1',7'-dimethylspiro[1H-indole-3,3'-2-thia-5,7-diazabicyclo[2.2.2]octane]-2,6',8'-trione
| Internal ID | e63bbe09-7939-49fe-b6ea-8bf81a578902 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | 1',7'-dimethylspiro[1H-indole-3,3'-2-thia-5,7-diazabicyclo[2.2.2]octane]-2,6',8'-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H13N3O3S/c1-13-11(19)16-9(10(18)17(13)2)14(21-13)7-5-3-4-6-8(7)15-12(14)20/h3-6,9H,1-2H3,(H,15,20)(H,16,19) |
| InChI Key | JWGKPMGYZPIUOY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H13N3O3S |
| Molecular Weight | 303.34 g/mol |
| Exact Mass | 303.06776246 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.25 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1',7'-dimethylspiro[1H-indole-3,3'-2-thia-5,7-diazabicyclo[2.2.2]octane]-2,6',8'-trione](https://plantaedb.com/storage/docs/compounds/2023/11/17-dimethylspiro1h-indole-33-2-thia-57-diazabicyclo222octane-268-trione.jpg "2D Structure of 1',7'-dimethylspiro[1H-indole-3,3'-2-thia-5,7-diazabicyclo[2.2.2]octane]-2,6',8'-trione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8265 | 82.65% |
| Caco-2 | + | 0.5287 | 52.87% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6434 | 64.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8799 | 87.99% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8269 | 82.69% |
| P-glycoprotein inhibitior | - | 0.9218 | 92.18% |
| P-glycoprotein substrate | - | 0.7643 | 76.43% |
| CYP3A4 substrate | + | 0.5758 | 57.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8414 | 84.14% |
| CYP3A4 inhibition | + | 0.5899 | 58.99% |
| CYP2C9 inhibition | - | 0.5147 | 51.47% |
| CYP2C19 inhibition | + | 0.6437 | 64.37% |
| CYP2D6 inhibition | - | 0.9011 | 90.11% |
| CYP1A2 inhibition | - | 0.6072 | 60.72% |
| CYP2C8 inhibition | - | 0.8721 | 87.21% |
| CYP inhibitory promiscuity | + | 0.6242 | 62.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6075 | 60.75% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9950 | 99.50% |
| Skin irritation | - | 0.7887 | 78.87% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7180 | 71.80% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.8647 | 86.47% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.7920 | 79.20% |
| Acute Oral Toxicity (c) | III | 0.6822 | 68.22% |
| Estrogen receptor binding | + | 0.6666 | 66.66% |
| Androgen receptor binding | + | 0.6909 | 69.09% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.4767 | 47.67% |
| Aromatase binding | + | 0.6043 | 60.43% |
| PPAR gamma | + | 0.6771 | 67.71% |
| Honey bee toxicity | - | 0.9384 | 93.84% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.7700 | 77.00% |
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 | 96.78% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.93% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.25% | 82.69% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 91.62% | 92.97% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.87% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.49% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.39% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.09% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.64% | 97.25% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 84.01% | 94.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.03% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.07% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 81.08% | 83.82% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.46% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162816524 |
| LOTUS | LTS0152914 |
| wikiData | Q104169935 |