5'-(1H-imidazol-5-ylmethylidene)-9-(3-methylbut-2-enyl)spiro[1-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11,2'-imidazolidine]-4',10-dione
| Internal ID | 193e3581-aa4c-40e7-8cf0-c46830e66f9e |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Hydroquinolones |
| IUPAC Name | 5'-(1H-imidazol-5-ylmethylidene)-9-(3-methylbut-2-enyl)spiro[1-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11,2'-imidazolidine]-4',10-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H21N5O2/c1-12(2)7-8-15-18-14-5-3-4-6-17(14)26(20(15)28)21(18)24-16(19(27)25-21)9-13-10-22-11-23-13/h3-7,9-11,15,18,24H,8H2,1-2H3,(H,22,23)(H,25,27) |
| InChI Key | GZLJILCJSJSFSB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H21N5O2 |
| Molecular Weight | 375.40 g/mol |
| Exact Mass | 375.16952493 g/mol |
| Topological Polar Surface Area (TPSA) | 90.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 5'-(1H-imidazol-5-ylmethylidene)-9-(3-methylbut-2-enyl)spiro[1-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11,2'-imidazolidine]-4',10-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4b0ed700-856f-11ee-b8c1-69615a025ed2.jpg "2D Structure of 5'-(1H-imidazol-5-ylmethylidene)-9-(3-methylbut-2-enyl)spiro[1-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-11,2'-imidazolidine]-4',10-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9670 | 96.70% |
| Caco-2 | + | 0.5314 | 53.14% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6384 | 63.84% |
| OATP2B1 inhibitior | - | 0.8567 | 85.67% |
| OATP1B1 inhibitior | + | 0.8454 | 84.54% |
| OATP1B3 inhibitior | + | 0.9416 | 94.16% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7816 | 78.16% |
| BSEP inhibitior | + | 0.9551 | 95.51% |
| P-glycoprotein inhibitior | + | 0.6322 | 63.22% |
| P-glycoprotein substrate | - | 0.5536 | 55.36% |
| CYP3A4 substrate | + | 0.6343 | 63.43% |
| CYP2C9 substrate | - | 0.7912 | 79.12% |
| CYP2D6 substrate | - | 0.8847 | 88.47% |
| CYP3A4 inhibition | + | 0.5659 | 56.59% |
| CYP2C9 inhibition | - | 0.5097 | 50.97% |
| CYP2C19 inhibition | - | 0.5879 | 58.79% |
| CYP2D6 inhibition | - | 0.8693 | 86.93% |
| CYP1A2 inhibition | - | 0.5764 | 57.64% |
| CYP2C8 inhibition | + | 0.5095 | 50.95% |
| CYP inhibitory promiscuity | + | 0.6463 | 64.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5630 | 56.30% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9855 | 98.55% |
| Skin irritation | - | 0.7852 | 78.52% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8177 | 81.77% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.5876 | 58.76% |
| skin sensitisation | - | 0.8639 | 86.39% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5871 | 58.71% |
| Acute Oral Toxicity (c) | III | 0.4982 | 49.82% |
| Estrogen receptor binding | + | 0.7489 | 74.89% |
| Androgen receptor binding | + | 0.7231 | 72.31% |
| Thyroid receptor binding | + | 0.5384 | 53.84% |
| Glucocorticoid receptor binding | + | 0.6173 | 61.73% |
| Aromatase binding | + | 0.6192 | 61.92% |
| PPAR gamma | + | 0.5711 | 57.11% |
| Honey bee toxicity | - | 0.6685 | 66.85% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9268 | 92.68% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.52% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.23% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.51% | 94.45% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 95.34% | 91.38% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.13% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.91% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.27% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.98% | 94.62% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 91.95% | 98.59% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.31% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.83% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.84% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.79% | 90.17% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 81.77% | 89.44% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 81.58% | 88.84% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.15% | 92.88% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.16% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 76528068 |
| LOTUS | LTS0141200 |
| wikiData | Q105108461 |