1',10,10,13-Tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrrolidine]-2',5',14-trione
| Internal ID | 09a19576-acde-46d9-bc2f-7579715c7d67 |
| Taxonomy | Organoheterocyclic compounds > Azaspirodecane derivatives |
| IUPAC Name | 1',10,10,13-tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrrolidine]-2',5',14-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H27N3O3/c1-16(2)12-8-18-6-5-7-22(18)11-19(12,21(4)15(18)25)10-17(16)9-13(23)20(3)14(17)24/h12H,5-11H2,1-4H3 |
| InChI Key | OIZZXOCTAZZJQV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H27N3O3 |
| Molecular Weight | 345.40 g/mol |
| Exact Mass | 345.20524173 g/mol |
| Topological Polar Surface Area (TPSA) | 60.90 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.86 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1',10,10,13-Tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrrolidine]-2',5',14-trione](https://plantaedb.com/storage/docs/compounds/2023/11/6160fef0-874e-11ee-8e09-e5599312f8e3.jpg "2D Structure of 1',10,10,13-Tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrrolidine]-2',5',14-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9325 | 93.25% |
| Caco-2 | + | 0.6931 | 69.31% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6525 | 65.25% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.9129 | 91.29% |
| OATP1B3 inhibitior | + | 0.9422 | 94.22% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8025 | 80.25% |
| P-glycoprotein inhibitior | - | 0.7706 | 77.06% |
| P-glycoprotein substrate | - | 0.5336 | 53.36% |
| CYP3A4 substrate | + | 0.6409 | 64.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6881 | 68.81% |
| CYP3A4 inhibition | - | 0.9032 | 90.32% |
| CYP2C9 inhibition | - | 0.9180 | 91.80% |
| CYP2C19 inhibition | - | 0.8878 | 88.78% |
| CYP2D6 inhibition | - | 0.9167 | 91.67% |
| CYP1A2 inhibition | - | 0.8914 | 89.14% |
| CYP2C8 inhibition | - | 0.8821 | 88.21% |
| CYP inhibitory promiscuity | - | 0.9689 | 96.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6417 | 64.17% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9665 | 96.65% |
| Skin irritation | - | 0.7974 | 79.74% |
| Skin corrosion | - | 0.8597 | 85.97% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6703 | 67.03% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6080 | 60.80% |
| skin sensitisation | - | 0.8819 | 88.19% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7082 | 70.82% |
| Acute Oral Toxicity (c) | III | 0.7246 | 72.46% |
| Estrogen receptor binding | + | 0.6471 | 64.71% |
| Androgen receptor binding | + | 0.6928 | 69.28% |
| Thyroid receptor binding | + | 0.5400 | 54.00% |
| Glucocorticoid receptor binding | - | 0.4681 | 46.81% |
| Aromatase binding | - | 0.5063 | 50.63% |
| PPAR gamma | - | 0.5332 | 53.32% |
| Honey bee toxicity | - | 0.7492 | 74.92% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.6195 | 61.95% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.49% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.49% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.91% | 96.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.28% | 94.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.81% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.69% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.12% | 95.56% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.69% | 95.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.65% | 89.00% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 83.49% | 94.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.14% | 94.75% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 81.69% | 99.29% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.24% | 97.33% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.17% | 97.28% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.86% | 94.42% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.60% | 93.04% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.38% | 95.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.34% | 96.38% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 80.16% | 93.10% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.11% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162908956 |
| LOTUS | LTS0049932 |
| wikiData | Q104193414 |