1',6,10,10-Tetramethylspiro[3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane-11,3'-pyrrolidine]-2',5',14-trione
| Internal ID | e3bd31e7-da64-4293-8ca6-b7bd2a61dabf |
| Taxonomy | Organoheterocyclic compounds > Indolizidines |
| IUPAC Name | 1',6,10,10-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/c1-11-5-6-22-10-18-9-17(8-13(23)21(4)15(17)25)16(2,3)12(18)7-19(11,22)14(24)20-18/h11-12H,5-10H2,1-4H3,(H,20,24) |
| InChI Key | LPWPZCOVXHWBIP-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) | 69.70 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.76 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1',6,10,10-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/2023/11/05f91850-86dd-11ee-b31f-1b7f0f1fd86e.jpg "2D Structure of 1',6,10,10-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 | + | 0.9654 | 96.54% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.5463 | 54.63% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.9430 | 94.30% |
| OATP1B3 inhibitior | + | 0.9335 | 93.35% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.8214 | 82.14% |
| P-glycoprotein inhibitior | - | 0.7979 | 79.79% |
| P-glycoprotein substrate | + | 0.6057 | 60.57% |
| CYP3A4 substrate | + | 0.6275 | 62.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6881 | 68.81% |
| CYP3A4 inhibition | - | 0.9697 | 96.97% |
| CYP2C9 inhibition | - | 0.8720 | 87.20% |
| CYP2C19 inhibition | - | 0.8952 | 89.52% |
| CYP2D6 inhibition | - | 0.9125 | 91.25% |
| CYP1A2 inhibition | - | 0.8942 | 89.42% |
| CYP2C8 inhibition | - | 0.8589 | 85.89% |
| CYP inhibitory promiscuity | - | 0.9884 | 98.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6262 | 62.62% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9913 | 99.13% |
| Skin irritation | - | 0.7794 | 77.94% |
| Skin corrosion | - | 0.8577 | 85.77% |
| Ames mutagenesis | - | 0.5237 | 52.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6698 | 66.98% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8936 | 89.36% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6551 | 65.51% |
| Acute Oral Toxicity (c) | III | 0.6611 | 66.11% |
| Estrogen receptor binding | + | 0.6542 | 65.42% |
| Androgen receptor binding | + | 0.6916 | 69.16% |
| Thyroid receptor binding | + | 0.5674 | 56.74% |
| Glucocorticoid receptor binding | - | 0.5573 | 55.73% |
| Aromatase binding | - | 0.5088 | 50.88% |
| PPAR gamma | + | 0.5529 | 55.29% |
| Honey bee toxicity | - | 0.7737 | 77.37% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4198 | 41.98% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.51% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.91% | 85.14% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 92.68% | 96.77% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.49% | 91.03% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 91.28% | 94.66% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.84% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.44% | 97.25% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 89.34% | 94.78% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 88.67% | 94.50% |
| CHEMBL228 | P31645 | Serotonin transporter | 87.56% | 95.51% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.96% | 93.04% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 86.16% | 92.12% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.95% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.52% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.10% | 99.23% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.67% | 96.43% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.59% | 90.24% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 82.11% | 93.40% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.86% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 81.83% | 82.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.79% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.61% | 90.00% |
| CHEMBL1938212 | Q9UPP1 | Histone lysine demethylase PHF8 | 81.47% | 98.33% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 80.07% | 98.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.04% | 93.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162842606 |
| LOTUS | LTS0234241 |
| wikiData | Q105155379 |