-Diazatetracyclo[27.3.1.112,16.014,30]tetratriaconta-4,21,23-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9549 | 95.49% |
| Caco-2 | + | 0.5081 | 50.81% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4338 | 43.38% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9280 | 92.80% |
| OATP1B3 inhibitior | + | 0.9520 | 95.20% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9255 | 92.55% |
| P-glycoprotein inhibitior | - | 0.4950 | 49.50% |
| P-glycoprotein substrate | - | 0.8270 | 82.70% |
| CYP3A4 substrate | + | 0.5972 | 59.72% |
| CYP2C9 substrate | - | 0.6236 | 62.36% |
| CYP2D6 substrate | + | 0.5000 | 50.00% |
| CYP3A4 inhibition | - | 0.9477 | 94.77% |
| CYP2C9 inhibition | - | 0.9349 | 93.49% |
| CYP2C19 inhibition | - | 0.9517 | 95.17% |
| CYP2D6 inhibition | - | 0.8704 | 87.04% |
| CYP1A2 inhibition | - | 0.7633 | 76.33% |
| CYP2C8 inhibition | - | 0.6991 | 69.91% |
| CYP inhibitory promiscuity | - | 0.6921 | 69.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6275 | 62.75% |
| Eye corrosion | + | 0.9397 | 93.97% |
| Eye irritation | - | 0.7350 | 73.50% |
| Skin irritation | + | 0.8211 | 82.11% |
| Skin corrosion | + | 0.7338 | 73.38% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8382 | 83.82% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8569 | 85.69% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8677 | 86.77% |
| Acute Oral Toxicity (c) | III | 0.5085 | 50.85% |
| Estrogen receptor binding | + | 0.6640 | 66.40% |
| Androgen receptor binding | + | 0.5387 | 53.87% |
| Thyroid receptor binding | - | 0.5139 | 51.39% |
| Glucocorticoid receptor binding | - | 0.5767 | 57.67% |
| Aromatase binding | - | 0.6359 | 63.59% |
| PPAR gamma | - | 0.5237 | 52.37% |
| Honey bee toxicity | - | 0.6725 | 67.25% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.6437 | 64.37% |
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 |
|---|---|---|---|---|
| CHEMBL238 | Q01959 | Dopamine transporter | 96.75% | 95.88% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 95.61% | 94.78% |
| CHEMBL4235 | P28845 | 11-beta-hydroxysteroid dehydrogenase 1 | 95.36% | 97.98% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.92% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.50% | 96.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.61% | 99.18% |
| CHEMBL240 | Q12809 | HERG | 91.24% | 89.76% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 87.98% | 88.42% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.45% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.15% | 97.09% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 86.31% | 98.57% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 86.12% | 96.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.87% | 98.95% |
| CHEMBL4361 | Q07820 | Induced myeloid leukemia cell differentiation protein Mcl-1 | 85.37% | 95.52% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 84.79% | 94.23% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.27% | 92.94% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 84.04% | 96.25% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.88% | 92.62% |
| CHEMBL2094108 | P49354 | Protein farnesyltransferase | 83.68% | 97.92% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.56% | 82.69% |
| CHEMBL2073 | P07947 | Tyrosine-protein kinase YES | 83.07% | 83.14% |
| CHEMBL4777 | P25929 | Neuropeptide Y receptor type 1 | 83.00% | 96.67% |
| CHEMBL3023 | Q9NRA0 | Sphingosine kinase 2 | 82.18% | 95.61% |
| CHEMBL274 | P51681 | C-C chemokine receptor type 5 | 82.11% | 98.77% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.82% | 97.64% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 81.00% | 99.29% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.38% | 90.71% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.37% | 95.62% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.04% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163103402 |
| LOTUS | LTS0146919 |
| wikiData | Q104917864 |