14-Imino-6-oxa-2,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16)-trien-13-one
| Internal ID | 42bfecc1-c74b-46d9-b2d6-581fe3bbd6f3 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines > Pyrrolo[4,3,2-de]quinolines |
| IUPAC Name | 14-imino-6-oxa-2,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16)-trien-13-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H13N3O2/c14-8-5-9-11-7(6-15-12(11)13(8)17)4-10-16(9)2-1-3-18-10/h5-6,10,14-15H,1-4H2 |
| InChI Key | CLAPNKMEQIYQLC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H13N3O2 |
| Molecular Weight | 243.26 g/mol |
| Exact Mass | 243.100776666 g/mol |
| Topological Polar Surface Area (TPSA) | 69.20 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 14-Imino-6-oxa-2,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16)-trien-13-one](https://plantaedb.com/storage/docs/compounds/2023/11/14-imino-6-oxa-211-diazatetracyclo76102701216hexadeca-11591216-trien-13-one.jpg "2D Structure of 14-Imino-6-oxa-2,11-diazatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9,12(16)-trien-13-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9763 | 97.63% |
| Caco-2 | + | 0.6115 | 61.15% |
| Blood Brain Barrier | + | 0.6379 | 63.79% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7370 | 73.70% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.9239 | 92.39% |
| OATP1B3 inhibitior | + | 0.9378 | 93.78% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5359 | 53.59% |
| BSEP inhibitior | - | 0.8982 | 89.82% |
| P-glycoprotein inhibitior | - | 0.9519 | 95.19% |
| P-glycoprotein substrate | - | 0.6724 | 67.24% |
| CYP3A4 substrate | + | 0.5620 | 56.20% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8086 | 80.86% |
| CYP3A4 inhibition | - | 0.6276 | 62.76% |
| CYP2C9 inhibition | - | 0.7635 | 76.35% |
| CYP2C19 inhibition | - | 0.7153 | 71.53% |
| CYP2D6 inhibition | - | 0.8805 | 88.05% |
| CYP1A2 inhibition | - | 0.5098 | 50.98% |
| CYP2C8 inhibition | - | 0.8250 | 82.50% |
| CYP inhibitory promiscuity | + | 0.6178 | 61.78% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6002 | 60.02% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.8325 | 83.25% |
| Skin irritation | - | 0.7677 | 76.77% |
| Skin corrosion | - | 0.9222 | 92.22% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4233 | 42.33% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.8398 | 83.98% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7539 | 75.39% |
| Acute Oral Toxicity (c) | III | 0.5337 | 53.37% |
| Estrogen receptor binding | + | 0.5415 | 54.15% |
| Androgen receptor binding | - | 0.4935 | 49.35% |
| Thyroid receptor binding | - | 0.5256 | 52.56% |
| Glucocorticoid receptor binding | + | 0.6064 | 60.64% |
| Aromatase binding | + | 0.5786 | 57.86% |
| PPAR gamma | + | 0.6198 | 61.98% |
| Honey bee toxicity | - | 0.7051 | 70.51% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.6627 | 66.27% |
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 | 96.46% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 92.86% | 93.99% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 92.43% | 80.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.00% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.76% | 97.09% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 91.22% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.19% | 91.11% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 90.36% | 96.31% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.95% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.11% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.92% | 96.09% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.31% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.80% | 89.00% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.79% | 95.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.26% | 94.45% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 86.25% | 81.14% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 85.14% | 94.66% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.83% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.17% | 93.04% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 83.38% | 96.39% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.78% | 99.23% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.75% | 92.12% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.63% | 100.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 82.30% | 80.96% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.88% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162941947 |
| LOTUS | LTS0014453 |
| wikiData | Q104963125 |