[16-Acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate
| Internal ID | 620bb286-af89-404e-b0c9-8b940677aed3 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles |
| IUPAC Name | [16-acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H25N3O5/c1-11(2)9-15-19(28)24-17(18(27)22-15)10-21(29-13(4)26)14-7-5-6-8-16(14)23(12(3)25)20(21)24/h5-8,11,15,17,20H,9-10H2,1-4H3,(H,22,27) |
| InChI Key | RYCLFSRDBHDCQK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H25N3O5 |
| Molecular Weight | 399.40 g/mol |
| Exact Mass | 399.17942091 g/mol |
| Topological Polar Surface Area (TPSA) | 96.00 Ų |
| XlogP | 1.30 |
| Atomic LogP (AlogP) | 1.28 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [16-Acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/33293b30-85c0-11ee-867f-259d2c3b2e19.jpg "2D Structure of [16-Acetyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9764 | 97.64% |
| Caco-2 | + | 0.6163 | 61.63% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.6655 | 66.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8861 | 88.61% |
| OATP1B3 inhibitior | + | 0.9329 | 93.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8214 | 82.14% |
| BSEP inhibitior | + | 0.8097 | 80.97% |
| P-glycoprotein inhibitior | - | 0.4561 | 45.61% |
| P-glycoprotein substrate | + | 0.7545 | 75.45% |
| CYP3A4 substrate | + | 0.6277 | 62.77% |
| CYP2C9 substrate | - | 0.5493 | 54.93% |
| CYP2D6 substrate | - | 0.8197 | 81.97% |
| CYP3A4 inhibition | - | 0.7349 | 73.49% |
| CYP2C9 inhibition | - | 0.5121 | 51.21% |
| CYP2C19 inhibition | + | 0.6193 | 61.93% |
| CYP2D6 inhibition | - | 0.8458 | 84.58% |
| CYP1A2 inhibition | + | 0.5085 | 50.85% |
| CYP2C8 inhibition | - | 0.7225 | 72.25% |
| CYP inhibitory promiscuity | + | 0.6429 | 64.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5795 | 57.95% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.9839 | 98.39% |
| Skin irritation | - | 0.8116 | 81.16% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | + | 0.5730 | 57.30% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5533 | 55.33% |
| skin sensitisation | - | 0.8750 | 87.50% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.6412 | 64.12% |
| Acute Oral Toxicity (c) | III | 0.5656 | 56.56% |
| Estrogen receptor binding | + | 0.5615 | 56.15% |
| Androgen receptor binding | + | 0.6742 | 67.42% |
| Thyroid receptor binding | - | 0.4925 | 49.25% |
| Glucocorticoid receptor binding | + | 0.5604 | 56.04% |
| Aromatase binding | - | 0.6178 | 61.78% |
| PPAR gamma | + | 0.6600 | 66.00% |
| Honey bee toxicity | - | 0.8623 | 86.23% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8221 | 82.21% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.64% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.59% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.32% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.00% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.48% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.40% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.33% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.48% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.87% | 97.09% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 85.33% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.38% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.91% | 90.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.04% | 97.14% |
| CHEMBL5028 | O14672 | ADAM10 | 81.03% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44156391 |
| LOTUS | LTS0178715 |
| wikiData | Q104197060 |