Aflaquinolone H
| Internal ID | 72e06c84-5800-4db2-a892-e3a2896be9ac |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines |
| IUPAC Name | (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(1R,3S)-3-hydroxy-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H29NO6/c1-24(14-12-19(28)25(2,31)15-24)13-11-16-9-10-18-20(21(16)29)26(32,17-7-5-4-6-8-17)22(33-3)23(30)27-18/h4-11,13,22,29,31-32H,12,14-15H2,1-3H3,(H,27,30)/b13-11+/t22-,24-,25+,26+/m1/s1 |
| InChI Key | OYOKDZBQGKJNKC-YKHZTBTGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H29NO6 |
| Molecular Weight | 451.50 g/mol |
| Exact Mass | 451.19948764 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.12 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(1R,3S)-3-hydroxy-1,3-dimethyl-4-oxocyclohexyl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one |
| (3S,4S)-4,5-dihydroxy-6-((E)-2-((1R,3S)-3-hydroxy-1,3-dimethyl-4-oxocyclohexyl)ethenyl)-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one |
| RefChem:110017 |
| CHEBI:215041 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9459 | 94.59% |
| Caco-2 | - | 0.7698 | 76.98% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5914 | 59.14% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8853 | 88.53% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8643 | 86.43% |
| BSEP inhibitior | + | 0.9344 | 93.44% |
| P-glycoprotein inhibitior | + | 0.6581 | 65.81% |
| P-glycoprotein substrate | - | 0.6228 | 62.28% |
| CYP3A4 substrate | + | 0.6768 | 67.68% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8487 | 84.87% |
| CYP3A4 inhibition | - | 0.7107 | 71.07% |
| CYP2C9 inhibition | - | 0.7549 | 75.49% |
| CYP2C19 inhibition | - | 0.6309 | 63.09% |
| CYP2D6 inhibition | - | 0.9190 | 91.90% |
| CYP1A2 inhibition | - | 0.6841 | 68.41% |
| CYP2C8 inhibition | + | 0.7501 | 75.01% |
| CYP inhibitory promiscuity | - | 0.8421 | 84.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6073 | 60.73% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9428 | 94.28% |
| Skin irritation | - | 0.7751 | 77.51% |
| Skin corrosion | - | 0.9354 | 93.54% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6818 | 68.18% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5413 | 54.13% |
| skin sensitisation | - | 0.8841 | 88.41% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7815 | 78.15% |
| Acute Oral Toxicity (c) | III | 0.5009 | 50.09% |
| Estrogen receptor binding | + | 0.8132 | 81.32% |
| Androgen receptor binding | + | 0.8193 | 81.93% |
| Thyroid receptor binding | + | 0.6724 | 67.24% |
| Glucocorticoid receptor binding | + | 0.7808 | 78.08% |
| Aromatase binding | + | 0.7459 | 74.59% |
| PPAR gamma | + | 0.8017 | 80.17% |
| Honey bee toxicity | - | 0.8463 | 84.63% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9552 | 95.52% |
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 | 99.25% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.05% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.73% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.19% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.96% | 96.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 94.94% | 94.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.10% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.06% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.54% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.74% | 94.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.89% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.87% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.59% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.55% | 95.89% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.01% | 95.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 82.69% | 95.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.74% | 91.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.73% | 96.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 80.41% | 95.69% |
| CHEMBL5028 | O14672 | ADAM10 | 80.39% | 97.50% |
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| PubChem | 146683956 |
| LOTUS | LTS0036779 |
| wikiData | Q105203443 |