9-(2-Methylbut-3-en-2-yl)-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
| Internal ID | 7258a680-68dc-4c06-8975-a4d9ff7484b9 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 9-(2-methylbut-3-en-2-yl)-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H27N3O2/c1-6-20(4,5)21-11-15-17(25)23-16(12(2)3)18(26)24(15)19(21)22-14-10-8-7-9-13(14)21/h6-10,12,15-16,19,22H,1,11H2,2-5H3,(H,23,25) |
| InChI Key | GFKUCJKLCHSSJN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H27N3O2 |
| Molecular Weight | 353.50 g/mol |
| Exact Mass | 353.21032711 g/mol |
| Topological Polar Surface Area (TPSA) | 61.40 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 9-(2-Methylbut-3-en-2-yl)-4-propan-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/f56913d0-8627-11ee-8db5-fde8523e7940.jpg "2D Structure of 9-(2-Methylbut-3-en-2-yl)-4-propan-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 | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5705 | 57.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9067 | 90.67% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7464 | 74.64% |
| BSEP inhibitior | - | 0.6202 | 62.02% |
| P-glycoprotein inhibitior | - | 0.6523 | 65.23% |
| P-glycoprotein substrate | - | 0.5284 | 52.84% |
| CYP3A4 substrate | + | 0.6197 | 61.97% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8350 | 83.50% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.5460 | 54.60% |
| CYP2C19 inhibition | - | 0.5150 | 51.50% |
| CYP2D6 inhibition | - | 0.8273 | 82.73% |
| CYP1A2 inhibition | - | 0.6212 | 62.12% |
| CYP2C8 inhibition | - | 0.8021 | 80.21% |
| CYP inhibitory promiscuity | + | 0.6204 | 62.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5450 | 54.50% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9835 | 98.35% |
| Skin irritation | - | 0.7957 | 79.57% |
| Skin corrosion | - | 0.9270 | 92.70% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7880 | 78.80% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6431 | 64.31% |
| skin sensitisation | - | 0.8543 | 85.43% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.7551 | 75.51% |
| Acute Oral Toxicity (c) | III | 0.4430 | 44.30% |
| Estrogen receptor binding | + | 0.7341 | 73.41% |
| Androgen receptor binding | + | 0.6520 | 65.20% |
| Thyroid receptor binding | + | 0.6115 | 61.15% |
| Glucocorticoid receptor binding | + | 0.5841 | 58.41% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6285 | 62.85% |
| Honey bee toxicity | - | 0.8427 | 84.27% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9280 | 92.80% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.59% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 96.55% | 92.97% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.32% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.55% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.49% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.79% | 96.09% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.36% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.50% | 97.25% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 88.95% | 88.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.33% | 90.08% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 87.53% | 90.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.23% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.16% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.70% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.53% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.09% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.55% | 94.62% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.12% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.38% | 86.33% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.67% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.36% | 89.00% |
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 | 78385902 |
| LOTUS | LTS0275157 |
| wikiData | Q104167117 |