3-((1-Hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxoindolin-3-yl)methyl)-1-methyl-3,4-dihydrobenzo[e][1,4]diazepine-2,5-dione
| Internal ID | d84b9798-75b3-445f-bace-a4cc1fa54f63 |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines |
| IUPAC Name | 3-[[1-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxoindol-3-yl]methyl]-1-methyl-3,4-dihydro-1,4-benzodiazepine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H25N3O4/c1-5-23(2,3)24(16-11-7-9-13-19(16)27(31)22(24)30)14-17-21(29)26(4)18-12-8-6-10-15(18)20(28)25-17/h5-13,17,31H,1,14H2,2-4H3,(H,25,28) |
| InChI Key | CAIGWSRMYOIDFV-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C24H25N3O4 |
| Molecular Weight | 419.50 g/mol |
| Exact Mass | 419.18450629 g/mol |
| Topological Polar Surface Area (TPSA) | 90.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.04 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-((1-Hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxoindolin-3-yl)methyl)-1-methyl-3,4-dihydrobenzo[e][1,4]diazepine-2,5-dione](https://plantaedb.com/storage/docs/compounds/2023/11/94d62210-8675-11ee-ab7d-c37482e97892.jpg "2D Structure of 3-((1-Hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxoindolin-3-yl)methyl)-1-methyl-3,4-dihydrobenzo[e][1,4]diazepine-2,5-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7325 | 73.25% |
| Caco-2 | - | 0.5828 | 58.28% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4824 | 48.24% |
| OATP2B1 inhibitior | - | 0.7119 | 71.19% |
| OATP1B1 inhibitior | + | 0.8321 | 83.21% |
| OATP1B3 inhibitior | + | 0.9342 | 93.42% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8318 | 83.18% |
| BSEP inhibitior | + | 0.7491 | 74.91% |
| P-glycoprotein inhibitior | + | 0.5719 | 57.19% |
| P-glycoprotein substrate | - | 0.5742 | 57.42% |
| CYP3A4 substrate | + | 0.6295 | 62.95% |
| CYP2C9 substrate | - | 0.8134 | 81.34% |
| CYP2D6 substrate | - | 0.8681 | 86.81% |
| CYP3A4 inhibition | + | 0.6076 | 60.76% |
| CYP2C9 inhibition | - | 0.6446 | 64.46% |
| CYP2C19 inhibition | - | 0.6280 | 62.80% |
| CYP2D6 inhibition | - | 0.8476 | 84.76% |
| CYP1A2 inhibition | - | 0.7573 | 75.73% |
| CYP2C8 inhibition | - | 0.7473 | 74.73% |
| CYP inhibitory promiscuity | - | 0.5587 | 55.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7500 | 75.00% |
| Carcinogenicity (trinary) | Non-required | 0.5149 | 51.49% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.9538 | 95.38% |
| Skin irritation | - | 0.7647 | 76.47% |
| Skin corrosion | - | 0.9206 | 92.06% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7071 | 70.71% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8351 | 83.51% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.6814 | 68.14% |
| Acute Oral Toxicity (c) | III | 0.5908 | 59.08% |
| Estrogen receptor binding | + | 0.6434 | 64.34% |
| Androgen receptor binding | + | 0.6529 | 65.29% |
| Thyroid receptor binding | + | 0.6352 | 63.52% |
| Glucocorticoid receptor binding | - | 0.5252 | 52.52% |
| Aromatase binding | + | 0.6037 | 60.37% |
| PPAR gamma | + | 0.6958 | 69.58% |
| Honey bee toxicity | - | 0.8282 | 82.82% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 | 98.83% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.02% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.10% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.94% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.98% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.45% | 94.75% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.25% | 97.25% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.96% | 93.40% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.00% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.44% | 90.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.85% | 80.78% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.06% | 85.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.87% | 99.23% |
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 | 102339291 |
| LOTUS | LTS0028683 |
| wikiData | Q77514906 |