9-(2-Methylbut-3-en-2-yl)-4-(2-methylpropyl)-16-propanoyl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
| Internal ID | a377bdc4-e22a-496b-97e3-4395e4d7831d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | 9-(2-methylbut-3-en-2-yl)-4-(2-methylpropyl)-16-propanoyl-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/C25H33N3O3/c1-7-20(29)27-18-12-10-9-11-16(18)25(24(5,6)8-2)14-19-21(30)26-17(13-15(3)4)22(31)28(19)23(25)27/h8-12,15,17,19,23H,2,7,13-14H2,1,3-6H3,(H,26,30) |
| InChI Key | FKIMAYNINSCCGK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H33N3O3 |
| Molecular Weight | 423.50 g/mol |
| Exact Mass | 423.25219192 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 9-(2-Methylbut-3-en-2-yl)-4-(2-methylpropyl)-16-propanoyl-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/d0cef0a0-7ffc-11ee-9ffc-2b49db4d06b4.jpg "2D Structure of 9-(2-Methylbut-3-en-2-yl)-4-(2-methylpropyl)-16-propanoyl-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 | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5697 | 56.97% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4391 | 43.91% |
| OATP2B1 inhibitior | - | 0.8598 | 85.98% |
| OATP1B1 inhibitior | + | 0.8559 | 85.59% |
| OATP1B3 inhibitior | + | 0.9361 | 93.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8214 | 82.14% |
| BSEP inhibitior | + | 0.9257 | 92.57% |
| P-glycoprotein inhibitior | + | 0.6304 | 63.04% |
| P-glycoprotein substrate | + | 0.7216 | 72.16% |
| CYP3A4 substrate | + | 0.6416 | 64.16% |
| CYP2C9 substrate | - | 0.7453 | 74.53% |
| CYP2D6 substrate | - | 0.8249 | 82.49% |
| CYP3A4 inhibition | + | 0.6445 | 64.45% |
| CYP2C9 inhibition | - | 0.5139 | 51.39% |
| CYP2C19 inhibition | - | 0.5573 | 55.73% |
| CYP2D6 inhibition | - | 0.8742 | 87.42% |
| CYP1A2 inhibition | - | 0.6332 | 63.32% |
| CYP2C8 inhibition | - | 0.5818 | 58.18% |
| CYP inhibitory promiscuity | + | 0.5528 | 55.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5915 | 59.15% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9790 | 97.90% |
| Skin irritation | - | 0.7844 | 78.44% |
| Skin corrosion | - | 0.9103 | 91.03% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6893 | 68.93% |
| Micronuclear | + | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.5931 | 59.31% |
| skin sensitisation | - | 0.8329 | 83.29% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7549 | 75.49% |
| Acute Oral Toxicity (c) | III | 0.5503 | 55.03% |
| Estrogen receptor binding | + | 0.6373 | 63.73% |
| Androgen receptor binding | + | 0.6982 | 69.82% |
| Thyroid receptor binding | + | 0.6046 | 60.46% |
| Glucocorticoid receptor binding | + | 0.5743 | 57.43% |
| Aromatase binding | + | 0.5256 | 52.56% |
| PPAR gamma | + | 0.7670 | 76.70% |
| Honey bee toxicity | - | 0.8385 | 83.85% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9485 | 94.85% |
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 | 98.50% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.47% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.65% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 93.74% | 90.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.18% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.83% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.96% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.42% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.21% | 96.47% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.99% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.87% | 92.97% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.72% | 82.69% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.43% | 90.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.24% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.83% | 89.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.65% | 93.65% |
| CHEMBL5028 | O14672 | ADAM10 | 81.24% | 97.50% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 80.04% | 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 | 74950449 |
| LOTUS | LTS0035823 |
| wikiData | Q105105181 |