Yaequinolone E
| Internal ID | f978e845-f1b8-418c-a908-f5a2cab29438 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines |
| IUPAC Name | (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(1E)-3-methylbuta-1,3-dienyl]-1,3-dihydroquinolin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H23NO5/c1-13(2)5-6-14-7-12-17-18(19(14)24)22(26,20(28-4)21(25)23-17)15-8-10-16(27-3)11-9-15/h5-12,20,24,26H,1H2,2-4H3,(H,23,25)/b6-5+/t20-,22+/m0/s1 |
| InChI Key | QBZBACCGHXCJIP-KJXQILNXSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H23NO5 |
| Molecular Weight | 381.40 g/mol |
| Exact Mass | 381.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 88.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| Yaequinolone G |
| ACon1_001005 |
| CHEBI:193077 |
| NCGC00169766-01 |
| (3R,4R)-4,5-dihydroxy-3-methoxy-4-(4-methoxyphenyl)-6-[(1E)-3-methylbuta-1,3-dien-1-yl]-1,3-dihydroquinolin-2-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9691 | 96.91% |
| Caco-2 | + | 0.6876 | 68.76% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4531 | 45.31% |
| OATP2B1 inhibitior | - | 0.7155 | 71.55% |
| OATP1B1 inhibitior | + | 0.8876 | 88.76% |
| OATP1B3 inhibitior | + | 0.9404 | 94.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8013 | 80.13% |
| P-glycoprotein inhibitior | + | 0.7245 | 72.45% |
| P-glycoprotein substrate | - | 0.6106 | 61.06% |
| CYP3A4 substrate | + | 0.6661 | 66.61% |
| CYP2C9 substrate | + | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8212 | 82.12% |
| CYP3A4 inhibition | + | 0.6440 | 64.40% |
| CYP2C9 inhibition | - | 0.5152 | 51.52% |
| CYP2C19 inhibition | - | 0.5249 | 52.49% |
| CYP2D6 inhibition | - | 0.8885 | 88.85% |
| CYP1A2 inhibition | - | 0.7558 | 75.58% |
| CYP2C8 inhibition | + | 0.5880 | 58.80% |
| CYP inhibitory promiscuity | + | 0.6317 | 63.17% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5940 | 59.40% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.8736 | 87.36% |
| Skin irritation | - | 0.8253 | 82.53% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4923 | 49.23% |
| Micronuclear | + | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5233 | 52.33% |
| skin sensitisation | - | 0.8812 | 88.12% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6859 | 68.59% |
| Acute Oral Toxicity (c) | III | 0.5976 | 59.76% |
| Estrogen receptor binding | + | 0.8364 | 83.64% |
| Androgen receptor binding | + | 0.7545 | 75.45% |
| Thyroid receptor binding | + | 0.8359 | 83.59% |
| Glucocorticoid receptor binding | + | 0.7507 | 75.07% |
| Aromatase binding | + | 0.6862 | 68.62% |
| PPAR gamma | + | 0.7248 | 72.48% |
| Honey bee toxicity | - | 0.8327 | 83.27% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8948 | 89.48% |
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 | 99.50% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.28% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.54% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.63% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.20% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.95% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.77% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.00% | 98.95% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.36% | 92.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.70% | 97.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.69% | 96.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.80% | 94.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 82.55% | 88.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.54% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.51% | 90.24% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.38% | 86.92% |
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 | 16091462 |
| LOTUS | LTS0038423 |
| wikiData | Q77515049 |