Limazepine E
| Internal ID | 3a001e50-afa7-4ae0-9bac-3bd6c9c5534a |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines |
| IUPAC Name | (6aS,8E)-8-ethylidene-4-hydroxy-3-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one |
| SMILES (Canonical) | CC=C1CC2C=NC3=C(C=CC(=C3O)OC)C(=O)N2C1 |
| SMILES (Isomeric) | C/C=C/1\C[C@H]2C=NC3=C(C=CC(=C3O)OC)C(=O)N2C1 |
| InChI | InChI=1S/C15H16N2O3/c1-3-9-6-10-7-16-13-11(15(19)17(10)8-9)4-5-12(20-2)14(13)18/h3-5,7,10,18H,6,8H2,1-2H3/b9-3+/t10-/m0/s1 |
| InChI Key | FOMJEHKAWAOFOV-RZCNENHTSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C15H16N2O3 |
| Molecular Weight | 272.30 g/mol |
| Exact Mass | 272.11609238 g/mol |
| Topological Polar Surface Area (TPSA) | 62.10 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 2.28 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| (6aS,8E)-8-ethylidene-4-hydroxy-3-methoxy-7,9-dihydro-6aH-pyrrolo(2,1-c)(1,4)benzodiazepin-11-one |
| (6aS,8E)-8-ethylidene-4-hydroxy-3-methoxy-7,9-dihydro-6aH-pyrrolo[2,1-c][1,4]benzodiazepin-11-one |
| RefChem:153460 |
| 1143525-65-8 |
| CHEMBL550498 |
| CHEBI:217072 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9847 | 98.47% |
| Caco-2 | + | 0.8401 | 84.01% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6653 | 66.53% |
| OATP2B1 inhibitior | - | 0.8531 | 85.31% |
| OATP1B1 inhibitior | + | 0.8869 | 88.69% |
| OATP1B3 inhibitior | + | 0.9381 | 93.81% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.7231 | 72.31% |
| P-glycoprotein inhibitior | - | 0.9579 | 95.79% |
| P-glycoprotein substrate | - | 0.5228 | 52.28% |
| CYP3A4 substrate | + | 0.5834 | 58.34% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8266 | 82.66% |
| CYP3A4 inhibition | - | 0.5485 | 54.85% |
| CYP2C9 inhibition | - | 0.7233 | 72.33% |
| CYP2C19 inhibition | - | 0.6627 | 66.27% |
| CYP2D6 inhibition | - | 0.8008 | 80.08% |
| CYP1A2 inhibition | + | 0.6313 | 63.13% |
| CYP2C8 inhibition | - | 0.6206 | 62.06% |
| CYP inhibitory promiscuity | - | 0.6476 | 64.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.6446 | 64.46% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.8489 | 84.89% |
| Skin irritation | - | 0.7588 | 75.88% |
| Skin corrosion | - | 0.9340 | 93.40% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7136 | 71.36% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8386 | 83.86% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.6396 | 63.96% |
| Acute Oral Toxicity (c) | III | 0.6335 | 63.35% |
| Estrogen receptor binding | - | 0.6523 | 65.23% |
| Androgen receptor binding | - | 0.6252 | 62.52% |
| Thyroid receptor binding | + | 0.6335 | 63.35% |
| Glucocorticoid receptor binding | + | 0.7626 | 76.26% |
| Aromatase binding | + | 0.6067 | 60.67% |
| PPAR gamma | + | 0.6422 | 64.22% |
| Honey bee toxicity | - | 0.8466 | 84.66% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9183 | 91.83% |
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 | 96.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.49% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.31% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.26% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.39% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.01% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.97% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.28% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.60% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.14% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.11% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.65% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.01% | 94.45% |
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 | 42639507 |
| LOTUS | LTS0092170 |
| wikiData | Q104998834 |