6-(Hydroxymethyl)-2,2-dimethylpyrano[3,2-c]quinolin-5-one
| Internal ID | 93c059e2-cc09-41e7-80ae-32e266e0ca50 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Pyranoquinolines |
| IUPAC Name | 6-(hydroxymethyl)-2,2-dimethylpyrano[3,2-c]quinolin-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H15NO3/c1-15(2)8-7-11-13(19-15)10-5-3-4-6-12(10)16(9-17)14(11)18/h3-8,17H,9H2,1-2H3 |
| InChI Key | LIFFPBRSTQSZSP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H15NO3 |
| Molecular Weight | 257.28 g/mol |
| Exact Mass | 257.10519334 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 6-(Hydroxymethyl)-2,2-dimethylpyrano[3,2-c]quinolin-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-hydroxymethyl-22-dimethylpyrano32-cquinolin-5-one.jpg "2D Structure of 6-(Hydroxymethyl)-2,2-dimethylpyrano[3,2-c]quinolin-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9734 | 97.34% |
| Caco-2 | + | 0.8384 | 83.84% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6215 | 62.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8914 | 89.14% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8566 | 85.66% |
| BSEP inhibitior | - | 0.7111 | 71.11% |
| P-glycoprotein inhibitior | - | 0.8239 | 82.39% |
| P-glycoprotein substrate | - | 0.7774 | 77.74% |
| CYP3A4 substrate | + | 0.6127 | 61.27% |
| CYP2C9 substrate | - | 0.7936 | 79.36% |
| CYP2D6 substrate | - | 0.8462 | 84.62% |
| CYP3A4 inhibition | - | 0.5126 | 51.26% |
| CYP2C9 inhibition | - | 0.7708 | 77.08% |
| CYP2C19 inhibition | + | 0.5517 | 55.17% |
| CYP2D6 inhibition | - | 0.8049 | 80.49% |
| CYP1A2 inhibition | + | 0.7995 | 79.95% |
| CYP2C8 inhibition | - | 0.7819 | 78.19% |
| CYP inhibitory promiscuity | + | 0.6409 | 64.09% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5315 | 53.15% |
| Eye corrosion | - | 0.9881 | 98.81% |
| Eye irritation | + | 0.8071 | 80.71% |
| Skin irritation | - | 0.8139 | 81.39% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5089 | 50.89% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5860 | 58.60% |
| skin sensitisation | - | 0.8214 | 82.14% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5691 | 56.91% |
| Acute Oral Toxicity (c) | III | 0.6628 | 66.28% |
| Estrogen receptor binding | + | 0.9007 | 90.07% |
| Androgen receptor binding | - | 0.5528 | 55.28% |
| Thyroid receptor binding | + | 0.6046 | 60.46% |
| Glucocorticoid receptor binding | + | 0.6139 | 61.39% |
| Aromatase binding | + | 0.5695 | 56.95% |
| PPAR gamma | + | 0.6301 | 63.01% |
| Honey bee toxicity | - | 0.9176 | 91.76% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.6742 | 67.42% |
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 | 94.73% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.09% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.98% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.53% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.15% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.75% | 86.33% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.86% | 98.59% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.70% | 91.11% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.41% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.21% | 99.23% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.14% | 95.83% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.09% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162935573 |
| LOTUS | LTS0005246 |
| wikiData | Q105152161 |