11-Hydroxy-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-10-one
| Internal ID | 1cec325e-a9bf-4449-9361-df734d9aec79 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines |
| IUPAC Name | 11-hydroxy-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-10-one |
| SMILES (Canonical) | C1=CC=C2C(=C1)C3=NC=CC4=C3C(=N2)C(=O)C(=C4)O |
| SMILES (Isomeric) | C1=CC=C2C(=C1)C3=NC=CC4=C3C(=N2)C(=O)C(=C4)O |
| InChI | InChI=1S/C15H8N2O2/c18-11-7-8-5-6-16-13-9-3-1-2-4-10(9)17-14(12(8)13)15(11)19/h1-7,18H |
| InChI Key | GXVPWMPCJURZGF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H8N2O2 |
| Molecular Weight | 248.24 g/mol |
| Exact Mass | 248.058577502 g/mol |
| Topological Polar Surface Area (TPSA) | 63.10 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.88 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 11-Hydroxy-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-10-one](https://plantaedb.com/storage/docs/compounds/2023/11/11-hydroxy-816-diazatetracyclo77102701317heptadeca-116246811131714-octaen-10-one.jpg "2D Structure of 11-Hydroxy-8,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,8,11,13(17),14-octaen-10-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | - | 0.6541 | 65.41% |
| Blood Brain Barrier | + | 0.7379 | 73.79% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5183 | 51.83% |
| OATP2B1 inhibitior | - | 0.8629 | 86.29% |
| OATP1B1 inhibitior | + | 0.9542 | 95.42% |
| OATP1B3 inhibitior | + | 0.9567 | 95.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5646 | 56.46% |
| P-glycoprotein inhibitior | - | 0.9085 | 90.85% |
| P-glycoprotein substrate | - | 0.8959 | 89.59% |
| CYP3A4 substrate | + | 0.5070 | 50.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8702 | 87.02% |
| CYP3A4 inhibition | - | 0.7959 | 79.59% |
| CYP2C9 inhibition | - | 0.5098 | 50.98% |
| CYP2C19 inhibition | + | 0.6474 | 64.74% |
| CYP2D6 inhibition | - | 0.8738 | 87.38% |
| CYP1A2 inhibition | + | 0.7578 | 75.78% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5316 | 53.16% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9330 | 93.30% |
| Carcinogenicity (trinary) | Non-required | 0.7026 | 70.26% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | + | 0.5871 | 58.71% |
| Skin irritation | - | 0.7038 | 70.38% |
| Skin corrosion | - | 0.9744 | 97.44% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8497 | 84.97% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.7728 | 77.28% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4806 | 48.06% |
| Acute Oral Toxicity (c) | III | 0.3504 | 35.04% |
| Estrogen receptor binding | + | 0.8466 | 84.66% |
| Androgen receptor binding | + | 0.7769 | 77.69% |
| Thyroid receptor binding | + | 0.7524 | 75.24% |
| Glucocorticoid receptor binding | + | 0.9521 | 95.21% |
| Aromatase binding | + | 0.9398 | 93.98% |
| PPAR gamma | + | 0.9212 | 92.12% |
| Honey bee toxicity | - | 0.9128 | 91.28% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.6021 | 60.21% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.55% | 85.14% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.89% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.01% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.48% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.39% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.29% | 95.56% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 90.31% | 96.67% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.38% | 94.00% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.31% | 92.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.96% | 98.95% |
| CHEMBL1868 | P17948 | Vascular endothelial growth factor receptor 1 | 87.86% | 96.47% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 85.86% | 97.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.94% | 93.99% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.92% | 83.57% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.91% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.35% | 99.15% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.17% | 95.83% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162926898 |
| LOTUS | LTS0268181 |
| wikiData | Q105023427 |