1,17-Diazatricyclo[27.3.1.113,17]tetratriaconta-13,29-diene
| Internal ID | 35b9717e-984f-4e50-8b1d-282951f8d882 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Trialkylamines |
| IUPAC Name | 1,17-diazatricyclo[27.3.1.113,17]tetratriaconta-13,29-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H58N2/c1-3-7-11-15-21-31-23-19-28-34(29-31)26-18-14-10-6-2-4-8-12-16-22-32-24-20-27-33(30-32)25-17-13-9-5-1/h23-24H,1-22,25-30H2 |
| InChI Key | JCUSATUBIWPPAA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C32H58N2 |
| Molecular Weight | 470.80 g/mol |
| Exact Mass | 470.459999859 g/mol |
| Topological Polar Surface Area (TPSA) | 6.50 Ų |
| XlogP | 10.10 |
| Atomic LogP (AlogP) | 9.07 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1,17-Diazatricyclo[27.3.1.113,17]tetratriaconta-13,29-diene](https://plantaedb.com/storage/docs/compounds/2023/11/117-diazatricyclo273111317tetratriaconta-1329-diene.jpg "2D Structure of 1,17-Diazatricyclo[27.3.1.113,17]tetratriaconta-13,29-diene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9438 | 94.38% |
| Caco-2 | - | 0.5793 | 57.93% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4953 | 49.53% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.9718 | 97.18% |
| OATP1B3 inhibitior | + | 0.9486 | 94.86% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.7281 | 72.81% |
| P-glycoprotein inhibitior | - | 0.4714 | 47.14% |
| P-glycoprotein substrate | - | 0.9390 | 93.90% |
| CYP3A4 substrate | - | 0.6906 | 69.06% |
| CYP2C9 substrate | + | 0.5582 | 55.82% |
| CYP2D6 substrate | + | 0.5423 | 54.23% |
| CYP3A4 inhibition | - | 0.9269 | 92.69% |
| CYP2C9 inhibition | - | 0.8892 | 88.92% |
| CYP2C19 inhibition | - | 0.9175 | 91.75% |
| CYP2D6 inhibition | - | 0.7993 | 79.93% |
| CYP1A2 inhibition | - | 0.7399 | 73.99% |
| CYP2C8 inhibition | - | 0.9225 | 92.25% |
| CYP inhibitory promiscuity | - | 0.6147 | 61.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6387 | 63.87% |
| Eye corrosion | + | 0.6459 | 64.59% |
| Eye irritation | + | 0.6233 | 62.33% |
| Skin irritation | + | 0.6596 | 65.96% |
| Skin corrosion | - | 0.5000 | 50.00% |
| Ames mutagenesis | + | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7998 | 79.98% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5665 | 56.65% |
| skin sensitisation | - | 0.8052 | 80.52% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7033 | 70.33% |
| Acute Oral Toxicity (c) | III | 0.5266 | 52.66% |
| Estrogen receptor binding | + | 0.6669 | 66.69% |
| Androgen receptor binding | - | 0.7909 | 79.09% |
| Thyroid receptor binding | + | 0.5687 | 56.87% |
| Glucocorticoid receptor binding | - | 0.6840 | 68.40% |
| Aromatase binding | - | 0.5587 | 55.87% |
| PPAR gamma | + | 0.6531 | 65.31% |
| Honey bee toxicity | - | 0.9419 | 94.19% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.4793 | 47.93% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.68% | 83.82% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.04% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.82% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.00% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.86% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.63% | 97.25% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.95% | 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 | 44191784 |
| LOTUS | LTS0265041 |
| wikiData | Q105125138 |