2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
| Internal ID | 0c577e01-f6bf-4f82-b45f-041ba5d086d9 |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines |
| IUPAC Name | 2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14N2O3/c1-18-8-4-5-10-9(7-8)13(17)15-6-2-3-11(15)12(16)14-10/h4-5,7,11H,2-3,6H2,1H3,(H,14,16) |
| InChI Key | HRVFFCPZDFNCMR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H14N2O3 |
| Molecular Weight | 246.26 g/mol |
| Exact Mass | 246.10044231 g/mol |
| Topological Polar Surface Area (TPSA) | 58.60 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione](https://plantaedb.com/storage/docs/compounds/2023/11/2-methoxy-6a789-tetrahydro-5h-pyrrolo21-c14benzodiazepine-611-dione.jpg "2D Structure of 2-methoxy-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9854 | 98.54% |
| Caco-2 | + | 0.8599 | 85.99% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8098 | 80.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9359 | 93.59% |
| OATP1B3 inhibitior | + | 0.9446 | 94.46% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6530 | 65.30% |
| P-glycoprotein inhibitior | - | 0.9652 | 96.52% |
| P-glycoprotein substrate | - | 0.6984 | 69.84% |
| CYP3A4 substrate | + | 0.5990 | 59.90% |
| CYP2C9 substrate | - | 0.6079 | 60.79% |
| CYP2D6 substrate | - | 0.8220 | 82.20% |
| CYP3A4 inhibition | - | 0.6070 | 60.70% |
| CYP2C9 inhibition | - | 0.8129 | 81.29% |
| CYP2C19 inhibition | - | 0.7412 | 74.12% |
| CYP2D6 inhibition | - | 0.7540 | 75.40% |
| CYP1A2 inhibition | + | 0.5742 | 57.42% |
| CYP2C8 inhibition | - | 0.8834 | 88.34% |
| CYP inhibitory promiscuity | - | 0.6574 | 65.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6959 | 69.59% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9010 | 90.10% |
| Skin irritation | - | 0.8102 | 81.02% |
| Skin corrosion | - | 0.9459 | 94.59% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3735 | 37.35% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.5022 | 50.22% |
| skin sensitisation | - | 0.9131 | 91.31% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.6130 | 61.30% |
| Acute Oral Toxicity (c) | III | 0.6996 | 69.96% |
| Estrogen receptor binding | + | 0.6462 | 64.62% |
| Androgen receptor binding | + | 0.7228 | 72.28% |
| Thyroid receptor binding | + | 0.5819 | 58.19% |
| Glucocorticoid receptor binding | + | 0.5594 | 55.94% |
| Aromatase binding | - | 0.7302 | 73.02% |
| PPAR gamma | + | 0.5215 | 52.15% |
| Honey bee toxicity | - | 0.9340 | 93.40% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.3903 | 39.03% |
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 | 97.78% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.02% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.76% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.49% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.14% | 95.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 93.46% | 93.40% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 93.40% | 97.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.26% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.64% | 91.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 91.44% | 93.03% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.29% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.85% | 94.00% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 88.65% | 99.18% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.28% | 93.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.21% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.16% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.89% | 95.93% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 83.80% | 92.97% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 83.53% | 92.67% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.21% | 90.24% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.75% | 97.14% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.71% | 98.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.67% | 82.69% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 81.42% | 95.53% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.01% | 85.14% |
| CHEMBL2146302 | O94925 | Glutaminase kidney isoform, mitochondrial | 80.26% | 100.00% |
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 | 21291955 |
| LOTUS | LTS0048995 |
| wikiData | Q104168332 |