Aniduquinolone C
| Internal ID | 97329bf9-04dc-4f84-aa27-8c6f45e8d17d |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines |
| IUPAC Name | (3S,4S)-4,5-dihydroxy-3-methoxy-6-(3-methylbut-2-enyl)-4-phenyl-1,3-dihydroquinolin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H23NO4/c1-13(2)9-10-14-11-12-16-17(18(14)23)21(25,15-7-5-4-6-8-15)19(26-3)20(24)22-16/h4-9,11-12,19,23,25H,10H2,1-3H3,(H,22,24)/t19-,21+/m1/s1 |
| InChI Key | DRIVJEVMJVKUHC-CTNGQTDRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H23NO4 |
| Molecular Weight | 353.40 g/mol |
| Exact Mass | 353.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 78.80 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL2431782 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.7482 | 74.82% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5748 | 57.48% |
| OATP2B1 inhibitior | - | 0.7201 | 72.01% |
| OATP1B1 inhibitior | + | 0.8966 | 89.66% |
| OATP1B3 inhibitior | + | 0.9253 | 92.53% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8572 | 85.72% |
| P-glycoprotein inhibitior | + | 0.5878 | 58.78% |
| P-glycoprotein substrate | - | 0.7060 | 70.60% |
| CYP3A4 substrate | + | 0.6055 | 60.55% |
| CYP2C9 substrate | - | 0.8123 | 81.23% |
| CYP2D6 substrate | - | 0.7996 | 79.96% |
| CYP3A4 inhibition | - | 0.5851 | 58.51% |
| CYP2C9 inhibition | + | 0.5186 | 51.86% |
| CYP2C19 inhibition | + | 0.5277 | 52.77% |
| CYP2D6 inhibition | - | 0.8532 | 85.32% |
| CYP1A2 inhibition | - | 0.6150 | 61.50% |
| CYP2C8 inhibition | + | 0.4884 | 48.84% |
| CYP inhibitory promiscuity | + | 0.7506 | 75.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6712 | 67.12% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9295 | 92.95% |
| Skin irritation | - | 0.8145 | 81.45% |
| Skin corrosion | - | 0.9388 | 93.88% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4034 | 40.34% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.6359 | 63.59% |
| skin sensitisation | - | 0.8671 | 86.71% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.6149 | 61.49% |
| Acute Oral Toxicity (c) | III | 0.6505 | 65.05% |
| Estrogen receptor binding | + | 0.7908 | 79.08% |
| Androgen receptor binding | + | 0.6816 | 68.16% |
| Thyroid receptor binding | + | 0.6407 | 64.07% |
| Glucocorticoid receptor binding | + | 0.8076 | 80.76% |
| Aromatase binding | + | 0.7266 | 72.66% |
| PPAR gamma | + | 0.7925 | 79.25% |
| Honey bee toxicity | - | 0.8284 | 82.84% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9269 | 92.69% |
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 | 98.99% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.74% | 94.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.73% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.89% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.11% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.39% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.14% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 89.22% | 94.08% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.72% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.83% | 90.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 84.15% | 92.88% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.81% | 94.73% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.85% | 94.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.93% | 93.03% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.67% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.59% | 95.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.30% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 72703462 |
| LOTUS | LTS0272212 |
| wikiData | Q77506816 |