Aflaquinolone B
| Internal ID | bc5f2f5a-f268-48a1-a7c4-bf68990815b5 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Phenylquinolines |
| IUPAC Name | (3S,4S)-4,5-dihydroxy-6-[(E)-2-[(1R,3S,4R)-4-hydroxy-1,3-dimethylcyclohexyl]ethenyl]-3-methoxy-4-phenyl-1,3-dihydroquinolin-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H31NO5/c1-16-15-25(2,14-12-20(16)28)13-11-17-9-10-19-21(22(17)29)26(31,18-7-5-4-6-8-18)23(32-3)24(30)27-19/h4-11,13,16,20,23,28-29,31H,12,14-15H2,1-3H3,(H,27,30)/b13-11+/t16-,20+,23+,25+,26-/m0/s1 |
| InChI Key | VHCOEFMALBJZLE-AXOBRITRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H31NO5 |
| Molecular Weight | 437.50 g/mol |
| Exact Mass | 437.22022309 g/mol |
| Topological Polar Surface Area (TPSA) | 99.00 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEMBL2024579 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9783 | 97.83% |
| Caco-2 | - | 0.6611 | 66.11% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5271 | 52.71% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8879 | 88.79% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8572 | 85.72% |
| BSEP inhibitior | + | 0.8897 | 88.97% |
| P-glycoprotein inhibitior | + | 0.6266 | 62.66% |
| P-glycoprotein substrate | - | 0.5152 | 51.52% |
| CYP3A4 substrate | + | 0.7016 | 70.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8374 | 83.74% |
| CYP3A4 inhibition | - | 0.6476 | 64.76% |
| CYP2C9 inhibition | - | 0.7713 | 77.13% |
| CYP2C19 inhibition | - | 0.6650 | 66.50% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | - | 0.6700 | 67.00% |
| CYP2C8 inhibition | + | 0.6735 | 67.35% |
| CYP inhibitory promiscuity | - | 0.8038 | 80.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6282 | 62.82% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.9642 | 96.42% |
| Skin irritation | - | 0.7764 | 77.64% |
| Skin corrosion | - | 0.9372 | 93.72% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8060 | 80.60% |
| Micronuclear | + | 0.6100 | 61.00% |
| Hepatotoxicity | - | 0.5437 | 54.37% |
| skin sensitisation | - | 0.8698 | 86.98% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8758 | 87.58% |
| Acute Oral Toxicity (c) | III | 0.5371 | 53.71% |
| Estrogen receptor binding | + | 0.7598 | 75.98% |
| Androgen receptor binding | + | 0.7521 | 75.21% |
| Thyroid receptor binding | + | 0.6494 | 64.94% |
| Glucocorticoid receptor binding | + | 0.7484 | 74.84% |
| Aromatase binding | + | 0.7582 | 75.82% |
| PPAR gamma | + | 0.7695 | 76.95% |
| Honey bee toxicity | - | 0.8209 | 82.09% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9288 | 92.88% |
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 | 99.43% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 98.08% | 94.75% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 96.83% | 94.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.28% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.87% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.17% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.99% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.47% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.35% | 98.95% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 91.73% | 94.08% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.66% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.51% | 90.17% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 88.99% | 94.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.30% | 96.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 84.26% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.58% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.10% | 95.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.09% | 82.69% |
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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| PubChem | 57380850 |
| LOTUS | LTS0208411 |
| wikiData | Q77386179 |