4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde
| Internal ID | 2f846466-6304-4142-98b3-8296e4ebe5f9 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde |
| SMILES (Canonical) | CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1N(C5=CC=CC=C25)C=O |
| SMILES (Isomeric) | CC(C)(C=C)C12CC3C(=O)NC(=CC4=CN=CN4)C(=O)N3C1N(C5=CC=CC=C25)C=O |
| InChI | InChI=1S/C23H23N5O3/c1-4-22(2,3)23-10-18-19(30)26-16(9-14-11-24-12-25-14)20(31)28(18)21(23)27(13-29)17-8-6-5-7-15(17)23/h4-9,11-13,18,21H,1,10H2,2-3H3,(H,24,25)(H,26,30) |
| InChI Key | IARYZEMKPILIFA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H23N5O3 |
| Molecular Weight | 417.50 g/mol |
| Exact Mass | 417.18008961 g/mol |
| Topological Polar Surface Area (TPSA) | 98.40 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/26e1e5e0-858e-11ee-adfc-af39a0ddcb9e.jpg "2D Structure of 4-(1H-imidazol-5-ylmethylidene)-9-(2-methylbut-3-en-2-yl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-16-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | - | 0.6545 | 65.45% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6211 | 62.11% |
| OATP2B1 inhibitior | - | 0.7089 | 70.89% |
| OATP1B1 inhibitior | + | 0.8807 | 88.07% |
| OATP1B3 inhibitior | + | 0.9365 | 93.65% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8464 | 84.64% |
| BSEP inhibitior | + | 0.9485 | 94.85% |
| P-glycoprotein inhibitior | + | 0.6964 | 69.64% |
| P-glycoprotein substrate | - | 0.5080 | 50.80% |
| CYP3A4 substrate | + | 0.6531 | 65.31% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8858 | 88.58% |
| CYP3A4 inhibition | + | 0.5524 | 55.24% |
| CYP2C9 inhibition | + | 0.5274 | 52.74% |
| CYP2C19 inhibition | + | 0.5221 | 52.21% |
| CYP2D6 inhibition | - | 0.8251 | 82.51% |
| CYP1A2 inhibition | - | 0.5421 | 54.21% |
| CYP2C8 inhibition | + | 0.6382 | 63.82% |
| CYP inhibitory promiscuity | + | 0.7381 | 73.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5975 | 59.75% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9778 | 97.78% |
| Skin irritation | - | 0.7908 | 79.08% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7997 | 79.97% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5431 | 54.31% |
| skin sensitisation | - | 0.8649 | 86.49% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.8930 | 89.30% |
| Nephrotoxicity | + | 0.5655 | 56.55% |
| Acute Oral Toxicity (c) | III | 0.5109 | 51.09% |
| Estrogen receptor binding | + | 0.7550 | 75.50% |
| Androgen receptor binding | + | 0.7780 | 77.80% |
| Thyroid receptor binding | + | 0.7033 | 70.33% |
| Glucocorticoid receptor binding | + | 0.6631 | 66.31% |
| Aromatase binding | + | 0.5910 | 59.10% |
| PPAR gamma | + | 0.7142 | 71.42% |
| Honey bee toxicity | - | 0.7296 | 72.96% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9606 | 96.06% |
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 | 98.15% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.13% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.03% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.78% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.57% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.27% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.42% | 94.62% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 89.27% | 92.97% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 89.21% | 95.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.76% | 91.11% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 86.83% | 91.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.95% | 86.33% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.62% | 93.65% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 84.60% | 96.39% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 82.70% | 88.56% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 82.17% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.59% | 97.05% |
| CHEMBL2850 | P49840 | Glycogen synthase kinase-3 alpha | 80.45% | 88.84% |
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 | 163063534 |
| LOTUS | LTS0156742 |
| wikiData | Q104168573 |