10-(2-Methylbut-3-en-2-yl)-13,21-dioxo-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-3-carbaldehyde
| Internal ID | 5b3affd4-1374-4654-9a88-288278b5bf00 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 10-(2-methylbut-3-en-2-yl)-13,21-dioxo-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-3-carbaldehyde |
| SMILES (Canonical) | CC(C)(C=C)C12CC3C(=O)NC4=CC=CC=C4C(=O)N3C1N(C5=CC=CC=C25)C=O |
| SMILES (Isomeric) | CC(C)(C=C)C12CC3C(=O)NC4=CC=CC=C4C(=O)N3C1N(C5=CC=CC=C25)C=O |
| InChI | InChI=1S/C24H23N3O3/c1-4-23(2,3)24-13-19-20(29)25-17-11-7-5-9-15(17)21(30)27(19)22(24)26(14-28)18-12-8-6-10-16(18)24/h4-12,14,19,22H,1,13H2,2-3H3,(H,25,29) |
| InChI Key | IWRNQJRIMSPELQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H23N3O3 |
| Molecular Weight | 401.50 g/mol |
| Exact Mass | 401.17394160 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 10-(2-Methylbut-3-en-2-yl)-13,21-dioxo-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-3-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/b99d5740-8588-11ee-a555-61ef7e654fc0.jpg "2D Structure of 10-(2-Methylbut-3-en-2-yl)-13,21-dioxo-1,3,14-triazapentacyclo[10.9.0.02,10.04,9.015,20]henicosa-4,6,8,15,17,19-hexaene-3-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | - | 0.5339 | 53.39% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5112 | 51.12% |
| OATP2B1 inhibitior | - | 0.7143 | 71.43% |
| OATP1B1 inhibitior | + | 0.9001 | 90.01% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7964 | 79.64% |
| BSEP inhibitior | + | 0.8472 | 84.72% |
| P-glycoprotein inhibitior | + | 0.6366 | 63.66% |
| P-glycoprotein substrate | - | 0.6144 | 61.44% |
| CYP3A4 substrate | + | 0.6586 | 65.86% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.8829 | 88.29% |
| CYP3A4 inhibition | + | 0.6020 | 60.20% |
| CYP2C9 inhibition | + | 0.5342 | 53.42% |
| CYP2C19 inhibition | + | 0.5450 | 54.50% |
| CYP2D6 inhibition | - | 0.8226 | 82.26% |
| CYP1A2 inhibition | - | 0.6285 | 62.85% |
| CYP2C8 inhibition | - | 0.6048 | 60.48% |
| CYP inhibitory promiscuity | - | 0.5364 | 53.64% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.6153 | 61.53% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.9696 | 96.96% |
| Skin irritation | - | 0.7963 | 79.63% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7923 | 79.23% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6181 | 61.81% |
| skin sensitisation | - | 0.8675 | 86.75% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.8805 | 88.05% |
| Nephrotoxicity | + | 0.6669 | 66.69% |
| Acute Oral Toxicity (c) | III | 0.5967 | 59.67% |
| Estrogen receptor binding | + | 0.8508 | 85.08% |
| Androgen receptor binding | + | 0.7569 | 75.69% |
| Thyroid receptor binding | + | 0.6616 | 66.16% |
| Glucocorticoid receptor binding | + | 0.6804 | 68.04% |
| Aromatase binding | + | 0.6304 | 63.04% |
| PPAR gamma | + | 0.8174 | 81.74% |
| Honey bee toxicity | - | 0.8122 | 81.22% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9818 | 98.18% |
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 | 97.67% | 93.40% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.14% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.47% | 96.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 92.55% | 92.97% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.14% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.40% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.11% | 86.33% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 88.67% | 80.78% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.34% | 94.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.42% | 97.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.34% | 97.25% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.78% | 99.23% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 83.65% | 85.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.28% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.99% | 97.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.75% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.65% | 90.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 82.48% | 90.93% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.27% | 91.49% |
| CHEMBL4523377 | Q86WV6 | Stimulator of interferon genes protein | 81.06% | 95.48% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.55% | 93.03% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.49% | 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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| There are no matching plants. |
| PubChem | 162878807 |
| LOTUS | LTS0148891 |
| wikiData | Q104169205 |