4-(1H-imidazol-5-ylmethylidene)-16-methoxy-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
| Internal ID | 77630af3-38c4-4832-bed4-0e6298396b9d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 4-(1H-imidazol-5-ylmethylidene)-16-methoxy-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| SMILES (Canonical) | CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1N(C5=CC=CC=C25)OC |
| SMILES (Isomeric) | CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1N(C5=CC=CC=C25)OC |
| InChI | InChI=1S/C23H25N5O3/c1-5-22(2,3)23-11-18-19(29)26-16(10-14-12-24-13-25-14)20(30)27(18)21(23)28(31-4)17-9-7-6-8-15(17)23/h5-10,12-13,18,21H,1,11H2,2-4H3,(H,24,25)(H,26,29) |
| InChI Key | UGXLTDJSORIITQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H25N5O3 |
| Molecular Weight | 419.50 g/mol |
| Exact Mass | 419.19573968 g/mol |
| Topological Polar Surface Area (TPSA) | 90.60 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.34 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-(1H-imidazol-5-ylmethylidene)-16-methoxy-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/4b5ad0f0-81eb-11ee-9cfd-fdeb849d9109.jpg "2D Structure of 4-(1H-imidazol-5-ylmethylidene)-16-methoxy-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9827 | 98.27% |
| Caco-2 | - | 0.6248 | 62.48% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5224 | 52.24% |
| OATP2B1 inhibitior | - | 0.7098 | 70.98% |
| OATP1B1 inhibitior | + | 0.8878 | 88.78% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.8269 | 82.69% |
| P-glycoprotein inhibitior | + | 0.7281 | 72.81% |
| P-glycoprotein substrate | + | 0.5474 | 54.74% |
| CYP3A4 substrate | + | 0.6767 | 67.67% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8845 | 88.45% |
| CYP3A4 inhibition | + | 0.7667 | 76.67% |
| CYP2C9 inhibition | - | 0.5281 | 52.81% |
| CYP2C19 inhibition | - | 0.5324 | 53.24% |
| CYP2D6 inhibition | - | 0.8321 | 83.21% |
| CYP1A2 inhibition | - | 0.5997 | 59.97% |
| CYP2C8 inhibition | + | 0.6075 | 60.75% |
| CYP inhibitory promiscuity | + | 0.7410 | 74.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5281 | 52.81% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.9735 | 97.35% |
| Skin irritation | - | 0.7740 | 77.40% |
| Skin corrosion | - | 0.9265 | 92.65% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7775 | 77.75% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6056 | 60.56% |
| skin sensitisation | - | 0.8491 | 84.91% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8680 | 86.80% |
| Nephrotoxicity | + | 0.6757 | 67.57% |
| Acute Oral Toxicity (c) | III | 0.5577 | 55.77% |
| Estrogen receptor binding | + | 0.6860 | 68.60% |
| Androgen receptor binding | + | 0.7701 | 77.01% |
| Thyroid receptor binding | + | 0.7339 | 73.39% |
| Glucocorticoid receptor binding | + | 0.6227 | 62.27% |
| Aromatase binding | - | 0.5129 | 51.29% |
| PPAR gamma | + | 0.6646 | 66.46% |
| Honey bee toxicity | - | 0.6765 | 67.65% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9748 | 97.48% |
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 | 98.02% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.02% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 95.38% | 93.40% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.99% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.64% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.58% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.07% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.79% | 85.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 87.77% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.43% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.85% | 95.89% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.32% | 92.97% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.86% | 94.62% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.34% | 96.39% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.18% | 94.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.06% | 94.78% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.41% | 94.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.39% | 91.07% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.29% | 95.62% |
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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| PubChem | 74433643 |
| LOTUS | LTS0082930 |
| wikiData | Q105272627 |