10,19-Dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate
| Internal ID | 55e7bf8a-7e32-4618-ae05-db14762c4cff |
| Taxonomy | Organoheterocyclic compounds > Benzodiazepines > 1,4-benzodiazepines > Pyrrolo[2,1-c][1,4]benzodiazepines |
| IUPAC Name | 10,19-dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate |
| SMILES (Canonical) | COC1=CC2=C(C=C1)N3C(=[N+]4C=CC(=CC4=C(C3=O)[O-])OC)C5CCCN5C2=O |
| SMILES (Isomeric) | COC1=CC2=C(C=C1)N3C(=[N+]4C=CC(=CC4=C(C3=O)[O-])OC)C5CCCN5C2=O |
| InChI | InChI=1S/C21H19N3O5/c1-28-12-5-6-15-14(10-12)20(26)23-8-3-4-16(23)19-22-9-7-13(29-2)11-17(22)18(25)21(27)24(15)19/h5-7,9-11,16H,3-4,8H2,1-2H3 |
| InChI Key | GOJYLVXDLUYFTI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H19N3O5 |
| Molecular Weight | 393.40 g/mol |
| Exact Mass | 393.13247072 g/mol |
| Topological Polar Surface Area (TPSA) | 85.20 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 10,19-Dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate](https://plantaedb.com/storage/docs/compounds/2023/11/633ca220-7fed-11ee-b9ae-d158e22dcf0d.jpg "2D Structure of 10,19-Dimethoxy-7,15-dioxo-6,14-diaza-22-azoniapentacyclo[12.8.0.02,6.08,13.017,22]docosa-1(22),8(13),9,11,16,18,20-heptaen-16-olate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9031 | 90.31% |
| Caco-2 | + | 0.6499 | 64.99% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7323 | 73.23% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8792 | 87.92% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6890 | 68.90% |
| BSEP inhibitior | + | 0.8915 | 89.15% |
| P-glycoprotein inhibitior | + | 0.6538 | 65.38% |
| P-glycoprotein substrate | - | 0.5903 | 59.03% |
| CYP3A4 substrate | + | 0.6451 | 64.51% |
| CYP2C9 substrate | + | 0.5996 | 59.96% |
| CYP2D6 substrate | - | 0.8608 | 86.08% |
| CYP3A4 inhibition | - | 0.8843 | 88.43% |
| CYP2C9 inhibition | - | 0.7948 | 79.48% |
| CYP2C19 inhibition | - | 0.7795 | 77.95% |
| CYP2D6 inhibition | - | 0.9420 | 94.20% |
| CYP1A2 inhibition | + | 0.6345 | 63.45% |
| CYP2C8 inhibition | - | 0.7094 | 70.94% |
| CYP inhibitory promiscuity | - | 0.6183 | 61.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6106 | 61.06% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9834 | 98.34% |
| Skin irritation | - | 0.8190 | 81.90% |
| Skin corrosion | - | 0.9518 | 95.18% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6982 | 69.82% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5802 | 58.02% |
| skin sensitisation | - | 0.9122 | 91.22% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5439 | 54.39% |
| Acute Oral Toxicity (c) | III | 0.7135 | 71.35% |
| Estrogen receptor binding | + | 0.6679 | 66.79% |
| Androgen receptor binding | + | 0.7437 | 74.37% |
| Thyroid receptor binding | + | 0.6488 | 64.88% |
| Glucocorticoid receptor binding | + | 0.8860 | 88.60% |
| Aromatase binding | - | 0.5748 | 57.48% |
| PPAR gamma | + | 0.7672 | 76.72% |
| Honey bee toxicity | - | 0.8542 | 85.42% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.6476 | 64.76% |
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 | 97.86% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.64% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.55% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 95.04% | 95.89% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 94.00% | 93.40% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 91.37% | 99.18% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.31% | 86.33% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.57% | 93.31% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.49% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.41% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.18% | 90.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.78% | 96.77% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 87.41% | 97.05% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 86.43% | 90.24% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.03% | 94.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.79% | 92.67% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.76% | 97.14% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.69% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.03% | 93.99% |
| CHEMBL4940 | P07195 | L-lactate dehydrogenase B chain | 80.77% | 95.53% |
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 | 85225731 |
| LOTUS | LTS0003841 |
| wikiData | Q105014091 |