7-Benzyl-4-butan-2-yl-4-hydroxy-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione
| Internal ID | ac048b08-693e-4dcd-8a1b-d6bce8d32c19 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Pyrimidones |
| IUPAC Name | 7-benzyl-4-butan-2-yl-4-hydroxy-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H23N3O4/c1-3-14(2)22(28)21-23-19-16(11-7-8-12-29-19)20(27)25(21)17(18(26)24-22)13-15-9-5-4-6-10-15/h4-12,14,17,28H,3,13H2,1-2H3,(H,24,26) |
| InChI Key | QSTWWSSMFYPLHS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H23N3O4 |
| Molecular Weight | 393.40 g/mol |
| Exact Mass | 393.16885622 g/mol |
| Topological Polar Surface Area (TPSA) | 91.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 7-Benzyl-4-butan-2-yl-4-hydroxy-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/c440d190-861c-11ee-bbc0-9ffcab0c7002.jpg "2D Structure of 7-Benzyl-4-butan-2-yl-4-hydroxy-15-oxa-2,5,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2,11,13-tetraene-6,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9684 | 96.84% |
| Caco-2 | - | 0.5612 | 56.12% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4483 | 44.83% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8678 | 86.78% |
| OATP1B3 inhibitior | + | 0.9405 | 94.05% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.9133 | 91.33% |
| BSEP inhibitior | + | 0.7994 | 79.94% |
| P-glycoprotein inhibitior | + | 0.6046 | 60.46% |
| P-glycoprotein substrate | + | 0.5063 | 50.63% |
| CYP3A4 substrate | + | 0.6327 | 63.27% |
| CYP2C9 substrate | - | 0.6016 | 60.16% |
| CYP2D6 substrate | - | 0.8644 | 86.44% |
| CYP3A4 inhibition | - | 0.8425 | 84.25% |
| CYP2C9 inhibition | - | 0.6285 | 62.85% |
| CYP2C19 inhibition | - | 0.6499 | 64.99% |
| CYP2D6 inhibition | - | 0.8834 | 88.34% |
| CYP1A2 inhibition | - | 0.5579 | 55.79% |
| CYP2C8 inhibition | + | 0.6652 | 66.52% |
| CYP inhibitory promiscuity | - | 0.7864 | 78.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6264 | 62.64% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9815 | 98.15% |
| Skin irritation | - | 0.8088 | 80.88% |
| Skin corrosion | - | 0.9431 | 94.31% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7287 | 72.87% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5856 | 58.56% |
| skin sensitisation | - | 0.8792 | 87.92% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6385 | 63.85% |
| Acute Oral Toxicity (c) | III | 0.5472 | 54.72% |
| Estrogen receptor binding | + | 0.5905 | 59.05% |
| Androgen receptor binding | + | 0.6015 | 60.15% |
| Thyroid receptor binding | - | 0.5342 | 53.42% |
| Glucocorticoid receptor binding | + | 0.6897 | 68.97% |
| Aromatase binding | + | 0.6676 | 66.76% |
| PPAR gamma | + | 0.6023 | 60.23% |
| Honey bee toxicity | - | 0.9245 | 92.45% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8491 | 84.91% |
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 | 98.61% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.93% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.92% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.97% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.68% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.60% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.29% | 95.50% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.24% | 90.17% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.03% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.86% | 97.25% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.14% | 85.11% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.11% | 93.65% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.74% | 97.64% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.29% | 95.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.12% | 95.56% |
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 | 75297940 |
| LOTUS | LTS0194612 |
| wikiData | Q104196169 |