Azamerone
| Internal ID | 897f8f67-8ad2-46e1-bb65-86d5a8e03bfd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aryl ketones > Aryl alkyl ketones |
| IUPAC Name | (3R,10S)-6-acetyl-3-chloro-10-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-10-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]phthalazin-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H32Cl2N2O5/c1-12(30)19-18-14(11-28-29-19)25(33,10-15-22(2,3)16(26)7-8-24(15,6)32)21-13(20(18)31)9-17(27)23(4,5)34-21/h11,15-17,32-33H,7-10H2,1-6H3/t15-,16-,17+,24-,25-/m0/s1 |
| InChI Key | FKSQFICQDFLQEW-SASIKFOMSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C25H32Cl2N2O5 |
| Molecular Weight | 511.40 g/mol |
| Exact Mass | 510.1688275 g/mol |
| Topological Polar Surface Area (TPSA) | 110.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (3R,10S)-6-acetyl-3-chloro-10-[[(1S,3S,6S)-3-chloro-6-hydroxy-2,2,6-trimethylcyclohexyl]methyl]-10-hydroxy-2,2-dimethyl-3,4-dihydropyrano[3,2-g]phthalazin-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | - | 0.6991 | 69.91% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7315 | 73.15% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8572 | 85.72% |
| OATP1B3 inhibitior | + | 0.9194 | 91.94% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8995 | 89.95% |
| P-glycoprotein inhibitior | + | 0.5824 | 58.24% |
| P-glycoprotein substrate | - | 0.5132 | 51.32% |
| CYP3A4 substrate | + | 0.6901 | 69.01% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8511 | 85.11% |
| CYP3A4 inhibition | - | 0.6887 | 68.87% |
| CYP2C9 inhibition | - | 0.7606 | 76.06% |
| CYP2C19 inhibition | - | 0.6896 | 68.96% |
| CYP2D6 inhibition | - | 0.8746 | 87.46% |
| CYP1A2 inhibition | - | 0.5934 | 59.34% |
| CYP2C8 inhibition | + | 0.5837 | 58.37% |
| CYP inhibitory promiscuity | - | 0.7557 | 75.57% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4895 | 48.95% |
| Eye corrosion | - | 0.9840 | 98.40% |
| Eye irritation | - | 0.9177 | 91.77% |
| Skin irritation | - | 0.7254 | 72.54% |
| Skin corrosion | - | 0.9180 | 91.80% |
| Ames mutagenesis | - | 0.5570 | 55.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7320 | 73.20% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8177 | 81.77% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.8279 | 82.79% |
| Acute Oral Toxicity (c) | III | 0.5778 | 57.78% |
| Estrogen receptor binding | + | 0.7238 | 72.38% |
| Androgen receptor binding | + | 0.6396 | 63.96% |
| Thyroid receptor binding | + | 0.5854 | 58.54% |
| Glucocorticoid receptor binding | + | 0.8082 | 80.82% |
| Aromatase binding | + | 0.7496 | 74.96% |
| PPAR gamma | + | 0.6771 | 67.71% |
| Honey bee toxicity | - | 0.7541 | 75.41% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.52% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.98% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 95.20% | 85.30% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.91% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.51% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.06% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.00% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.77% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.11% | 99.23% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.82% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.44% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.43% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.29% | 90.08% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.80% | 94.00% |
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 | 11684910 |
| LOTUS | LTS0068926 |
| wikiData | Q77421609 |