4-Butan-2-yl-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 | 4fa503bf-1ff1-4b3d-b545-68af566426a2 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 4-butan-2-yl-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) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H29N3O2/c1-6-13(3)17-19(27)25-16(18(26)24-17)12-22(21(4,5)7-2)14-10-8-9-11-15(14)23-20(22)25/h7-11,13,16-17,20,23H,2,6,12H2,1,3-5H3,(H,24,26) |
| InChI Key | XOXYXMVEUVFULA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H29N3O2 |
| Molecular Weight | 367.50 g/mol |
| Exact Mass | 367.22597718 g/mol |
| Topological Polar Surface Area (TPSA) | 61.40 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4-Butan-2-yl-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/2023/11/09434110-85c3-11ee-829f-d58c71352f7a.jpg "2D Structure of 4-Butan-2-yl-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 | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.5502 | 55.02% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5106 | 51.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8812 | 88.12% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7964 | 79.64% |
| BSEP inhibitior | + | 0.6647 | 66.47% |
| P-glycoprotein inhibitior | - | 0.5217 | 52.17% |
| P-glycoprotein substrate | + | 0.5357 | 53.57% |
| CYP3A4 substrate | + | 0.6240 | 62.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8350 | 83.50% |
| CYP3A4 inhibition | + | 0.6923 | 69.23% |
| CYP2C9 inhibition | + | 0.5250 | 52.50% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8186 | 81.86% |
| CYP1A2 inhibition | - | 0.5881 | 58.81% |
| CYP2C8 inhibition | - | 0.7372 | 73.72% |
| CYP inhibitory promiscuity | + | 0.8125 | 81.25% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5784 | 57.84% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9820 | 98.20% |
| Skin irritation | - | 0.7895 | 78.95% |
| Skin corrosion | - | 0.9163 | 91.63% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7705 | 77.05% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6360 | 63.60% |
| skin sensitisation | - | 0.8384 | 83.84% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.8110 | 81.10% |
| Acute Oral Toxicity (c) | III | 0.4425 | 44.25% |
| Estrogen receptor binding | + | 0.7035 | 70.35% |
| Androgen receptor binding | + | 0.6515 | 65.15% |
| Thyroid receptor binding | + | 0.6740 | 67.40% |
| Glucocorticoid receptor binding | + | 0.5655 | 56.55% |
| Aromatase binding | + | 0.5778 | 57.78% |
| PPAR gamma | + | 0.6460 | 64.60% |
| Honey bee toxicity | - | 0.8349 | 83.49% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9696 | 96.96% |
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 | 98.54% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.43% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.79% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.47% | 97.25% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 93.58% | 92.97% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.06% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.35% | 93.40% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.17% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.16% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.90% | 86.33% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.43% | 90.08% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 86.30% | 90.93% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.53% | 97.14% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.42% | 88.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.94% | 82.69% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.87% | 90.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.76% | 93.00% |
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 | 85267032 |
| LOTUS | LTS0152618 |
| wikiData | Q105338012 |