(4R,5R)-4,5-bis(8-hydroxyquinolin-4-yl)oxolan-2-one
| Internal ID | 42f1bc97-3854-4f13-af16-c3f2e763b346 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Hydroxyquinolines |
| IUPAC Name | (4R,5R)-4,5-bis(8-hydroxyquinolin-4-yl)oxolan-2-one |
| SMILES (Canonical) | C1C(C(OC1=O)C2=C3C=CC=C(C3=NC=C2)O)C4=C5C=CC=C(C5=NC=C4)O |
| SMILES (Isomeric) | C1[C@@H]([C@@H](OC1=O)C2=C3C=CC=C(C3=NC=C2)O)C4=C5C=CC=C(C5=NC=C4)O |
| InChI | InChI=1S/C22H16N2O4/c25-17-5-1-3-13-12(7-9-23-20(13)17)16-11-19(27)28-22(16)15-8-10-24-21-14(15)4-2-6-18(21)26/h1-10,16,22,25-26H,11H2/t16-,22+/m1/s1 |
| InChI Key | SEFQVLVYMCUORS-ZHRRBRCNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H16N2O4 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.11100700 g/mol |
| Topological Polar Surface Area (TPSA) | 92.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9857 | 98.57% |
| Caco-2 | - | 0.7918 | 79.18% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6451 | 64.51% |
| OATP2B1 inhibitior | - | 0.5835 | 58.35% |
| OATP1B1 inhibitior | + | 0.9441 | 94.41% |
| OATP1B3 inhibitior | + | 0.9079 | 90.79% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.8594 | 85.94% |
| P-glycoprotein inhibitior | - | 0.5944 | 59.44% |
| P-glycoprotein substrate | - | 0.8308 | 83.08% |
| CYP3A4 substrate | + | 0.5515 | 55.15% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | - | 0.8198 | 81.98% |
| CYP3A4 inhibition | - | 0.7891 | 78.91% |
| CYP2C9 inhibition | - | 0.6311 | 63.11% |
| CYP2C19 inhibition | - | 0.7121 | 71.21% |
| CYP2D6 inhibition | - | 0.8966 | 89.66% |
| CYP1A2 inhibition | + | 0.5772 | 57.72% |
| CYP2C8 inhibition | - | 0.6594 | 65.94% |
| CYP inhibitory promiscuity | - | 0.6837 | 68.37% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6024 | 60.24% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.8244 | 82.44% |
| Skin irritation | - | 0.7681 | 76.81% |
| Skin corrosion | - | 0.9730 | 97.30% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6101 | 61.01% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8990 | 89.90% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.4542 | 45.42% |
| Acute Oral Toxicity (c) | III | 0.4875 | 48.75% |
| Estrogen receptor binding | + | 0.7841 | 78.41% |
| Androgen receptor binding | + | 0.7624 | 76.24% |
| Thyroid receptor binding | + | 0.6285 | 62.85% |
| Glucocorticoid receptor binding | + | 0.8042 | 80.42% |
| Aromatase binding | + | 0.5613 | 56.13% |
| PPAR gamma | + | 0.7721 | 77.21% |
| Honey bee toxicity | - | 0.9549 | 95.49% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4161 | 41.61% |
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 | 97.81% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 96.72% | 99.23% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.66% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.88% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.25% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.77% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.16% | 98.95% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 88.74% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.67% | 98.75% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.32% | 93.99% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.39% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.21% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.40% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.01% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.47% | 97.09% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.99% | 96.39% |
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 | 162984963 |
| LOTUS | LTS0270983 |
| wikiData | Q105251135 |