11-Hydroxy-2H-benzo(c)pyrano(2,3-h)cinnolin-2-one
| Internal ID | e503c45d-182b-4d8e-866d-9126e85797f1 |
| Taxonomy | Phenylpropanoids and polyketides > Coumarins and derivatives |
| IUPAC Name | 11-hydroxychromeno[5,6-c]cinnolin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H8N2O3/c18-11-7-12-9(5-6-13(19)20-12)15-14(11)8-3-1-2-4-10(8)16-17-15/h1-7,18H |
| InChI Key | WNQBVKOXDIYRFH-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C15H8N2O3 |
| Molecular Weight | 264.23 g/mol |
| Exact Mass | 264.05349212 g/mol |
| Topological Polar Surface Area (TPSA) | 72.30 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 89915-35-5 |
| 2H-Benzo(c)pyrano(2,3-h)cinnolin-2-one, 11-hydroxy- |
| 2H-Benzo[c]pyrano[2,3-h]cinnolin-2-one, 11-hydroxy- |
| DTXSID001009047 |
| AKOS040753232 |
| 11-Hydroxy-2H-Benzo(c)pyrano(2,3-h)cinnolin-2-one |
| 2H-Benzo[c]pyrano[2,3-h]cinnoline-2,11(5H)-dione |
| 11-Hydroxy-2H-benzo[c]pyrano[2,3-h]cinnolin-2-one, 9CI |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.5495 | 54.95% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7126 | 71.26% |
| OATP2B1 inhibitior | - | 0.7154 | 71.54% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.9643 | 96.43% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6015 | 60.15% |
| P-glycoprotein inhibitior | - | 0.7290 | 72.90% |
| P-glycoprotein substrate | - | 0.9087 | 90.87% |
| CYP3A4 substrate | + | 0.5203 | 52.03% |
| CYP2C9 substrate | - | 0.6296 | 62.96% |
| CYP2D6 substrate | - | 0.8700 | 87.00% |
| CYP3A4 inhibition | - | 0.7533 | 75.33% |
| CYP2C9 inhibition | - | 0.9139 | 91.39% |
| CYP2C19 inhibition | - | 0.7842 | 78.42% |
| CYP2D6 inhibition | - | 0.8983 | 89.83% |
| CYP1A2 inhibition | + | 0.8939 | 89.39% |
| CYP2C8 inhibition | + | 0.5291 | 52.91% |
| CYP inhibitory promiscuity | - | 0.9551 | 95.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5713 | 57.13% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.5069 | 50.69% |
| Skin irritation | - | 0.6800 | 68.00% |
| Skin corrosion | - | 0.9803 | 98.03% |
| Ames mutagenesis | + | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7326 | 73.26% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8254 | 82.54% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.6572 | 65.72% |
| Acute Oral Toxicity (c) | III | 0.6134 | 61.34% |
| Estrogen receptor binding | + | 0.9324 | 93.24% |
| Androgen receptor binding | + | 0.7721 | 77.21% |
| Thyroid receptor binding | + | 0.6630 | 66.30% |
| Glucocorticoid receptor binding | + | 0.9599 | 95.99% |
| Aromatase binding | + | 0.9261 | 92.61% |
| PPAR gamma | + | 0.9605 | 96.05% |
| Honey bee toxicity | - | 0.7946 | 79.46% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4937 | 49.37% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.24% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.05% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.60% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.38% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 91.09% | 93.99% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.81% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.67% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.61% | 93.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 88.25% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.80% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.32% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.22% | 99.15% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.09% | 80.78% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.12% | 98.75% |
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 | 135554414 |
| LOTUS | LTS0015976 |
| wikiData | Q104248937 |