(3S,11aS)-1,2,3,11a-Tetrahydro-3,8-dihydroxy-7-methoxy-5H-pyrrolo(2,1-c)(1,4)benzodiazepin-5-one
| Internal ID | 7ce8aec3-536e-4309-bfe8-9c1ea7271ef0 |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines > Pyrrolo[2,1-c][1,4]benzodiazepines |
| IUPAC Name | (6aS,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14N2O4/c1-19-11-4-8-9(5-10(11)16)14-6-7-2-3-12(17)15(7)13(8)18/h4-7,12,16-17H,2-3H2,1H3/t7-,12-/m0/s1 |
| InChI Key | FXMOIYLVKOALHC-MADCSZMMSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C13H14N2O4 |
| Molecular Weight | 262.26 g/mol |
| Exact Mass | 262.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 82.40 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.04 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| 59593-16-7 |
| 5H-Pyrrolo(2,1-c)(1,4)benzodiazepin-5-one, 1,2,3,11a-tetrahydro-3,8-dihydroxy-7-methoxy-, (3S-trans)- |
| Antibiotic MC-916-A |
| MC-916-A |
| (6aS,9S)-3,9-dihydroxy-2-methoxy-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-11-one |
| CHEMBL508445 |
| DTXSID80208264 |
| FXMOIYLVKOALHC-MADCSZMMSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9519 | 95.19% |
| Caco-2 | + | 0.8036 | 80.36% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6535 | 65.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9503 | 95.03% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6893 | 68.93% |
| BSEP inhibitior | - | 0.7711 | 77.11% |
| P-glycoprotein inhibitior | - | 0.9576 | 95.76% |
| P-glycoprotein substrate | - | 0.6535 | 65.35% |
| CYP3A4 substrate | + | 0.5411 | 54.11% |
| CYP2C9 substrate | - | 0.7855 | 78.55% |
| CYP2D6 substrate | - | 0.8134 | 81.34% |
| CYP3A4 inhibition | + | 0.5215 | 52.15% |
| CYP2C9 inhibition | - | 0.8611 | 86.11% |
| CYP2C19 inhibition | - | 0.7708 | 77.08% |
| CYP2D6 inhibition | - | 0.8383 | 83.83% |
| CYP1A2 inhibition | - | 0.6056 | 60.56% |
| CYP2C8 inhibition | - | 0.8141 | 81.41% |
| CYP inhibitory promiscuity | - | 0.7488 | 74.88% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5968 | 59.68% |
| Eye corrosion | - | 0.9849 | 98.49% |
| Eye irritation | - | 0.6854 | 68.54% |
| Skin irritation | - | 0.7783 | 77.83% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6358 | 63.58% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5053 | 50.53% |
| skin sensitisation | - | 0.8665 | 86.65% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5851 | 58.51% |
| Acute Oral Toxicity (c) | III | 0.6069 | 60.69% |
| Estrogen receptor binding | + | 0.6639 | 66.39% |
| Androgen receptor binding | - | 0.6865 | 68.65% |
| Thyroid receptor binding | + | 0.6366 | 63.66% |
| Glucocorticoid receptor binding | + | 0.6899 | 68.99% |
| Aromatase binding | - | 0.4879 | 48.79% |
| PPAR gamma | - | 0.5976 | 59.76% |
| Honey bee toxicity | - | 0.9121 | 91.21% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5249 | 52.49% |
| Fish aquatic toxicity | - | 0.7482 | 74.82% |
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 | 95.08% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 91.99% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.59% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.72% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.12% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.02% | 94.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.12% | 91.11% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 88.54% | 95.53% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.43% | 99.23% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.29% | 98.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.97% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.65% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.30% | 95.89% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.21% | 99.15% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.71% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.26% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.94% | 96.77% |
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 | 151569 |
| LOTUS | LTS0197954 |
| wikiData | Q75065496 |