12-bromo-4-[hydroxy(1H-imidazol-5-yl)methylidene]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione
| Internal ID | d7c5a90b-f57b-44b8-8a0a-d0d3712d5ebe |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 12-bromo-4-[hydroxy(1H-imidazol-5-yl)methylidene]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H22BrN5O3/c1-4-21(2,3)22-8-15-18(30)27-16(17(29)14-9-24-10-25-14)19(31)28(15)20(22)26-13-6-5-11(23)7-12(13)22/h4-7,9-10,15,20,26,29H,1,8H2,2-3H3,(H,24,25)(H,27,30) |
| InChI Key | UMCGQJQCISUBIM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H22BrN5O3 |
| Molecular Weight | 484.30 g/mol |
| Exact Mass | 483.09060 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 12-bromo-4-[hydroxy(1H-imidazol-5-yl)methylidene]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4c2753a0-8092-11ee-9396-034c111e8da6.jpg "2D Structure of 12-bromo-4-[hydroxy(1H-imidazol-5-yl)methylidene]-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10(15),11,13-triene-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | - | 0.7760 | 77.60% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5700 | 57.00% |
| OATP2B1 inhibitior | - | 0.7096 | 70.96% |
| OATP1B1 inhibitior | + | 0.8782 | 87.82% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8464 | 84.64% |
| BSEP inhibitior | + | 0.7188 | 71.88% |
| P-glycoprotein inhibitior | - | 0.5373 | 53.73% |
| P-glycoprotein substrate | + | 0.5178 | 51.78% |
| CYP3A4 substrate | + | 0.6717 | 67.17% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | - | 0.8113 | 81.13% |
| CYP2C9 inhibition | - | 0.6019 | 60.19% |
| CYP2C19 inhibition | - | 0.6114 | 61.14% |
| CYP2D6 inhibition | - | 0.8626 | 86.26% |
| CYP1A2 inhibition | - | 0.5732 | 57.32% |
| CYP2C8 inhibition | + | 0.7324 | 73.24% |
| CYP inhibitory promiscuity | + | 0.7004 | 70.04% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5386 | 53.86% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.9760 | 97.60% |
| Skin irritation | - | 0.7824 | 78.24% |
| Skin corrosion | - | 0.9255 | 92.55% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3880 | 38.80% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6035 | 60.35% |
| skin sensitisation | - | 0.8492 | 84.92% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6072 | 60.72% |
| Acute Oral Toxicity (c) | III | 0.5222 | 52.22% |
| Estrogen receptor binding | + | 0.6458 | 64.58% |
| Androgen receptor binding | + | 0.7932 | 79.32% |
| Thyroid receptor binding | + | 0.6856 | 68.56% |
| Glucocorticoid receptor binding | + | 0.7055 | 70.55% |
| Aromatase binding | + | 0.5484 | 54.84% |
| PPAR gamma | + | 0.7035 | 70.35% |
| Honey bee toxicity | - | 0.7948 | 79.48% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9803 | 98.03% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 97.06% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.03% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.77% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.62% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.75% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.31% | 95.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.90% | 93.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.21% | 93.03% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 90.46% | 95.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.87% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.71% | 94.75% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.66% | 99.23% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.80% | 95.89% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.43% | 91.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.12% | 97.05% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 83.49% | 100.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.24% | 91.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.94% | 92.88% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.28% | 95.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163063431 |
| LOTUS | LTS0091900 |
| wikiData | Q104198365 |